smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 2616579 VEJBBGJWJUIJOL-VWLOTQADSA-N 488.573 3.641 30 40 JHEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C(=O)OC)cc1 8400363 PRFFAEIPKSGSMQ-LPCFMYKTSA-N 496.545 3.842 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9436678 ROXCZGVZABALRI-RUZDIDTESA-N 487.508 3.993 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 19972608 IAKWJXZWAVVSCU-DEOSSOPVSA-N 482.577 3.941 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1 32507489 JVZOANWXCBUJKQ-QVYPKILJSA-N 452.960 3.632 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639319 MATXSYJZUZNNBE-DBOZTHHTSA-N 465.822 3.750 30 40 JHEB C#CCOc1ccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1 72273239 IYERPIOTGRTLIQ-IBGZPJMESA-N 466.481 3.534 30 40 JHEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(C)c2ccccc21 100084645 YJXPUTSQUJRBQR-LVWGJNHUSA-N 487.582 3.690 30 40 JHEB COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(OC)c(OC)c2)cc1 103965124 HQWBVNBECAMGSY-FEYWKWKCSA-N 483.517 3.779 30 40 JHEB Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 408992335 AFQXRQKTSVGHKX-UHFFFAOYSA-N 468.513 3.979 30 40 JHEB C#CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc([N+](=O)[O-])cc1OC 409057020 GEWVNINLLRSCMG-ZDQJFFFYSA-N 467.459 3.547 30 40 JHEB C#CCOc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409365314 YJBSLHSHKOUJRT-UHFFFAOYSA-N 476.714 3.811 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)O 1531231392 HMFHLVRGZOJESA-ZXCVBSDHSA-N 458.312 3.846 30 40 JHEB Cc1ccc(Cn2cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c(-c3ccc(C)cc3)n2)cc1 9378411 VXYNTPRMLRRDCB-UHFFFAOYSA-N 453.550 3.755 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 15924677 BAJGZISMZLHZNS-WAIKUNEKSA-N 488.500 3.783 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1OC 20130681 HZLFSNPRZCPHLW-QFIPXVFZSA-N 483.521 3.532 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 33834303 QELDAYDXUHGIPF-RDBACFOTSA-N 476.913 3.814 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 102931913 GAEMFGXQQXXTNP-AYWGPLOBSA-N 484.980 3.883 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1Cl 226080155 YDNZXTLCIYHUDB-UHFFFAOYSA-N 473.982 3.943 30 40 JHEB CCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409772 WYGUNWUUSFCNFS-UKTVDESPSA-N 495.757 3.574 30 40 JHEB C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@](C)(c3ccccc3)O[C@]12C(=O)CO 4172340 HCKFPALGXKOOBK-NRYMJLQJSA-N 496.575 3.556 30 40 JHEB biogenic,in-man COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(/C(O)=N/S(=O)(=O)c1ccccc1)CC2 8828132 SPVSCSFKYYSZCM-HSZRJFAPSA-N 452.532 3.954 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(O)cc2)nc1C 9243455 RPVYMQMCPJRVKK-GOSISDBHSA-N 480.498 3.735 30 40 JHEB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3(C#N)CCCCC3)nnc12 9615979 BOGQZAKWDFPSEC-UHFFFAOYSA-N 452.584 3.525 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198159 POPVTOPPMIQJPU-JBEBIEQOSA-N 492.532 3.737 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 20169210 KKKZJFPTHVGLFC-POCHDABASA-N 485.577 3.667 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC 20569520 KDURLVCWLAKEBY-ZGFCVWDJSA-N 483.561 3.803 30 40 JHEB N#Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc3ccccc3c2=O)cc1 24719892 TXKYOSRHTRLVJD-UHFFFAOYSA-N 483.553 3.796 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33828953 JNFQILCLTWMMGI-INIZCTEOSA-N 483.569 3.763 30 40 JHEB Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 36387195 XRVHUCAOPXJNKF-UHFFFAOYSA-N 483.619 3.691 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC#N 98087012 JWKZWXWROYSWCO-NDENLUEZSA-N 451.504 3.889 30 40 JHEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 101308246 BCMQZWBLFZIBAH-DGJSXLQFSA-N 480.995 3.689 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 102517931 GEZOEGAIXJRDLG-WZLGSTDNSA-N 496.991 3.807 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102705452 IUGFFMBDQJVEDG-ZHHPLPSFSA-N 482.577 3.784 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1 102890394 GMRITRGXDAOGOS-SBXHHDGASA-N 482.577 3.866 30 40 JHEB CN(CCc1ccncc1)C(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1 585294684 TYPWJRYGNKPGKA-IBGZPJMESA-N 461.595 3.694 30 40 JHEB CCOC(=O)c1c(OCc2ccc(C#N)cc2)c(C(=O)N2CCN(Cc3ccccc3)CC2)cn1C 13534581 DJMMJELAGOICNC-UHFFFAOYSA-N 486.572 3.610 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 16945945 XHVIUEQYCYHKPN-HSZRJFAPSA-N 498.576 3.559 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 22019212 LVYOSBSLHMDDSI-FQEVSTJZSA-N 477.634 3.965 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)/N=c2\cc[nH]n2[C@H](C)C2CC2)c1 101985330 LIHVQFIFOISIPV-MVXIZWJUSA-N 450.564 3.910 30 40 JHEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NS(=O)(=O)c2ccccc2Cl)c1 102783869 QWDFLGQTKHQXEO-ZBJSNUHESA-N 455.989 3.734 30 40 JHEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)OC 408910883 LSYKAUVURGWCIQ-JMIUGGIZSA-N 499.261 3.596 30 40 JHEB COc1cccc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O[C@@H](C)C(=O)O 409245121 NRWFRWXKCKFJIL-XRCKDRLDSA-N 497.573 3.618 30 40 JHEB CC[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409409528 WCHDQIQBTOKJOK-UKTVDESPSA-N 462.300 3.676 30 40 JHEB CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F 2333902 WYXJTJDFCMNTBC-SFHVURJKSA-N 471.300 3.972 30 40 JHEB C=C1CC[C@@H]2[C@@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O 8385178 PUIQSQQJZQROJF-NVRZZMOUSA-N 476.566 3.675 30 40 JHEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8857804 NAPSKZVCSDPLAE-XMMPIXPASA-N 464.562 3.774 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9302396 OWRZKXFCMOGSHA-UHFFFAOYSA-N 480.981 3.619 30 40 JHEB Cc1c(C#N)c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)n(Cc2ccco2)c1C 9442634 GJBPRPGBUVVMPC-UHFFFAOYSA-N 473.455 3.544 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nnc12 9597135 VHIYVPSIEFWAHB-GFCCVEGCSA-N 484.925 3.911 30 40 JHEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1Cl 9950545 SPMHMIYRXWNEAJ-UHFFFAOYSA-N 496.416 3.712 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)C)C3)cc1 11667702 DHKDEMYDZWCMPX-UHFFFAOYSA-N 460.625 3.669 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 13120458 XRORJBCOFPXTQD-OAQYLSRUSA-N 458.917 3.780 30 40 JHEB COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C1\CCc2ccccc21 16035624 ORTQREHQCNKKNQ-GAHSAUKSSA-N 453.564 3.988 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Br)cc1 19882174 LMFKCDPXZLBKLF-IBGZPJMESA-N 458.356 3.764 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1C 33767818 OJHDUTUZLIQEOV-UHFFFAOYSA-N 467.570 3.923 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC(N(C)C(C)=O)CC2)ccc1Cl 62564087 HHQHRYFWIHNJEP-UHFFFAOYSA-N 490.025 3.804 30 40 JHEB CCOC(=O)CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 97296539 RRRBAHMLURRZAB-AYKLPDECSA-N 465.462 3.808 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102729091 KZQJJXHZMZDCKG-NHFXJNLRSA-N 468.437 3.774 30 40 JHEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 102962254 UQPPVOMERWAGII-MCNQUGEWSA-N 454.508 3.734 30 40 JHEB C(#C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 195753862 LQCOSCHQCHLTJW-UHFFFAOYSA-N 451.157 3.748 30 40 JHEB COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 408787654 DEMCVNBGARRKRC-BIQZSBNKSA-N 460.895 3.824 30 40 JHEB CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)c1 409052371 DBCNHZIDXNUCLC-CUFOLSQRSA-N 454.504 3.951 30 40 JHEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(N)=O)cc3)cc12 409293939 KETVEJVFQSMIAO-UHFFFAOYSA-N 468.469 3.565 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c([N+](=O)[O-])c1 1531339528 UXUQZFMGTGFYQA-SSDVNMTOSA-N 473.283 3.827 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9243149 JECOOODQDWZJNW-HSZRJFAPSA-N 467.562 3.970 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9274429 UKXGGKXRSRDCQW-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F 9328912 NCNJVAOHIMZGQG-LSDHHAIUSA-N 497.552 3.942 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20358590 GWJVRDKDERWPAD-MZNJEOGPSA-N 464.562 3.939 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 102929927 GWLKDHQUYRNIFK-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1[N+](=O)[O-] 408702744 QEAMPEKCFVCEPO-FQEVSTJZSA-N 469.450 3.896 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(C(=O)O)cc1 409403590 IMFOGLDBMWVSDB-SNHGZMDHSA-N 480.904 3.767 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N2CCCC2)c1 8980692 MHCKVIIENPORQI-KRWDZBQOSA-N 476.982 3.889 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)cc1 9492132 YEYSRAQGYGDIOA-INIZCTEOSA-N 496.010 3.627 30 40 JHEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)c1 13811318 WLLKMYWEJMQMDK-SVOCCOSCSA-N 451.551 3.658 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 19928849 QJTIWBWUEKIEPC-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C1=O 58882367 LJXJYORMTCAWTI-HAHDFKILSA-N 472.497 3.852 30 40 JHEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1 95116726 HYBPLOVNEWGFHP-HXUWFJFHSA-N 453.930 3.555 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102885707 WZURLZOFYFTPRL-AYWGPLOBSA-N 469.534 3.949 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(I)cc1 102926543 ZFSDYZAWQWWIBB-SELCWUDQSA-N 477.298 3.749 30 40 JHEB C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OC 409054243 TVBQMHAPVUGVQR-QNGOZBTKSA-N 477.538 3.877 30 40 JHEB COCc1c(Br)c(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1C#N 409369591 QFLQCAQWMLSCIX-UHFFFAOYSA-N 458.234 3.595 30 40 JHEB C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)NC(=O)CO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524729378 QTQGFSMAFAFYLT-NBNPMHAISA-O 498.559 3.941 30 40 JHEB biogenic C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(=O)OCCCC)cc3)nnc12 3333238 BDZSCVROWZATOW-UHFFFAOYSA-N 491.573 3.918 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 8858439 XTMUUNYMVBTAFG-XMMPIXPASA-N 482.552 3.915 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cc(OC)ccc2OC)cc1 9067227 BTYCQOZSELRWQV-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9380185 ZBIRXUXQASMUIX-VWLOTQADSA-N 494.588 3.703 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9390851 YWNHNQBPVGFYOJ-UHFFFAOYSA-N 475.954 3.572 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 9665841 ORFIVNURTJUUBY-UHFFFAOYSA-N 463.515 3.569 30 40 JHEB CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)NC1=O 13306084 YSAXNMWEDKCWGO-YODDIOPGSA-N 482.381 3.548 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O 15401580 RFEXXKFFKLUVTR-PWBYKJLBSA-N 495.604 3.678 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20230868 FONYHMJQTDYRHC-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20266639 GGVFIGADMGFTJQ-OSPHWJPCSA-N 464.562 3.939 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O 102607284 OKRPRDRIDSOVPM-AYWGPLOBSA-N 458.470 3.986 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409207036 ZFLLWOFSIBKUQQ-UDWIEESQSA-N 452.488 3.698 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC(C)=O 409406595 KMAAJYAYETXCHY-LWWSYDQCSA-N 481.730 3.568 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12 3293637 OZDCRLLAOUUIDX-UHFFFAOYSA-N 455.927 3.623 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8383923 UOICDYGANCZNMU-CMJOXMDJSA-N 497.544 3.651 30 40 JHEB C=CCn1c(Sc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])nnc1-c1cccc(OC)c1 8781034 ACJIBEAKDBFLQY-UHFFFAOYSA-N 457.424 3.806 30 40 JHEB Brc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1 8853449 MOAWFKXLTRKEKH-BUVRLJJBSA-N 468.359 3.529 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21 11650668 YDJZSUZGYSQSKL-UHFFFAOYSA-N 491.038 3.501 30 40 JHEB N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@H]34)[C@H]12 13816433 MISWCEUIGXCGJL-AOZBIIBSSA-N 465.868 3.556 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC 19938496 NNHVTZQDNHLSSE-FYSMJZIKSA-N 480.561 3.557 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 20229085 NDUCRVDNKMHRHJ-VWLOTQADSA-N 492.572 3.561 30 40 JHEB N#CCn1c(CN2CCN(CCOc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O 22800269 WWVAVQSNRKXUKX-UHFFFAOYSA-N 485.613 3.845 30 40 JHEB N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 27742874 XEQGFJPIBOPMPP-UHFFFAOYSA-N 452.898 3.830 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46 229860348 LNZBLWBXBJLXEL-INYHIEHMSA-N 482.540 3.751 30 40 JHEB biogenic C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cccc1OC 408529437 HUMVEZATJNZUBF-NDENLUEZSA-N 482.514 3.706 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCC(=O)O 409072488 VQCDOZZRQHELMG-RQZCQDPDSA-N 484.892 3.515 30 40 JHEB CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409229509 QBEPOFOZURQRFW-LICLKQGHSA-N 473.270 3.654 30 40 JHEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O 409241549 OIQLDYPZIPFUPM-OEAKJJBVSA-N 482.496 3.677 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)=O 409301642 BMWIVIKUYWHJMQ-UHFFFAOYSA-N 464.703 3.937 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(F)cc1 409408799 RPJXQUNSEWRHJG-KLDKWKSESA-N 450.466 3.563 30 40 JHEB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(Cc1ccc(C#N)cc1)CC2 1549168716 YKRXYVVAOKEQED-VWLOTQADSA-N 456.590 3.773 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1O 20102604 RCEREDDSPORZDT-ASSNKEHSSA-N 493.516 3.814 30 40 JHEB COCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C 28314147 RQCQFQHEQPYCAS-COPMAWBXSA-N 456.524 3.818 30 40 JHEB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102767709 PLRXHJNRIGJJLF-OTNCWRBYSA-N 485.496 3.635 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccc(C(C)(C)C)cc1 9643215 CDBRTNIDWFDHAN-UHFFFAOYSA-N 485.635 3.807 30 40 JHEB C=CCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409198357 DOYQHJOHPHFFLB-UHFFFAOYSA-N 457.777 3.596 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c1 59265057 GMMDNSXCNOLBQH-UHFFFAOYSA-N 453.486 3.793 30 40 JHEB CCc1ccc(N=C2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc1 408763127 NPLUJDZEXQPBLC-FDIDWWNZSA-N 484.990 3.701 30 40 JHEB C/N=C(\NC)c1ccc(N/C(=N/C)c2ccc(/C(=N\C)Nc3ccc(/C(=N/C)NC)cc3)cc2)cc1 96914695 DURPMPQUACRQDJ-UHFFFAOYSA-N 482.636 3.855 30 40 JHEB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(Oc3nnc(C)c(C)c3C#N)cc2)cc1 40060502 HSWUPKCPLWQETG-UHFFFAOYSA-N 451.508 3.541 30 40 JHEB COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 9140136 UCBWWUVVBXRENQ-ZVHZXABRSA-N 483.502 3.581 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccc(Br)cc1 9140171 LDPRJDMYIBHNPZ-XDHOZWIPSA-N 453.318 3.588 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 9275240 CIBZZZLEMWYQRG-WOOAAIBNSA-N 472.567 3.822 30 40 JHEB COC(=O)COc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119075 DYAWKMVCTDUALD-LSHDLFTRSA-N 488.709 3.629 30 40 JHEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(Br)cc1 10537186 JXNGWAPTKVTQEJ-UHFFFAOYSA-N 464.341 3.885 30 40 JHEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 13142433 HIAKOZJWUIGOAF-AEPNEWLMSA-N 457.602 3.893 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 13387760 PCUVEZUCSRWRGP-NRFANRHFSA-N 467.909 3.919 30 40 JHEB Cc1c(C#N)c(NC(=O)CN(C)Cc2ccccc2N2CCOCC2)n(Cc2ccccc2)c1C 15039002 NKJKPQPTCJUCMI-UHFFFAOYSA-N 471.605 3.932 30 40 JHEB Cc1cccc(-c2nnc(/N=C(\O)CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)s2)c1 21704735 MDRNOBDPXSFTHX-UHFFFAOYSA-N 485.635 3.725 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)n(C2CCCCC2)c1C 25798081 QYNQQMKDKYHNEY-OAQYLSRUSA-N 464.522 3.753 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32503995 OXRVELABMYYYFM-DZNXQGIDSA-N 469.415 3.833 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 34701221 KCSHVHPAWZNUHN-UHFFFAOYSA-N 493.589 3.610 30 40 JHEB CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCCCC)C(F)(F)F 102055318 FZNFQTNFDIJLBI-LBPRGKRZSA-N 466.316 3.927 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 102493954 NEMXQHOLORCELV-NXLSWJSLSA-N 491.544 3.811 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)s1 102496024 OMLYSCHSSVQJRX-UYTDBDHRSA-N 464.385 3.506 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1 102557771 GGMKMHJNBANIIK-LYJWTBIJSA-N 492.572 3.844 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408729478 FVICPMOZHSRQGZ-IMEWXKHHSA-N 451.979 3.544 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)NC1=S 408903801 ZLTBWIMZPNZPRT-CXUHLZMHSA-N 487.921 3.649 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9042231 ZOYLFSMDQZZQAJ-SBXHHDGASA-N 476.529 3.585 30 40 JHEB Cn1c([C@@H](C#N)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)nc2ccccc21 9546046 VKADJJJZCAWQPH-FQEVSTJZSA-N 456.527 3.815 30 40 JHEB N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 9670440 OLUHHPVONZNCAG-UHFFFAOYSA-N 471.494 3.898 30 40 JHEB COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1 12311358 CWTLGNPXKHSASH-SLEKFOPOSA-N 472.523 3.599 30 40 JHEB O=C1N/C(=N\N=C2\S[C@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)CS1 16807525 CEIHOMLIZWHMQN-SAZKUCFMSA-N 462.940 3.776 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 17138411 MFHALLAIWODLRL-HSZRJFAPSA-N 460.486 3.891 30 40 JHEB biogenic CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310344 GIYIVKFUKDKPBD-LYZDYTFKSA-N 488.631 3.718 30 40 JHEB COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c(O)c1 102246129 LMULTUUTQXPMOP-HYARGMPZSA-N 456.480 3.946 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 102930578 QQLYBDAUQLTLNC-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)O)n[nH]2)c1 408633350 MQIDYQQJZPAROC-OCKHKDLRSA-N 468.491 3.618 30 40 JHEB COc1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2Cc2ccco2)cc1 408962004 FIPGSOKOSKCZMS-AFKZWVQSSA-N 463.515 3.957 30 40 JHEB CC[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409353132 HGFFKJQMVLGTHD-LBPRGKRZSA-N 463.275 3.766 30 40 JHEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 1531383168 ZAPCXKYIUUASCE-MUFRIFMGSA-N 468.513 3.547 30 40 JHEB C=CC/N=C1\S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 1794599 GTGSVICDSABVPZ-VLZBMTSBSA-N 457.577 3.507 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 8837725 PXTZNVKSDOORHK-NHFXJNLRSA-N 473.913 3.630 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N(C)C)cc3)c([N+](=O)[O-])c2)cc1 9183587 LWYGZVYUYGJDRL-HZHRSRAPSA-N 469.523 3.916 30 40 JHEB O=C1/C(=N\S(=O)(=O)c2ccccc2)C(N2CCN(c3ccccc3)CC2)=C(O)c2ccccc21 9355011 WXSSSELOZOMYJG-VYIQYICTSA-N 473.554 3.762 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nnc1C1CCCCC1 13137456 JRWJQMMHYSHFBM-UHFFFAOYSA-N 493.655 3.502 30 40 JHEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)c(=O)c2c1 20735877 PNEFZYWCRCJRPF-UHFFFAOYSA-N 475.545 3.674 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(Cc2ccco2)c1C 23935627 LREHBISRXWOUBF-UHFFFAOYSA-N 486.498 3.792 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1OC 101303553 HGUIWUDMXSSBJY-RPPHORKFSA-N 495.022 3.510 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(OC)cc2)nc1C 102800021 MIUTZPFOPOTEJR-HVESIFNPSA-N 468.487 3.856 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102894819 ZTTSNHGGDURPBS-ZHHPLPSFSA-N 499.560 3.959 30 40 JHEB C#CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OC 408635084 YQDAJVJNPZGEHX-JMIUGGIZSA-N 467.503 3.727 30 40 JHEB CCOC(=O)c1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)sc(C)c1C 408742680 RZOWBMUVPKKRCL-DKNGMTOASA-N 463.968 3.961 30 40 JHEB COC(=O)COc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408793925 HCOZQBXTWICRLH-FQEVSTJZSA-N 483.904 3.642 30 40 JHEB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(CC#N)c4ccccc34)c2=O)=N1 409043493 MNFGMIKPUMVOKN-ZMIGGIFCSA-N 496.592 3.585 30 40 JHEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O 409166251 CYSJBBJTHBLEHK-NDENLUEZSA-N 450.476 3.540 30 40 JHEB O=C(COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1)N1CCOCC1 409284108 SJBOCDBTCYWWNF-UHFFFAOYSA-N 474.561 3.564 30 40 JHEB NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409297222 SPIOXTQYQKPYSA-UHFFFAOYSA-N 483.366 3.953 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)cc1 409310635 BQSDFTFNMJTVRH-CQSZACIVSA-N 472.339 3.934 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(OC)c1 1531292314 LIDUUWBTICXEOC-WYMPLXKRSA-N 488.338 3.856 30 40 JHEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 1531384774 MMFPIVQLFLXXQG-CVKSISIWSA-N 455.430 3.765 30 40 JHEB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C 9463982 FIWNUTWPEFNQSO-UHFFFAOYSA-N 466.494 3.535 30 40 JHEB COc1cc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3c(C)cccc3C)S2)cc(OC)c1OC 9613251 ABAAHYXFBUKLAJ-PYNCTGKJSA-N 484.578 3.670 30 40 JHEB O=[N+]([O-])c1ccc(/C=N\Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1 30072268 BDTFKCZGABLYBK-XYGWBWBKSA-N 470.493 3.959 30 40 JHEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408897623 ZAMMLRPHYRUUKM-LPYMAVHISA-N 486.462 3.925 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1OCC 409336335 NLMILJNHDLTAEE-JFFNAIDFSA-N 461.565 3.859 30 40 JHEB COC(=O)COc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531384264 FUPXOYVDPSBCEU-JFLMPSFJSA-N 473.485 3.515 30 40 JHEB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 2084281 SOJFEYRKAJATNF-MLPAPPSSSA-N 465.241 3.863 30 40 JHEB N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5430723 OFMYTVNDIRTGMR-OLKYXYMISA-N 471.465 3.586 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 8896697 FHZJHYXSMMLOSK-OAQYLSRUSA-N 483.634 3.968 30 40 JHEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 9492067 XVFBCAKROJRROB-XMMPIXPASA-N 495.992 3.980 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 12421044 JOFLQODFJGPZAF-UHFFFAOYSA-N 479.606 3.566 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)S/C1=N\c1ccccc1 18038288 DBBRYIRKIUNCCD-INNZGCGXSA-N 456.520 3.798 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1 32505144 HQZKQQHAUAXYIF-DZNXQGIDSA-N 485.414 3.846 30 40 JHEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C 71795555 GVCCTUZNRGYHGM-HHHXNRCGSA-N 481.512 3.992 30 40 JHEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1ccc(C)cc1 97942955 ZDRGBRNZVIAIKV-JXMROGBWSA-N 474.307 3.966 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311461 UOIPVWNJZYWCJE-TUBZRUKKSA-N 472.485 3.689 30 40 JHEB C=CCn1c(C)cc(C(=O)Cn2c(=O)/c(=C/c3ccsc3)s/c2=C/C(=O)C(C)(C)C)c1C 105794211 AAISZVXGOFTHRD-ABLMNQNHSA-N 468.644 3.683 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 408702765 QOEMOCZCBVWQGS-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB COC(=O)COc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408793930 HCOZQBXTWICRLH-HXUWFJFHSA-N 483.904 3.642 30 40 JHEB Cc1cc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])cc1C 408918022 FFYWBRPCNTXCFP-AYIBLLACSA-N 452.466 3.961 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1 409404531 DPIWTVBAQUIXEE-YHDSQAASSA-N 461.474 3.632 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 8845733 LRUNUBCBFPXORM-ODXCJYRJSA-N 463.515 3.961 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)oc2c1 9340726 GXMLYZYCEGMTEB-UHFFFAOYSA-N 462.546 3.956 30 40 JHEB COc1cc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)cc(OC)c1OC 12529294 ABAAHYXFBUKLAJ-TUCSVVMZSA-N 484.578 3.670 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccccc2)c2cccs2)CC1 12880589 FYZFHRLZHOCYRR-HSZRJFAPSA-N 465.600 3.926 30 40 JHEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccc4c(c3)OCO4)S2(=O)=O)cc1 20558840 MXTQKYIYLVHLBV-ZVHZXABRSA-N 462.527 3.888 30 40 JHEB Cc1ccc(-c2noc(CCC(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)n2)cc1 31796755 OOORXHUQIYYOOC-UHFFFAOYSA-N 473.512 3.505 30 40 JHEB COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1S(=O)(=O)N1CCCC1 34443002 OSHRZMZWWRLNCA-UHFFFAOYSA-N 457.548 3.608 30 40 JHEB CCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(Br)cc3)C2=O)cc1 100494775 DMUDFUIOTUVFDK-UXHMZNKVSA-N 475.368 3.771 30 40 JHEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O 409044084 ATDRSDRWHLEXSZ-NTEUORMPSA-N 457.289 3.757 30 40 JHEB O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(Cl)cc1 409363932 VAWUEUIBBWUDGN-UHFFFAOYSA-N 493.863 3.563 30 40 JHEB C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)C(CO)=C[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C 1077996873 ZLHWPIKKGZWBKR-WJHGWIJHSA-N 480.601 3.710 30 40 JHEB biogenic CC(C)[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O 3175885 NRSMNGQZZAOSIZ-LASGFXPTSA-N 451.957 3.685 30 40 JHEB Oc1c(I)cc(I)cc1/C=N\N=C/c1ccco1 8637385 OSPLYYWMKLKNQD-JYNHMFOOSA-N 466.016 3.647 30 40 JHEB O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 8763910 SHWIONPIUOUFNT-HXUWFJFHSA-N 460.398 3.782 30 40 JHEB N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(CCc2ccccc2)CC1 9361390 UEXSEUDQUNAEBA-RUZDIDTESA-N 490.611 3.918 30 40 JHEB C=CCn1c(C)cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c1C 17947209 ZMQUVWJAUUKWAN-UHFFFAOYSA-N 455.559 3.822 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1 20308960 CVTINSVBHVMUEM-OAQYLSRUSA-N 458.942 3.974 30 40 JHEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)O 59105919 POVHFUGTWFKWGS-OVCLIPMQSA-N 481.299 3.952 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]46 102456856 LNZBLWBXBJLXEL-IHTXBRMTSA-N 482.540 3.751 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1OC 102723564 NULSFNAWPCEPPB-MOBKVPTQSA-N 461.518 3.721 30 40 JHEB 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](CS)C(=O)O 118918876 RMDHGXDQIQAJFN-JKISNFFISA-N 491.650 3.710 30 40 JHEB C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)N=C1SCC(=O)NC1CCCCC1 625382 IIEKNPJQNBNSAZ-LDADJPATSA-N 473.595 3.620 30 40 JHEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2Cl)c(=O)n1-c1ccccc1 2211400 SMBRCAHQDKBEFR-XYCFDIFQSA-N 487.968 3.703 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Br)cc3)nnc12 3293569 AIXYCAUIPSCUKE-UHFFFAOYSA-N 470.352 3.724 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(Br)cc1 9008794 ULARRXBDNLETMU-WOOAAIBNSA-N 458.356 3.608 30 40 JHEB COc1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 9435403 WLLFROORDNOLRJ-UHFFFAOYSA-N 491.636 3.772 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(Br)cc1 9438844 AJEPUUPXHCADOR-IBGZPJMESA-N 467.323 3.709 30 40 JHEB COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1 12273849 PNXGJEZVTXIHKD-LPJLMIKISA-N 481.577 3.666 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 19972610 FNSRVGGNZDXRFK-QHCPKHFHSA-N 468.550 3.638 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(=O)OC)cc1 20149914 GZUHQUVAEFLAKC-QHCPKHFHSA-N 480.561 3.792 30 40 JHEB COc1ccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c(OC)c1 20151336 QOOLSQRWHXGGDE-UHFFFAOYSA-N 465.535 3.641 30 40 JHEB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 22920965 AIEMQNVMKHMVEJ-MHZLTWQESA-N 474.630 3.704 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCCO4)cc2C1=O 32736022 DFTUHUHZINXQAN-UHFFFAOYSA-N 483.480 3.744 30 40 JHEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1 36020636 IBMITUZMADBVBV-YDZHTSKRSA-N 452.450 3.804 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408730383 QJHBCQWKOFVXDT-IMEWXKHHSA-N 451.979 3.544 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 409050822 AMRXYGQJZFLGEC-UYRXBGFRSA-N 483.542 3.882 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1 409321628 UASGIVOCXFFRSE-UHFFFAOYSA-N 470.283 3.804 30 40 JHEB CCOC(=O)C1(C(=O)OCC)CC(CCC#N)(CCC#N)C(=O)C(CCC#N)(CCC#N)C1 4416791 OUIVGSVJNWOPRS-UHFFFAOYSA-N 454.527 3.650 30 40 JHEB CN(c1ccc(OCC(=O)NCCC/C(=N/O)c2cccs2)cc1)S(=O)(=O)c1cccs1 8754831 ISDIZGFDKWDIMR-NKFKGCMQSA-N 493.632 3.788 30 40 JHEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 9239862 FBZXTCSDQCEXNH-LNCBQNKISA-N 483.659 3.767 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9280121 XIKCJYXMXYMDNH-NPJIAGGLSA-N 490.556 3.976 30 40 JHEB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 9491475 QEBDNJKJDWTCNI-CYBMUJFWSA-N 460.987 3.916 30 40 JHEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)N3CCOCC3)ccc21 9530439 NKFOJWMJDQBJJE-OCKHKDLRSA-N 488.290 3.763 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@]12C(=O)N(C)c1ccccc12 10339254 URQHXTQMBDYFNQ-HAWMADMCSA-N 478.932 3.719 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OC)cc1 16741841 OOPUEVSLSXMVMP-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1 32507289 KMPIDSXUIMBFNX-QVYPKILJSA-N 452.960 3.632 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(NC(=O)c2cccs2)c1 35278847 VMMANYLQLWBSHX-UHFFFAOYSA-N 468.560 3.723 30 40 JHEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)c2c1 44166847 JDRKPISQSHZJSA-UHFFFAOYSA-N 460.534 3.665 30 40 JHEB CC(C)CNC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCC(C)C)C(F)(F)F 102055329 JXYSTQJBVWUNTR-LBPRGKRZSA-N 466.316 3.639 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118918541 QEYAEUZKMOAMQZ-LNRIXURASA-N 458.599 3.758 30 40 JHEB COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O 409290119 KDYDFRRWOZAGCD-UHFFFAOYSA-N 467.117 3.826 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)=O 1531278143 RIWDWAHODYFCFQ-ZMOGYAJESA-N 471.355 3.985 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2655521 CKYRVJSSHIMIKF-CYBMUJFWSA-N 468.604 3.599 30 40 JHEB N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)c1 4260293 BHVUBTWDQCAGGY-RBUKOAKNSA-N 474.565 3.825 30 40 JHEB biogenic,in-vitro COc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc1 8837713 VGYFGAUMFMQNPJ-HOGKFDNTSA-N 464.518 3.823 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 9969586 NQWGJSAFDFJXIF-KRWDZBQOSA-N 454.439 3.985 30 40 JHEB CC(C)C[C@@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 28338292 TZYWCYJVHRLUCT-YTFSRNRJSA-N 475.630 3.588 30 40 JHEB in-vitro C=CCN(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C 57995563 FQNGFRKYAFLQIR-MHZLTWQESA-N 461.562 3.989 30 40 JHEB Cc1ncc(CN2CCN(CCC#N)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12 95478318 RFTBZUYLVMQWOZ-UHFFFAOYSA-N 472.501 3.670 30 40 JHEB CCOC(=O)c1cc(N/N=C(/C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc(C(=O)OCC)c1 100890178 XJWUYRGXDBHGIX-JBASAIQMSA-N 488.500 3.725 30 40 JHEB C#CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC 409056540 HHJABKLPVRPWDH-CDYFAGBUSA-N 481.486 3.938 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 409154977 PDFFDEKXUBMEJH-BKUYFWCQSA-N 450.516 3.999 30 40 JHEB C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1 1667575440 JHIMKMJSPURRIM-DLVOJFISSA-N 456.568 3.923 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 703045 LNEZQYTZLMBOMW-WMZHIEFXSA-N 465.502 3.614 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F 8893268 QJLGLHXGWRIWDL-NRFANRHFSA-N 450.514 3.620 30 40 JHEB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C#N)cc2)NC(=S)N1C[C@@H]1CCCO1 9124910 HBLHJPAPDPAIJA-RBBKRZOGSA-N 477.546 3.789 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 9292894 LGEGDUIPAWBGOV-JOCHJYFZSA-N 465.506 3.942 30 40 JHEB N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 9345153 JNPCWKOBGHDWPE-QFNLQLBXSA-N 475.932 3.833 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 9672765 RJGYGRAMFSJMLH-AHYKXKOGSA-N 477.941 3.620 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(C(=O)C3CC3)CC2)nnc1-c1ccc(Cl)cc1Cl 14083458 YPEOGYARICATJE-UHFFFAOYSA-N 480.421 3.611 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 17162700 PPEUSHDILINGHA-QFIPXVFZSA-N 470.953 3.568 30 40 JHEB COc1ccc(-c2csc(NC(=O)CN3CCCN(Cc4ccc(C#N)cc4)CC3)n2)c(OC)c1 21407021 DHWHEZXQOSBZPZ-UHFFFAOYSA-N 491.617 3.845 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316304 LXLNWMSDRLLHPJ-VLWKVARASA-N 485.414 3.846 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 102170232 CUROWNMDCFDXLP-MOBKVPTQSA-N 470.591 3.537 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 225778778 MFQPCDXSKFHHHU-VIFPVBQESA-N 467.425 3.916 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 408549341 XQWDZYQQTIFCIL-UHFFFAOYSA-N 467.522 3.576 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O 408899801 QKWBOLBRQIYOQY-RGEXLXHISA-N 483.318 3.916 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 3631412 RRTKZAQCWCZBMI-DPZKZMLUSA-N 451.441 3.882 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)c3cccc(Cl)c3)nnc12 12590711 HENBEOGHRMDPIV-AWEZNQCLSA-N 453.955 3.853 30 40 JHEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 13570629 QCFNGYMAVUOMCS-AEFFLSMTSA-N 466.342 3.759 30 40 JHEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(OC)c(OC)c3)c2c1 15920413 SDKDLKPQANKDTB-QHCPKHFHSA-N 450.491 3.721 30 40 JHEB COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198062 RNOAOOOAKNHSEN-IZHWHUGBSA-N 462.506 3.728 30 40 JHEB N#Cc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)cc1 22226116 UXYANABWRXULHP-UHFFFAOYSA-N 459.550 3.980 30 40 JHEB N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccccc4OC(F)F)C3)CC2)cc1 30034766 SLKSLEKGSLXFEU-JOCHJYFZSA-N 496.558 3.746 30 40 JHEB C=C1C[C@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C 72320637 JFYYCQXZVIOBKU-XTYNNTHTSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102926924 MBMVEIFQNPHHKQ-SOIUSXPSSA-N 481.545 3.876 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 102927390 NDGOJODKFQKWKR-WZLGSTDNSA-N 464.562 3.869 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012529 BMEHESVLKHDSMH-UHFFFAOYSA-N 495.557 3.612 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OC 408855118 CEYDODMBRGEPEP-XMHGGMMESA-N 450.491 3.888 30 40 JHEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc(Br)c1OCC#N 408984519 HWLAMDDQDXJEQD-LJQANCHMSA-N 485.338 3.935 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OC 408989743 LVQQRECEUGODQW-STZFKDTASA-N 492.528 3.594 30 40 JHEB C=CCc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O 409215247 WAOAPDFYFDLZIH-ITYLOYPMSA-N 465.602 3.765 30 40 JHEB CCOC(=O)/C(C#N)=N/Nc1c(Br)cc(Br)cc1Br 653421 GXMNKFPMBJAHHP-CXUHLZMHSA-N 453.916 3.829 30 40 JHEB COc1ccc(/N=C2\N=C(Nc3ccc(I)cc3)N=C(C)[C@H]2[N+](=O)[O-])cc1 8434845 BLHMLPYLKIVMCZ-MRXNPFEDSA-N 477.262 3.918 30 40 JHEB CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 8694182 NIHSJQIXHWDCRR-LJQANCHMSA-N 486.615 3.538 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 16956344 DJRQQUHZSHQABJ-HSZRJFAPSA-N 468.550 3.576 30 40 JHEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 32635232 KWOQPACKRGRMNE-MYDZZUQKSA-N 459.431 3.858 30 40 JHEB C#CCn1cnc(-c2ccccc2)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1 72313382 WJXKTHLBNBQPNA-UHFFFAOYSA-N 488.569 3.914 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101055927 QGLJRLACYOCSEB-QBOXDYFISA-N 479.421 3.981 30 40 JHEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](SC(C)=O)[C@]4(C)[C@H]3CC[C@@]21C 118932064 BNBPQUFWHJQUKO-WEXULQILSA-N 462.608 3.640 30 40 JHEB CCOC(=O)Cn1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409276750 VVSHZRZQHJGIHG-UHFFFAOYSA-N 467.323 3.867 30 40 JHEB CCOc1ccc(N/N=C(\C(C)=O)C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1OCC 2661569 DNXJJQSNGGDAEZ-LHLOQNFPSA-N 473.551 3.816 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 4788021 CFDURMWOGXLHBU-YCASGBEESA-N 490.512 3.951 30 40 JHEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8694958 PELNAYZRXHVFHB-QFIPXVFZSA-N 452.551 3.878 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 9160284 NVOMPZKOZHEJMG-HSZRJFAPSA-N 469.534 3.963 30 40 JHEB CC/C(=N\Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1 12570655 UYJJKSLXNPBSPH-OQKWZONESA-N 464.544 3.869 30 40 JHEB Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 13145704 PDHCPUGTPUEORS-GOSISDBHSA-N 485.562 3.769 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 15924928 RAZSEGIFXYCEOW-BXKMTCNYSA-N 473.529 3.884 30 40 JHEB Cc1ccc(S(=O)(=O)NC[C@@H](COS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1 85345022 UAYSTZLBXPEAOY-QFIPXVFZSA-N 473.616 3.846 30 40 JHEB CCCCCCCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 95927184 YNJOATHBFXMTKG-VKAVYKQESA-N 460.625 3.579 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102651678 KABATJIYPXRSGK-BIKSHUFOSA-N 476.510 3.879 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1C 102926662 GNPISHHCWOOVMW-IAMBOQNYSA-N 477.492 3.964 30 40 JHEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225742740 XYZQANGOZXNUMN-UHFFFAOYSA-N 479.583 3.828 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O 408803015 KJONDVZEKYGABX-SDNWHVSQSA-N 459.683 3.781 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O 409052449 HPKLUYBEFGIHDR-ODLFYWEKSA-N 498.513 3.782 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 409148696 ZVAHDRLHJFOINL-GZTJUZNOSA-N 474.286 3.684 30 40 JHEB N#C/C(C(=O)Nc1ccccc1)=c1/s/c(=C\c2ccccc2Cl)c(=O)n1-c1ccccc1 2429948 NLVSUOUSXDOAFS-PRLKRHOPSA-N 457.942 3.694 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1OC 3364579 VCYNRPIIGBYLRM-UHFFFAOYSA-N 469.592 3.520 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8779525 WGUWFTXLBJXAPB-DEOSSOPVSA-N 464.562 3.694 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)ccc1O 9019870 YMEFQNIJNIHBRI-QFIPXVFZSA-N 455.507 3.723 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC 9270248 IUNQMEJYLWPEHU-MRJHHRETSA-N 458.580 3.919 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9436785 FOTVEQUJCFGKGR-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCN(Cc2ccccc2)CC1 12421075 YQDWWIFNKCTLRT-UHFFFAOYSA-N 491.617 3.710 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20309003 OPGNLRWCKSBZAZ-QFIPXVFZSA-N 470.953 3.655 30 40 JHEB N#CCCN(C(=O)COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)c1ccccc1 20854893 WCJQIVRQNNMVGY-GOTSBHOMSA-N 459.546 3.872 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OCC 32193958 RXOANYVNBHZYMX-NKVSQWTQSA-N 467.276 3.539 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101304083 MVGVDPCPWQICOE-DZNXQGIDSA-N 485.414 3.669 30 40 JHEB CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=N/c3c(C)n[nH]c3C)cc2OC)cc1 101550054 AVCYDCPRZWASOL-DHRITJCHSA-N 450.495 3.980 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C 102804180 JKFJYTHSBSLQPC-UYTDBDHRSA-N 456.451 3.905 30 40 JHEB N#Cc1cccc(CN2CCC3(CC2)Nc2cccnc2-n2c(C(=O)NC4CCC4)ccc23)c1 306141201 VOEWCWYSKIZQSC-UHFFFAOYSA-N 452.562 3.943 30 40 JHEB CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1 409275020 HFNCETKLZQLWKE-AWEZNQCLSA-N 472.339 3.934 30 40 JHEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N 409276285 PFANALJGDUWHGC-UHFFFAOYSA-N 467.323 3.989 30 40 JHEB COC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409279228 GJADCVQDFQUQOF-UHFFFAOYSA-N 494.504 3.795 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O 409281539 MVCUMOGIJXSQQG-JTQLQIEISA-N 464.703 3.855 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC(C)C)c1 409290330 SEWPNMLTKUHEPO-UHFFFAOYSA-N 472.339 3.934 30 40 JHEB COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 524730748 VYWUIBCCAIRGQZ-PTEODDATSA-N 497.931 3.846 30 40 JHEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC 1531309733 CKXVYXUYPRXIRR-ZMOGYAJESA-N 472.339 3.936 30 40 JHEB CCCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 9243407 UTRBLZJAGOGRAI-LYJWTBIJSA-N 487.556 3.717 30 40 JHEB C=CCN(C(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCC)n1CCCC)c1nc2c(s1)CCCC2 9493569 VQQRJADNSBLJMU-UHFFFAOYSA-N 498.653 3.584 30 40 JHEB CC(C)[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C 9699206 NMKCLXHDVOIQBP-FQEVSTJZSA-N 451.527 3.928 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1 11913804 NWQSEGWNJIEKEZ-SIKLNZKXSA-N 487.549 3.626 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(Br)ccc2O)c([N+](=O)[O-])c1 12601242 UCCGPMGPRUWVOI-YBFXNURJSA-N 471.333 3.539 30 40 JHEB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 12810890 QCHRQKZWXNITNG-RALZJSDHSA-N 468.667 3.814 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 20332805 PXPWZUDVIXHOOT-MZNJEOGPSA-N 464.562 3.939 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 20394781 XIFPLIVFPHGUPI-DEOSSOPVSA-N 457.530 3.801 30 40 JHEB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)Nc1cccc(C#N)c1 22468990 OSEDANVRIIEJDS-HNNXBMFYSA-N 467.478 3.682 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32507628 MNVVRFMARISDKD-JFOZHCFESA-N 499.839 3.947 30 40 JHEB N#Cc1ccc(NC(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 40067664 LPZLWHSONVFGOB-UHFFFAOYSA-N 456.428 3.977 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 102008984 OUUXMPZGTPJTOU-RBQRDFNRSA-N 487.618 3.995 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(N)=O 1531285156 GJWNXPDXJCOCOW-YSURURNPSA-N 477.746 3.511 30 40 JHEB CCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)CC1 4120574 OQLQTEJYIKMDDA-LPYMAVHISA-N 461.316 3.872 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1 4765334 WAKDZFYFKWNUJD-IIYZAJTGSA-N 499.560 3.508 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 9459616 IICPMEWJQNRDTD-DEOSSOPVSA-N 473.529 3.885 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)cc1 11913764 CEKXSUNKOOOTMI-IFMALSPDSA-N 453.560 3.884 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)cc1 11913765 CEKXSUNKOOOTMI-UNMCSNQZSA-N 453.560 3.884 30 40 JHEB Cc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 13041536 JPGIZRDFORGMQJ-NMQZXRHPSA-N 465.394 3.673 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)cc3C)o2)cc1 16047612 QKAKTLSXWWBEDL-UHFFFAOYSA-N 452.536 3.968 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 20265281 AGCQEDXCJMPGRZ-DEOSSOPVSA-N 498.576 3.686 30 40 JHEB FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1)C(F)(F)F 33353675 BSPNIFNLIXMQIQ-UHFFFAOYSA-N 455.199 3.665 30 40 JHEB O=C(NCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 68572303 AHAQXHMPHGIPBT-UHFFFAOYSA-N 480.196 3.665 30 40 JHEB N#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]54)[C@H]3C2=O)sc2c1CCCC2 103520534 BOGPDTNBBYAQKN-RGLYRVDHSA-N 488.525 3.581 30 40 JHEB CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409407874 VTEPLNNAKIXTCU-UHFFFAOYSA-N 470.529 3.954 30 40 JHEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O 1081801689 LTBCPTJHIMHTQW-ZMPUUUETSA-N 482.492 3.943 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N 2249389 RYWWCQLJXVOFKK-UNOMPAQXSA-N 450.589 3.567 30 40 JHEB CCOc1cc(/C=N/Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)N(C)C 8778018 UBWIZXMXJNVEIC-SRZZPIQSSA-N 465.304 3.669 30 40 JHEB COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 9059257 FFSDIHBRJGZLFS-FQIOEHTJSA-N 475.368 3.798 30 40 JHEB COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 9380763 ZLWPRFGBWWBGFJ-IBGZPJMESA-N 499.493 3.772 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/C(Br)(Br)Br)c([N+](=O)[O-])c1 16951628 ZKLMWDYUMWSVAG-UUILKARUSA-N 460.864 3.739 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20229770 ASWIXQKPQNCJCD-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1 20358055 TWAGTYCQBMJSOQ-VWLOTQADSA-N 492.572 3.561 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20443827 AMLUTDJTJZQFHD-WAIKUNEKSA-N 450.535 3.549 30 40 JHEB N#CCn1c(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)nc2scc(-c3ccccc3)c2c1=O 22789526 WPWACNDYYLGJLD-UHFFFAOYSA-N 497.624 3.901 30 40 JHEB CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1 40139048 QBFSIJVDYADMGL-VYIQYICTSA-N 463.563 3.815 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 409128761 SJQRCJRSBAPURC-UHFFFAOYSA-N 493.585 3.753 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409299356 ZMRZPTPPHYLRGL-UHFFFAOYSA-N 482.088 3.726 30 40 JHEB Nc1c(/C=N\N=C\c2ccc3c(c2N)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O 4701175 UDZNMGNLRSZOOB-HWQBGIBVSA-N 498.498 3.855 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8892623 YWGIFRKWWNHPPL-RUZDIDTESA-N 494.588 3.783 30 40 JHEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2nnc(C)s2)c2ccccc21 10157841 HVJGXZCQAKQLBV-QHCPKHFHSA-N 464.572 3.888 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 13552248 OCLPGSSEYUZQOT-OAQYLSRUSA-N 480.473 3.800 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843484 QMBPKYGNORHLIL-NWIBBQCFSA-N 475.567 3.592 30 40 JHEB CN1CCN(C[C@H](O)Cn2cc(/C=C/C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 19901324 YHEIWOUPLXWGPC-NJTIBFSMSA-N 482.422 3.908 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F 20292639 HFKWYLWHOSFWLE-HSZRJFAPSA-N 468.525 3.907 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1 32507292 KMPIDSXUIMBFNX-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 59139997 CSYRXZUJQVWEAX-UHFFFAOYSA-N 494.569 3.690 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301458 BESXMKPBRCJEPO-WGAFTOFOSA-N 471.648 3.685 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102681960 ABBSTFIDKNWOJQ-IIHDFJPDSA-N 494.588 3.791 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccccc1C 409018638 XLJJFAQIHHLFAW-MFKUBSTISA-N 467.547 3.642 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OC 1531277887 BQXFZNBWTMQJCG-FSJBWODESA-N 458.312 3.546 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)NC1=S 681140 RYDULLIAYDAMPO-LICLKQGHSA-N 491.354 3.511 30 40 JHEB COc1cc2nc(C)n(/N=C/c3cc(Br)cc(Br)c3O)c(=O)c2cc1OC 1238781 UMAIEZJCLOBLBG-ODCIPOBUSA-N 497.143 3.835 30 40 JHEB N#Cc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c1 3294394 BOORFFBYYJRPIU-UHFFFAOYSA-N 470.510 3.956 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1Cl 8826673 YJDPXXBJIOXXTP-YDZHTSKRSA-N 468.905 3.768 30 40 JHEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8995573 UWDXDLZFAYZROQ-IEUUHXEXSA-N 494.547 3.811 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1 9184940 YZEXPBILHVSSLN-LFVOPCPISA-N 491.407 3.655 30 40 JHEB Cc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)c2C)cc1 9311750 WBLMHZNLCSGAHM-OVVQPSECSA-N 474.613 3.860 30 40 JHEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 14276437 JRBGHIOIXFOOLB-ZDUSSCGKSA-N 485.591 3.616 30 40 JHEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OCC(=O)O 16195379 MRTKLGVNAFPBLX-GDNBJRDFSA-N 470.478 3.698 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)c1ccc(-n2cnc3ccccc32)cc1 25442428 VFNKVNMPHPVUIR-UHFFFAOYSA-N 459.531 3.748 30 40 JHEB C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H](OCc2ccccc2)[C@H]1COCc1ccccc1 77291337 KROVOOOAPHSWCR-FDFHNCONSA-N 457.534 3.621 30 40 JHEB in-vitro Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483300 MQUNNVUIRQJBKQ-HSZRJFAPSA-N 459.502 3.631 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1C 102877770 SLDKLRYNNZBJRT-IUKMQXEJSA-N 493.604 3.713 30 40 JHEB CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)c2ccccc21 102983302 FAKNZJXDFXOFCE-YYDJUVGSSA-N 495.517 3.587 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 106116973 VGNLGLOAXASSQI-LFIBNONCSA-N 481.368 3.681 30 40 JHEB COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N 149750490 QYTXJLQBSYAMGR-UHFFFAOYSA-N 492.539 3.543 30 40 JHEB in-vitro O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C1 408726794 UWPNBZNEDOJGEV-RBFUDEQKSA-N 456.252 3.758 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409334322 WUVAIZXSYHOTJQ-OAHLLOKOSA-N 456.597 3.759 30 40 JHEB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCc3ccc(C#N)cc3)cc1)CC(=O)N2 524734212 ITCXZNPEUCSQEM-HXUWFJFHSA-N 476.500 3.772 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cc(C)nc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1 585294576 RYPYIJHRBOGOHJ-GOSISDBHSA-N 483.642 3.719 30 40 JHEB CCCCCCCCCCCCCCCC(=O)N=c1ccn([C]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(O)n1 1560406742 UAEPWGDTUNDGAS-IMSXRSKXSA-N 489.637 3.727 30 40 JHEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccnc2)cc1OC 1413340 LLHDQSINGQRAGN-OAQYLSRUSA-N 450.516 3.981 30 40 JHEB Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)c2ccccc2)c1 4650369 CFEOCXQAWMLBIV-LJQANCHMSA-N 462.465 3.736 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1 9176553 QOTJHWHMXCJILV-NHFXJNLRSA-N 457.596 3.922 30 40 JHEB COc1ccc(/C=C2/S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1Br 12371072 BTAKVPXWJLGUBZ-GCCSSPINSA-N 461.297 3.960 30 40 JHEB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12557158 JHTMFFLNFDCIIL-UHFFFAOYSA-N 463.625 3.872 30 40 JHEB N#CCCN(CCN(CCC#N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 12572956 MNLFDWCPCMPTPY-UHFFFAOYSA-N 494.468 3.698 30 40 JHEB C=CCn1c(SCC(=O)N[C@H](C)c2cc(OC)ccc2OC)nnc1[C@@H]1COc2ccccc2O1 24924670 GWLIDANVDYHJOC-ZHRRBRCNSA-N 496.589 3.963 30 40 JHEB COc1cc(/C(N)=N/OCC(=O)Nc2ccc(Br)c(C)c2)ccc1OC(F)F 39969545 JSYIQVFWSRLESE-UHFFFAOYSA-N 458.259 3.643 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319299 KUOXBYDZBKICEP-SDMCOGSRSA-N 485.675 3.994 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl 102538239 YEIFFSBFMQLKTD-MRJHHRETSA-N 488.968 3.739 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 102882201 RMCBNXDTZOEBTG-YDJIHCHBSA-N 473.367 3.749 30 40 JHEB C=CCSc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224405750 XEQPLCUGRBSCJD-UHFFFAOYSA-N 460.621 3.948 30 40 JHEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O 408826866 LNAYTOAOBHIKSY-NTEUORMPSA-N 475.284 3.689 30 40 JHEB COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(I)cc1 2788733 WESRQLCREDFLQT-FYJGNVAPSA-N 452.292 3.545 30 40 JHEB O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 9128296 XCLLBXRRNDYROR-UHFFFAOYSA-N 489.619 3.673 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1 9186713 CRUYEMASNWMCIT-JOCHJYFZSA-N 470.953 3.649 30 40 JHEB COc1ccc(CC(=O)N/C(=N/c2nc(C)cc(C)n2)NCCc2c[nH]c3ccc(OC)cc23)cc1 9427128 CYVSUUVGFBYEJX-UHFFFAOYSA-N 486.576 3.771 30 40 JHEB biogenic CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)cc1 9492131 YEYSRAQGYGDIOA-MRXNPFEDSA-N 496.010 3.627 30 40 JHEB C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(CC)cc2c1=O 9508123 LZZQIMQVPPDMMD-UHFFFAOYSA-N 495.630 3.735 30 40 JHEB C=CCn1c(SCC(=O)NCCCOCc2ccccc2)nc2sc3c(c2c1=O)CCC3 11971270 BHQJOGVAFDRSBN-UHFFFAOYSA-N 469.632 3.948 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 20219339 QFNZIFDRSZCTJW-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 32505120 XQCFIOULPOTITP-VXOYVHGRSA-N 484.521 3.558 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32508099 OIBQZQBBLMFPQF-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB N#Cc1cccnc1NCCNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 32932643 SXTQJXWUBHWYAA-UHFFFAOYSA-N 471.590 3.981 30 40 JHEB CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cscn1 40157712 BPFCOLIGZGSBRE-PKTZIBPZSA-N 492.557 3.642 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C)cc1 59139946 LUFXZDAJHXIWMM-UHFFFAOYSA-N 450.560 3.910 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316307 LXLNWMSDRLLHPJ-RLKXQLGISA-N 485.414 3.846 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC 102504622 HBARUDMCOLTAMW-SBXHHDGASA-N 482.577 3.866 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 102712319 YENCTGNNRZVMNH-IUKMQXEJSA-N 494.588 3.626 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccccc1C#N 107615047 SZSCWQZXXOYJSU-CIAFOILYSA-N 471.469 3.791 30 40 JHEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 408629811 IIMUQACZYWFUSB-UHFFFAOYSA-N 498.532 3.996 30 40 JHEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O 888622 XQFQLMOTOAVHMR-UHFFFAOYSA-N 452.551 3.533 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8857694 MXXZQJDCHKWAJQ-RUZDIDTESA-N 476.573 3.860 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1 9235070 MBYMGJSKHDLMDW-YDJIHCHBSA-N 473.367 3.831 30 40 JHEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 9489341 VWKNPKREBYRROP-JOCHJYFZSA-N 471.557 3.864 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(F)cc2)cc(OC)c1OC 13540687 GSOIVDFGTDSZOU-FPTDNZKUSA-N 450.470 3.859 30 40 JHEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O 28538902 UVKURRBOMULZFR-UHFFFAOYSA-N 472.368 3.722 30 40 JHEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc3c(c2)OCO3)=N1 57401835 FVJVHLKYMLGIAD-UHFFFAOYSA-N 458.927 3.991 30 40 JHEB O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 59105879 XGGOLZVTWZDCQZ-OVCLIPMQSA-N 498.273 3.785 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C 102175393 DLZHEGKOFYIMNZ-AYWGPLOBSA-N 452.551 3.719 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 169682497 SUHLTSQBLMHNBG-VMJLMIGXSA-N 461.474 3.714 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H]3Cc4ccccc4O3)C[C@H]1C)C2=O 604404472 OJFWKUQQOOVVKB-MLTMRYFHSA-N 469.921 3.757 30 40 JHEB biogenic COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C=O)C[C@@H]3O[C@H]1CCC[C@@H](C)O1 613836160 BZLFLVXUIJQJQK-QISBLDNZSA-N 466.486 3.616 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1 8416302 SHUOOULDQALPKB-VEXUSMLFSA-N 490.556 3.804 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F 8837297 WYSUKZCYPHXYBW-IAMBOQNYSA-N 485.556 3.711 30 40 JHEB NS(=O)(=O)c1ccc(N/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)c([N+](=O)[O-])c1 12528726 GRZIYQQMAZLROG-CIAFOILYSA-N 492.608 3.864 30 40 JHEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(CC)cc1 13507987 QBTIZHYINXLQPA-XMMPIXPASA-N 451.567 3.777 30 40 JHEB CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC 20195772 WWANSWWGYCHCPR-WSDLNYQXSA-N 470.307 3.839 30 40 JHEB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O 22068896 TTYHXVIDXKNUSW-UHFFFAOYSA-N 456.911 3.539 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@H]1CCS(=O)(=O)C1 24963456 XKHLSTSBMVYVSF-INIZCTEOSA-N 489.648 3.529 30 40 JHEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116358 FRBHBPODVWZEKX-UHFFFAOYSA-N 473.620 3.751 30 40 JHEB CC1CCN(c2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)n2C[C@H]2CCCO2)CC1 32876396 RVOZQLBSOFKDHD-YLJYHZDGSA-N 454.600 3.684 30 40 JHEB CC1=NN(c2ccc(C(N)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)/N=C(/C)O)cc2)o1 39369600 WIXYQDJGRRTQSY-BKUYFWCQSA-N 492.513 3.517 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 102866216 CBZPLGVOVUTZGV-MOBKVPTQSA-N 459.458 3.929 30 40 JHEB C#CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21 103018611 IWLIFFRYHMNBMZ-UUUUBVMTSA-N 495.966 3.535 30 40 JHEB C=CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 408606643 LDVZEVFPLAVODE-UHFFFAOYSA-N 467.503 3.994 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408612302 YCVFJFSNUXFZMO-UHFFFAOYSA-N 475.730 3.682 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 409128542 PJKOXYHSXMQDMY-GZTJUZNOSA-N 457.280 3.805 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2106873 WONPPVHNQVJAGF-JKALPCAWSA-N 454.935 3.519 30 40 JHEB N#Cc1c(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2N)sc2c1CCC2 2782525 QUYVLAMSVHFOIK-UHFFFAOYSA-N 475.397 3.574 30 40 JHEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CC(C)C)C3=C2C(=O)CC(C)(C)C3)c1 4019208 SWIIFZHQFJLHNS-JOCHJYFZSA-N 452.473 3.868 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1coc2ccccc2c1=O 4766746 KTOQZVRPWGJLAR-LMIFWLCCSA-N 491.540 3.892 30 40 JHEB COc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1OC 13146041 BYRGUMUJINHYPQ-QGZVFWFLSA-N 471.560 3.568 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1OC 13571599 QKDMSMPNIAWWHF-OAQYLSRUSA-N 450.447 3.792 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1 20150112 DKCUQNKAZDGJKR-FQEVSTJZSA-N 473.367 3.988 30 40 JHEB C=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@@H]2CCCO2)c1C 23598673 TXQWKNXVZCJJTQ-IBGZPJMESA-N 495.601 3.941 30 40 JHEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508175 GDMYZXLADIBHOK-ADUYMARTSA-N 458.605 3.913 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 33272035 FBQNHWXFKZJYFM-UHFFFAOYSA-N 461.543 3.969 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 102506612 GXDRROMJUFTEKI-OBVHCKHUSA-N 466.969 3.978 30 40 JHEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102931651 ZDXRHIXABFYAFF-AYWGPLOBSA-N 463.578 3.523 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46 226046985 LNZBLWBXBJLXEL-FRHKOCSFSA-N 482.540 3.751 30 40 JHEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409298691 NVNIAZNBFMAZKR-UHFFFAOYSA-N 479.674 3.837 30 40 JHEB C/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1/N=C/c1cccs1 9493119 SRTJARWAGFUBRZ-IICRCHCNSA-N 451.371 3.803 30 40 JHEB N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 9964000 VKZHFXVLWXNOQE-UHFFFAOYSA-N 459.477 3.713 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 9973080 STWHQTXQXTWHIW-MGLFPKHUSA-N 470.595 3.982 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)CC1 11075323 BSCXQZVWIBQLIY-UHFFFAOYSA-N 474.586 3.756 30 40 JHEB C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 12062013 BGMBOBFWENOTFP-SXGZJXTBSA-N 456.955 3.935 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 12391617 WZXCCBSYRXOXJX-ASSNKEHSSA-N 464.478 3.781 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 15934786 WRZXBIKAFQCUNV-MZNJEOGPSA-N 473.529 3.884 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 16945949 XHVIUEQYCYHKPN-QHCPKHFHSA-N 498.576 3.559 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 20264748 IXZYGVNKAPDQJV-OAQYLSRUSA-N 474.941 3.506 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634560 LJEVOJKVNBEFMM-JFOZHCFESA-N 499.839 3.947 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 34876471 VBOODRDWLXTKFU-JJXUHFIVSA-N 457.592 3.904 30 40 JHEB N#Cc1cccc(NC(=O)CSc2ccnc(SCC(=O)Nc3cccc(C#N)c3)n2)c1 54363646 SLSBSKFHLWJUNX-UHFFFAOYSA-N 460.544 3.682 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1 102883361 QPUZORZAOKFIMK-ZHHPLPSFSA-N 464.493 3.716 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1C 222580200 DKOCZYBTPSYFGU-UHFFFAOYSA-N 467.591 3.988 30 40 JHEB COc1ccc(CNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1OC 662290 VWVKFHWVBSIYSO-UHFFFAOYSA-N 463.515 3.775 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C 9557632 IIKQMIXLYBQJKX-MUUNZHRXSA-N 490.556 3.695 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c1 11332766 SHOKFGQBORDOQM-LJQANCHMSA-N 483.590 3.992 30 40 JHEB Cc1ccc(C(=O)C[C@@H]2S/C(=N\N=C3\CSC(=O)N3)N(Cc3ccco3)C2=O)cc1C 12580127 QRCMRWKZUSMYMA-DJUDNFEDSA-N 456.549 3.739 30 40 JHEB CN(CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCCCO2 12782414 ONMCTYTUAYDZOO-UHFFFAOYSA-N 478.526 3.613 30 40 JHEB COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)CC2)cc1 12791805 OCWNFKINAOKGTG-UHFFFAOYSA-N 495.645 3.839 30 40 JHEB C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2 20801861 PSJIQGVZWPBSSY-IBGZPJMESA-N 457.534 3.543 30 40 JHEB Cc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1-c1ccc(F)cc1 33527939 UNUFQANFRIMPBX-VEXHCRHESA-N 499.523 3.867 30 40 JHEB CCCCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21 102598730 YYBDMQFSIAOIBB-PWBNPAGMSA-N 487.556 3.717 30 40 JHEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br 408590208 GTUBUISTLLXFOQ-FRKPEAEDSA-N 490.697 3.530 30 40 JHEB C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)ccc1Cl 3319284 MGHPEWAUBNMBIL-UHFFFAOYSA-N 483.373 3.834 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 9158123 QPAKVGZTXGTZTL-RUZDIDTESA-N 494.588 3.728 30 40 JHEB COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 9485656 PMPFRHKRKGDFLK-MTJSOVHGSA-N 454.431 3.996 30 40 JHEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 13727776 CIMLZHYAPDCFFK-HXUWFJFHSA-N 453.930 3.555 30 40 JHEB CCCC1(CCC)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O 16685338 QKXQLFYEYFXIDX-UHFFFAOYSA-N 472.596 3.531 30 40 JHEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccc4c(c3)OCO4)S2(=O)=O)c1 20132877 KDQSQJRGUSBUSM-ZVHZXABRSA-N 462.527 3.888 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 20228028 LBRRRTCLXBQVOZ-XMMPIXPASA-N 480.561 3.799 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 20609421 QUFNYXARENJLGC-LIXBPZJASA-N 462.340 3.625 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 24192881 HURTYLCSIFASHR-HHHXNRCGSA-N 479.552 3.575 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 33508171 YRVYIRVUIMPWEM-UHFFFAOYSA-N 479.606 3.793 30 40 JHEB CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cscn1 40157711 BPFCOLIGZGSBRE-DHIUTWEWSA-N 492.557 3.642 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1F 96101598 BQKVTWUOAZBTPB-NRFANRHFSA-N 453.445 3.839 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102799402 UUAHJFWYUQWONV-JXQDGVRSSA-N 455.894 3.727 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 102930612 PMYCQLYYFPSCBU-AYWGPLOBSA-N 484.980 3.801 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408612169 XUYMQCVPFQBYBD-UHFFFAOYSA-N 475.730 3.682 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)O 408787394 ZICGCMOQSKOXJH-LICLKQGHSA-N 499.317 3.616 30 40 JHEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1 409329745 HYMQMHQKRVWFOW-CJLVFECKSA-N 479.558 3.763 30 40 JHEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1 3311566 HYJJRDFLAZGNIG-UHFFFAOYSA-N 494.569 3.896 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 4787904 INBQNYDSBYCKSP-RUGFAHKUSA-N 483.561 3.890 30 40 JHEB O=S(=O)(O)c1ccc(Cl)c(/N=N\C=N/Nc2cc(S(=O)(=O)O)ccc2Cl)c1 5496114 UDVJGXHVKAWQAX-XJNJHOSPSA-N 453.285 3.626 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cc(OC)ccc1OC 8818150 NFYXDBHFYRODFD-SBXHHDGASA-N 482.577 3.866 30 40 JHEB C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1)S(C)(=O)=O 14153694 RNGXOOJGGPIKSV-UHFFFAOYSA-N 485.587 3.692 30 40 JHEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2 18200352 QIVRHMLHKLUXGZ-QLJPJBMISA-N 472.270 3.516 30 40 JHEB C=CCN(CC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC)Cc1ccc(Cl)s1 18939431 XAZDRYRPVNPGTL-UHFFFAOYSA-N 470.016 3.934 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1 32504993 MMNJTPKEJQNKER-QNWGQDPCSA-N 479.421 3.602 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2 32958307 YFPQZXROWIROCT-CQSZACIVSA-N 468.510 3.877 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 33444980 ZVONWOKIMGVVMD-HSZRJFAPSA-N 490.512 3.895 30 40 JHEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 97949536 OIJIENQSPVTMNR-GOSISDBHSA-N 474.627 3.706 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 102536574 QBEPZNWWEJEVIG-PGVNHDJNSA-N 466.969 3.978 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Cl 409248682 HXVAFPOYKPVZSH-GZTJUZNOSA-N 474.300 3.545 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409356258 LYLGHBOLORDKCH-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2336310 MOUOFZDYUCIFIY-XLIONFOSSA-N 479.968 3.795 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)c2C#N)C1 13141447 OUQIMXFJXUINCO-IZHWHUGBSA-N 450.564 3.626 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 13549704 LEISDGFKSNARCW-QFIPXVFZSA-N 460.486 3.886 30 40 JHEB CN1/C(=C\C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C(C)(C)c2ccccc21 17836868 SEAIFOXXBKDJQD-QNGOZBTKSA-N 488.631 3.573 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20228040 IOIZOZLKSHYPOQ-QFIPXVFZSA-N 456.514 3.763 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264666 CQPZLOSHQMKQBK-JOCHJYFZSA-N 468.575 3.614 30 40 JHEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OC 59484732 BIZSEYYPLGIMHW-WSDLNYQXSA-N 477.302 3.857 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301383 XELPLLAYOKGQOU-ZILRHYJXSA-N 475.611 3.516 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2OC)cc1 102876658 AILSBEAJDSDZAU-AYWGPLOBSA-N 482.577 3.866 30 40 JHEB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)CC1 222754260 NKNPHVZHMWLQOI-UHFFFAOYSA-N 453.564 3.680 30 40 JHEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1C 226053156 JVCZAFCKVIKMDR-UHFFFAOYSA-N 463.559 3.747 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC 409086514 ZWSQVEQHAKDGLE-PTNGSMBKSA-N 451.928 3.871 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409095127 HKKMBZDRYIRGBZ-GMROUXNLSA-N 456.314 3.620 30 40 JHEB CCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409364917 NWOVBAGZOUPHTJ-NSHDSACASA-N 494.729 3.731 30 40 JHEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 4470759 HOFPWGGFKZHAFN-BJULBVNRSA-N 499.552 3.890 30 40 JHEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1 6150920 NOVMQZJYVBLAFG-FQEVSTJZSA-N 472.593 3.879 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@@H](C)NC(=O)c1ccccc1 9263240 VWUVYJRIDDBCLP-GOSISDBHSA-N 461.591 3.632 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC 9302128 HWJPPBIYBOJKGJ-NHFXJNLRSA-N 487.622 3.931 30 40 JHEB N#C/C(C(=O)Nc1cccc(Cl)c1)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1 13688478 QITKZAKJPBBHMJ-BSKLEVBYSA-N 457.942 3.694 30 40 JHEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1 13693470 ODBNZPDJCSGXIS-FQEVSTJZSA-N 452.898 3.609 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 14133311 REAPXVMIVFMLPI-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN2CCN(C)CC2)C1=O 20504042 NAPSHFMXJSAADH-NDENLUEZSA-N 459.340 3.527 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 101313361 BMNRDEINCBKBED-ZHHPLPSFSA-N 482.964 3.659 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102368640 WMKDJZSQJZQRCZ-CJJGVWJISA-N 491.632 3.924 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 102547985 FJIQMQMAUDNLEM-HOGKFDNTSA-N 455.507 3.559 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 102879120 HZGCLCCHDUKASG-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)cc1 408591886 VVZCUODHVKMIHG-GLDAVWRASA-N 457.530 3.658 30 40 JHEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(I)c(O)c([N+](=O)[O-])c1 408977434 DIVRVKJHLXGQBW-UHFFFAOYSA-N 458.215 4.088 30 40 JHEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O 408996745 JRPKTTQRGZMBEY-UYRXBGFRSA-N 469.515 3.791 30 40 JHEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(N)=O)C2=C1CCCC2=O 409219784 QJUVFCMJCNGNNN-UHFFFAOYSA-N 473.367 3.747 30 40 JHEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O 409228349 XRMQDCZKUHJSHW-HYARGMPZSA-N 482.496 3.677 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1 409342868 HOKRVBWWGGFFRM-UHFFFAOYSA-N 464.409 3.619 30 40 JHEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc12 3455381 GKUDWDBCMAKPDT-VWLOTQADSA-N 474.590 3.797 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 4766672 KDURLVCWLAKEBY-LMIFWLCCSA-N 483.561 3.803 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 9410930 LJEADAYZJIPPOT-WOWGLZSGSA-N 456.467 3.500 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 19972570 CZRBJXVKVMMQLR-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)ccc2F)cc1 22502359 JEYIXWITERJYKX-HNNXBMFYSA-N 497.504 3.691 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507565 WGMRYCMQNHBZBN-TUBZRUKKSA-N 488.484 3.568 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC 102557805 KJFPVHHVMKYYPC-VQUVXCFPSA-N 453.535 3.794 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 102931846 ZUCYJXURIUTWGU-HOGKFDNTSA-N 459.458 3.929 30 40 JHEB CC/N=C1/S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C(=O)N1CC 408931419 LIFMXXIJZXGCNB-IQLOBFSESA-N 471.373 3.712 30 40 JHEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccccc1Cl 409069986 BWFPQSJDHKJQNT-UHFFFAOYSA-N 456.951 3.961 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cc([C@@H]4CCCN(CC#N)C4)nc(C)n3)n2)CC1 585294960 WNCGQRIJDOEPKA-GOSISDBHSA-N 483.642 3.719 30 40 JHEB CCC(=O)O[C@]1(C(=O)S)[C](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1560407446 DUJBNTPPFRWQSV-JXDRHNSYSA-N 467.554 3.658 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8893562 SQWMBUZXBZZGFH-NXLSWJSLSA-N 482.552 3.759 30 40 JHEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9176637 OMXMYKZBPWQOAZ-ZHHPLPSFSA-N 452.526 3.703 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1Cl 9665360 KSXNWBKFAZIHAT-UHFFFAOYSA-N 495.944 3.759 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 11859783 PKJHOOLEVXJIIR-JLZFKDTQSA-N 450.513 3.524 30 40 JHEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740974 HOKHTECBLXEHAU-XANWUDDXSA-N 474.448 3.982 30 40 JHEB Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101309919 HFBQYFODMAIOCS-SKKDUOPHSA-N 464.996 3.637 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1Cl 222536301 CZWRKQBPRIHJDC-MRXNPFEDSA-N 473.982 3.943 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409124652 BCNFPZWYQIZVQY-HXUWFJFHSA-N 450.447 3.638 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OC 409341799 FRYKZLRMMQMPRR-UHFFFAOYSA-N 483.116 3.527 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(N)=O)c2ccccc12 1531347307 YXOIKASLQSEUFB-RPPGKUMJSA-N 480.366 3.824 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nnc1-c1cccnc1 3298851 LQVINOGVVAGEIZ-UHFFFAOYSA-N 455.565 3.594 30 40 JHEB Cc1c(N2C(=O)C(C)(C)S/C2=N\N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C 6142325 MQBSMKHCVMSSJO-IJWDOUJDSA-N 476.606 3.799 30 40 JHEB CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8817785 ZTECHZGWLSWHCQ-YODDIOPGSA-N 461.525 3.996 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1 8988093 GZHOHFHHWVGNDA-ZHHPLPSFSA-N 450.535 3.633 30 40 JHEB Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c2ccccn2c1CCC#N 9138230 ICWJJSDMJYOSCA-ROUUACIJSA-N 465.575 3.733 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1OC 9344487 JKERCTVHGHPYTK-KVSWJAHQSA-N 471.521 3.707 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C 9360089 QFYAIBNACUCNET-JOCHJYFZSA-N 475.501 3.600 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)n(Cc2ccccc2)c1C 9748930 HKAUQKRANNBPNO-UHFFFAOYSA-N 457.563 3.946 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21 9794708 CSYBDKVDEAGZPL-UHFFFAOYSA-N 456.593 3.738 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(=O)OC)cc1 16735218 LDNCEMLGJBEJAO-NRFANRHFSA-N 454.523 3.685 30 40 JHEB N#CCCN(C(=O)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)c1ccccc1 20854886 WCJQIVRQNNMVGY-XZOQPEGZSA-N 459.546 3.872 30 40 JHEB N#Cc1c(NC(=O)CCSc2nnc(N3CCCC3)n2C[C@@H]2CCCO2)sc2c1CCCC2 28484094 PNYIKXCICNUGDJ-INIZCTEOSA-N 486.667 3.990 30 40 JHEB COc1cc(C(=O)/C=C/c2cnc3c(c2)c(C)nn3[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F 62590186 VYRRIAMVHNDGRO-LLCTXKFZSA-N 477.489 3.605 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(O)cc3)c([N+](=O)[O-])c2)cc1 98053655 JQBJOLOOYBAZPM-HYARGMPZSA-N 456.480 3.946 30 40 JHEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102526326 QDDRWTSUOOCLLI-IBOXJLQUSA-N 452.404 3.586 30 40 JHEB COc1cc(/C=N/n2c(C)nnc2S)c(Br)cc1OCc1ccccc1C#N 408852915 XESUNDRDBYKOFE-LSHDLFTRSA-N 458.341 3.979 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409275918 MXRSAOSQBVIDHC-UHFFFAOYSA-N 459.256 3.802 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(C)c(O)c(C(=O)O)c3)C[C@H]1C)C2=O 604405348 ZOGDSGBEINBRLT-JNDILOIQSA-N 487.892 3.988 30 40 JHEB biogenic COc1ccc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)(C)C)c3ccccc32)cc1OC 1889237 YQJVRDGTAUWNOX-MRCUWXFGSA-N 450.491 3.536 30 40 JHEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)cc1 8742709 UDBVOVYXTXONBS-VFOOBRQFSA-N 495.342 3.890 30 40 JHEB CC[C@]1(C)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)C1=O 8921900 RGNWZWPOLKNAPQ-MDQJKVKYSA-N 455.474 3.700 30 40 JHEB C=CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1-c1ccncc1 9155178 OIIOAQUFIHSVKS-UHFFFAOYSA-N 488.573 3.804 30 40 JHEB C=CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 12796575 GKKBPYIIMAEEHZ-UHFFFAOYSA-N 450.560 3.778 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2Cl)cc1OC 18198972 VHBYNTIBSVBZTO-ZSEKCTLFSA-N 451.914 3.947 30 40 JHEB CCc1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 20171771 XDEFRNBFAMKDRD-VFADQQBUSA-N 460.574 3.949 30 40 JHEB N#CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 40156112 NLFGENUHAOAAJR-UHFFFAOYSA-N 453.951 3.984 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 72191782 URPXSMJVWCEOJB-QGZVFWFLSA-N 456.597 3.779 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100895778 LGVHDLZRPYSAOA-XMFNYGHISA-N 462.524 3.690 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC 169693441 SZIDGDDCGRMEME-AFAMQEBYSA-N 471.550 3.659 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(I)o2)c([N+](=O)[O-])c1 408951579 JERYZGQGAZXAJC-LHHJGKSTSA-N 481.000 3.909 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC 409101522 XYLKMQZEJAJHGM-UFFVCSGVSA-N 467.276 3.539 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N 409284882 MHGGLWRYTFSUFT-UHFFFAOYSA-N 461.703 3.914 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 2072113 FYBIAMJXXMOOAF-SIBVEZHUSA-N 493.556 3.961 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 4766423 ZMPRRAIYBIUMFA-RUGFAHKUSA-N 483.561 3.890 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9243055 PBCWFIIRFHIKDS-YUNKPMOVSA-N 491.525 3.739 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc2c(c1)OCO2 9271219 QSMLECZSSCGQDI-SBXHHDGASA-N 480.561 3.966 30 40 JHEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@H](C)C(=O)Nc1sccc1C#N 12792044 SIEGNJCGXOPOIE-OAHLLOKOSA-N 462.597 3.632 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O 22531766 VDSDYVBOSXCLEC-MSSGHMPVSA-N 451.478 3.613 30 40 JHEB CC1CCN(c2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)n2C[C@@H]2CCCO2)CC1 32876394 RVOZQLBSOFKDHD-XLIONFOSSA-N 454.600 3.684 30 40 JHEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102374214 OOVOVGTWBHLTMK-NXLSWJSLSA-N 482.552 3.757 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 102710306 SSDWPWIINVXRQH-ZHHPLPSFSA-N 464.562 3.739 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC 408819596 ZOBLLEZMGVJAOT-GZTJUZNOSA-N 484.892 3.757 30 40 JHEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408880098 IYZRAASXFREMCE-HZHRSRAPSA-N 455.492 3.885 30 40 JHEB COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409287251 ZSDWRZQSUMXGPX-UHFFFAOYSA-N 464.478 3.786 30 40 JHEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(NC(=O)C(C)C)[nH]c3=O)N[C@H](C)[C@H]2C)c1 8384332 UUZCQQBZJXZSFQ-RTBURBONSA-O 483.637 3.862 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 8859400 FCSGRDXTAFHZMA-QHCPKHFHSA-N 482.964 3.815 30 40 JHEB CCOC(=O)[C@](NN/C(=N/c1ccc(C)cc1)C(F)(F)F)(NC(=O)c1ccccc1)C(F)(F)F 8951260 JXSNREOOIVBYKH-LJQANCHMSA-N 490.404 3.933 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1Br 9261191 KKMPSZHBYPYXRY-KPKJPENVSA-N 491.157 3.986 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 9271616 NTBIJYQJFUZJGN-QFIPXVFZSA-N 488.968 3.896 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1C 9557611 LVVQOHCJBDLSJE-MUUNZHRXSA-N 490.556 3.695 30 40 JHEB CN(C(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1)C1(C#N)CCCCC1 9908618 JXRYCGHGGXZUJR-UHFFFAOYSA-N 469.563 3.530 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n(Cc2ccco2)c1C 16330108 OWZPOYBHQBSRPR-GOSISDBHSA-N 484.553 3.747 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310183 GJCQYROKIPTRHM-AFNQKOGSSA-N 495.022 3.591 30 40 JHEB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1 226081466 OAWQHCHWHQSJAS-UHFFFAOYSA-N 453.564 3.598 30 40 JHEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1cc(Br)cn1 2791893 FJKFFBCYMNVGGY-AERZKKPOSA-N 457.304 3.836 30 40 JHEB CC(C)Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 3365216 XLCFMGATNPTGTN-UHFFFAOYSA-N 497.646 3.786 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 8845870 BPTIRYJIZVYCAU-UHFFFAOYSA-N 467.985 3.918 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F 9109914 QZVXKSZCYAPVQS-JOCHJYFZSA-N 461.415 3.942 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 9672775 BQNRIBQVVXMGTH-PDXHDDNESA-N 487.618 3.995 30 40 JHEB Cc1c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(Cl)nn1-c1ccccc1 13893182 MCIFIAZDPUEPAS-BUVRLJJBSA-N 451.966 3.666 30 40 JHEB COc1cc(OC)c(OC)cc1/C=C1/CN(C)C/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 20230543 VMXWTXCPAUIJMI-NCEWWTOFSA-N 469.534 3.720 30 40 JHEB COc1ccc(-c2nc3n(c(=O)c2C#N)C2=NN=C(c4ccc(Cl)cc4)[C@H]2S3)cc1OC 100352615 IFRFSXURQAOMQN-LJQANCHMSA-N 463.906 3.591 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1 102402551 XWAWLPMWZKJNJE-QKJBWNOYSA-N 488.588 3.520 30 40 JHEB C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC 408806988 BSYILMRQCQOLCE-WOJGMQOQSA-N 499.386 3.918 30 40 JHEB CN(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2264723 BJUNCBRIOARTQO-JVWAILMASA-N 470.558 3.948 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 8743865 MADUETCEFCBSJO-QHCPKHFHSA-N 491.544 3.886 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1 9360327 NHQZNSWWOYSLGI-SFHVURJKSA-N 477.298 3.906 30 40 JHEB CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O)C(c1ccccc1)c1ccccc1 12998272 JSVRMKZCSCEEOY-MHZLTWQESA-N 452.514 3.573 30 40 JHEB C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)N(CCC#N)c1ccccc1 13164442 NSSZCBFMOIMYRZ-AWEZNQCLSA-N 471.384 3.849 30 40 JHEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1 13424109 GFZFDSFCMKOPBR-APPAOHSRSA-N 455.536 3.852 30 40 JHEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)CC1 13618264 QWNLSJLDDKQETE-CJLVFECKSA-N 477.546 3.675 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1 33834208 OCYUWPJOQXDFNO-RDBACFOTSA-N 492.366 3.634 30 40 JHEB CO[C@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1 35464540 SLGMSTJSVRGVPB-YPFJYYQDSA-N 489.609 3.660 30 40 JHEB biogenic,in-vitro Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)cccc2c1=O 36358140 PTPSFNVIKXACAX-UHFFFAOYSA-N 454.486 3.997 30 40 JHEB C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC 62284452 GUMVFYKXXPNPPW-UHFFFAOYSA-N 477.483 3.675 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310134 YYZAYUMDUOGEAX-JFHYSVCESA-N 487.043 3.929 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC 102495546 YPJLFXJZYHBSQG-MOBKVPTQSA-N 453.491 3.771 30 40 JHEB O=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 102924995 ZKWODYIIHTYNCS-LYHOESIGSA-N 489.278 3.644 30 40 JHEB COCC/N=c1/scc(-c2ccco2)n1/N=C/c1cc(Br)c(O)c(OC)c1 103458001 NOCQMBMCXKPAMB-CJAWYPNTSA-N 452.330 3.716 30 40 JHEB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccc(N=C(N)N)cc3)cc2c1 205627109 VSVJTPGAUVSQQL-UHFFFAOYSA-N 457.509 3.723 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC 408890375 SAGPBQROYJQNNG-DJKKODMXSA-N 456.240 3.838 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c1 8818169 IGENABHHQPWGFQ-HSZRJFAPSA-N 460.486 3.886 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)oc12 8835775 KJTJQAYXQGJQNL-QHCPKHFHSA-N 476.529 3.742 30 40 JHEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1Br 9096982 MWFLIMMXPUMFRY-DEDYPNTBSA-N 467.345 3.978 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 9209600 ULFZUCIPZXDAEP-JOCHJYFZSA-N 470.591 3.693 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303635 YNCCKCVQVJAJIN-HNNXBMFYSA-N 452.536 3.912 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9461301 RGYKMYBVUZNOTM-OAQYLSRUSA-N 480.473 3.800 30 40 JHEB COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1 12311787 MSOLVWKWSYDULB-MJGMNYRHSA-N 460.487 3.729 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 13123054 DTHRCRINDDAFTM-QHCPKHFHSA-N 477.469 3.847 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 17162698 PPEUSHDILINGHA-JOCHJYFZSA-N 470.953 3.568 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 20100195 CEKJHEYIJIBKDS-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 20280636 GKRJTYABYNJOFR-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O 24496872 HCKGOGYCPCOOEY-UHFFFAOYSA-N 498.674 3.576 30 40 JHEB C=C1[C@@H](O)[C@@H](/C=C/C[C@@H](C)CCC[C@@H]2CCC(=O)O2)[C@@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@H]2[C@@H]1C 33650085 VJQJWFGRYRQFRH-RTCSHRBZSA-N 481.633 3.716 30 40 JHEB COC(=O)C[C@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C 85340845 PIMHETLTQXNYHC-QNMXZWHKSA-N 486.561 3.774 30 40 JHEB biogenic,in-vitro O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303759 JEKVENQVWODFJR-GSXJYVHKSA-N 473.378 3.977 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102723988 UTBRKKSMYNBSMG-HOGKFDNTSA-N 486.540 3.615 30 40 JHEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 226334810 QHNPMMOWQDQRHG-UXBLZVDNSA-N 463.227 3.968 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)O 409281542 MVCUMOGIJXSQQG-SNVBAGLBSA-N 464.703 3.855 30 40 JHEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409306064 OXFWJKPPRGNABG-UHFFFAOYSA-N 480.477 3.707 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc([N+](=O)[O-])ccc3O)C[C@H]1C)C2=O 604404900 IWWFJTXLPLIXEH-STFLBKPXSA-N 474.853 3.890 30 40 JHEB biogenic O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2 8993451 QWLGKCUJSPLBPO-REIJGHJJSA-N 485.370 3.637 30 40 JHEB N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 9161234 ZCNJYCBTHNPFHK-NHJNQAKXSA-N 493.375 3.743 30 40 JHEB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1 9582950 MMJZQODYJBSZTJ-RUZDIDTESA-N 485.606 3.893 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccccc1 9632069 PRFNOUYVNRLRIL-UHFFFAOYSA-N 483.619 3.646 30 40 JHEB O=C(NCCC/C(=N/O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12604646 ZEVHRCAQGKRKKM-QYQHSDTDSA-N 495.557 3.647 30 40 JHEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N(CCC#N)Cc3ccco3)c2C)cc1 14640631 ZCFMQEYWQXMDFA-VAWYXSNFSA-N 460.534 3.949 30 40 JHEB C[C@@H]1CC[C@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 20412693 WVGDXNVLHFQIGG-HGQBLIRHSA-N 450.623 3.843 30 40 JHEB biogenic O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32634992 MYFLPROWAYCSPE-OLRZEJHZSA-N 497.411 3.822 30 40 JHEB CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1 100937302 AVTPZBWDDXFYFL-VXAPJYQHSA-N 459.431 3.939 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 102571569 PBCAHSRPHQZWCZ-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2cccs2)nc1C 102711560 PIOMNIQRFXRHOI-IBOXJLQUSA-N 470.528 3.935 30 40 JHEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 103018861 JJLCLAAIAXOYLI-GPSJWWCRSA-N 465.575 3.721 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 103955873 FCNIZFYQPNCMHJ-CZGJQJEUSA-N 461.474 3.714 30 40 JHEB CC(C)c1c(C#N)c(N)nc(S[C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C#N 215696587 YAQNUIQBGFPDHO-OAHLLOKOSA-N 475.452 3.853 30 40 JHEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(Br)cc1 408536315 QUFYVLSLGHWAEV-AWEZNQCLSA-N 465.101 3.813 30 40 JHEB COc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl 408741946 OJGILMPVPPOEMN-UWPAOYMWSA-N 466.744 3.878 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O 408799878 IXWAGJZRVDCLET-SFQUDFHCSA-N 453.292 3.744 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c([N+](=O)[O-])c1 409305832 OGMMIJGJZYFVKU-UHFFFAOYSA-N 461.272 3.529 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 9271428 SAEBLQDMIKRGSS-JBCNATCCSA-N 485.378 3.593 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C 9993788 YZLPUUYOHSFBFU-DEOSSOPVSA-N 482.552 3.833 30 40 JHEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cc([N+](=O)[O-])ccc4OC)C3=O)n2)cc1 13940474 LMQRBQCPCUBGNB-CLCOLTQESA-N 466.479 3.926 30 40 JHEB CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 13960631 DYTAHPMGXBLAQE-JOCHJYFZSA-N 496.589 3.689 30 40 JHEB C=CCn1cnnc1SCC(=O)Nc1cccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)c1 22712429 WULBUPRFCJRVBG-UHFFFAOYSA-N 452.565 3.777 30 40 JHEB N#C[C@@H]1C(=O)N=C2N=C(SCC(=O)Nc3ccc(Cl)cc3)NC(O)=C2[C@@H]1c1ccccc1 27526223 BPMQCNIUAIMGTI-DOTOQJQBSA-N 465.922 3.603 30 40 JHEB C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4ccc(Br)cc4o3)cc21 32593363 PSIFNCHZZWIICL-UHFFFAOYSA-N 455.264 3.719 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)s1 102496032 OMLYSCHSSVQJRX-IBOXJLQUSA-N 464.385 3.506 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102507100 MQGUFFUTYFEIIK-IUKMQXEJSA-N 494.588 3.626 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)nc1C 102929328 UWAMDPOYZYYKPI-LFVOPCPISA-N 494.525 3.969 30 40 JHEB CN1/C(=C\C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C(C)(C)c2ccccc21 103131841 VOCZUSLUZWTHMD-UCQKPKSFSA-N 485.562 3.639 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408899891 RNDWZQAPZQCWDN-FYJGNVAPSA-N 472.435 3.616 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)NC(=O)CO4)C[C@H]1C)C2=O 524731087 JUAJDQDSDOZXFI-JNDILOIQSA-N 484.892 3.607 30 40 JHEB biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 8827071 NECKHDABEGWBJY-DEOSSOPVSA-N 489.528 3.722 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@H]1COc2ccccc2O1 9111777 CBACUHPNIJKYRV-JOCHJYFZSA-N 493.589 3.544 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556974 KTUSTDLFXAIAQZ-HHHXNRCGSA-N 462.546 3.911 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCCc2ccccc21 13845056 KXNDMIBHMYNWQI-UHFFFAOYSA-N 479.581 3.647 30 40 JHEB C#CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196581 CFXVXOWIJYVJBX-ZVHZXABRSA-N 494.329 3.843 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32507602 BLSNZVKQCMUMDO-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 35107715 ZMJWVBUZYWJANA-UFFVCSGVSA-N 467.345 3.763 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 102505032 DWKMBMKWPSKSFP-WOOAAIBNSA-N 460.324 3.834 30 40 JHEB CC(/C=C/c1ccc(N(C)C)cc1)=N/N1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O 8426680 QGSFREPROQEGDZ-BSKSPOJSSA-N 479.562 3.747 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8859711 HKJMKBWNBVSPPY-XMMPIXPASA-N 462.546 3.552 30 40 JHEB Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2[nH]nc3c2CCC3)n[nH]c1=S 9308786 FBXATQIIEDTAIG-NGYBGAFCSA-N 484.177 3.932 30 40 JHEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nnc12 9509436 UWYKGPCNKZLFGA-VWLOTQADSA-N 472.574 3.551 30 40 JHEB C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713342 ZXIZOVPEQOJCMB-UHFFFAOYSA-N 455.518 3.780 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 9847026 KNGGYRHYCSXZDU-UHFFFAOYSA-N 497.548 3.584 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1OC 9968642 CZCUVSPPQRPLMT-SXCAWEJJSA-N 452.507 3.943 30 40 JHEB O=C(/C(=C(\S)NCc1ccccc1)[n+]1cccc(CO)c1)c1cccc(Br)c1 12548992 KKCMMOQILNQELV-UHFFFAOYSA-O 456.385 3.958 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 18200893 ZQWOSVBVBAKTGE-VOIUYBSRSA-N 462.506 3.728 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Br)cc1 20609400 LIXIKWOHZARZKV-LIXBPZJASA-N 462.340 3.625 30 40 JHEB COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c(C)c1 409160949 YOLYFDLJZKHUCY-LPCFMYKTSA-N 451.548 3.710 30 40 JHEB N#C/C(C(=O)c1ccccc1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 3255380 YBHCRIGJKRRFJC-DZLBOJMASA-N 474.488 3.886 30 40 JHEB Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1 8954938 JTXKHDHVKXZCIO-XZHYIPMRSA-N 465.394 3.673 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8996680 HNVWTDAWLNTUMH-SBXHHDGASA-N 478.589 3.747 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9076478 CYZNBCAFINMUMG-LECAJKHHSA-N 460.574 3.949 30 40 JHEB C=CCn1c(SCC(=O)N[C@H](C)C(=O)NCCC)nc2scc(-c3ccc(C)cc3)c2c1=O 11019425 JMTFHVBCFZRRTB-MRXNPFEDSA-N 484.647 3.742 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 11614270 QMKZCWIQVHSOGF-SKZDGECLSA-N 494.642 3.580 30 40 JHEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC 13572259 LVRGYXJFRNPCCZ-NRFANRHFSA-N 458.474 3.901 30 40 JHEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 13727779 CIMLZHYAPDCFFK-FQEVSTJZSA-N 453.930 3.555 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24193142 WIFXNPWPVUWLQQ-MHZLTWQESA-N 461.562 3.518 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32983333 OSISISMSPHCPDH-QHCPKHFHSA-N 485.565 3.834 30 40 JHEB COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 40488477 WOUUNYVTPVQFTN-YVNNLAQVSA-N 455.323 3.713 30 40 JHEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1cccc(F)c1 408962907 VWKNSUGDOVTSGS-RXVMHUJQSA-N 478.549 3.873 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OCC)c(O)cc2Br)C1=O 409089273 ZQPOOKALSMVHFM-ZSOIEALJSA-N 470.341 3.511 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)O 409320824 CMJIVXPICIPDJZ-UHFFFAOYSA-N 488.338 3.856 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 1019366 JKBLWFSUMNMWEU-VJBMBRPKSA-N 461.514 3.629 30 40 JHEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 6168063 RJHIGQMYPMJXSO-OWXSRONMSA-N 483.593 3.939 30 40 JHEB Cn1c(=O)c2c(nc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2Cc2ccccc2)n(C)c1=O 8922425 HDUZGHLFGKNGLO-STBIYBPSSA-N 494.555 3.507 30 40 JHEB C=CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 9441927 UPWPEINVUDYONA-UHFFFAOYSA-N 476.860 3.903 30 40 JHEB C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1 12062011 RRFQSTHCJTWXSZ-SXGZJXTBSA-N 456.955 3.935 30 40 JHEB C#CCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc1OC 13915368 CQJYVEIRGOMVDB-MRXNPFEDSA-N 467.385 3.604 30 40 JHEB O=S(=O)(O)c1ccc(Cl)c(/N=N/C=N\Nc2cc(S(=O)(=O)O)ccc2Cl)c1 17138823 UDVJGXHVKAWQAX-HFOZLDNJSA-N 453.285 3.626 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198178 MPWYUONVUQWLPO-WNSKOXEYSA-N 462.506 3.728 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32503923 KURIDZGEOMUBSX-HIZVNPMFSA-N 485.414 3.846 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1 32506499 FLRCJNFRFKWRQO-QVYPKILJSA-N 497.411 3.741 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102489145 RDBMUXHULZJVKY-YDJIHCHBSA-N 461.345 3.747 30 40 JHEB CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@H]1O 104222014 NCDCQUOIFZQRBY-CBRSEMLDSA-N 481.630 3.773 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 137579190 YZILFXWJJAFNOW-YHJVDBJQSA-N 495.494 3.898 30 40 JHEB C[C@H]1COC[C@@H](C)N1CN1C(=O)/C(=N\c2ccc(I)cc2)c2ccccc21 226761017 GJJPPYGYWAGMIG-GTQASDIHSA-N 475.330 3.825 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408703010 ZSUKHPNQLNMKOL-OAQYLSRUSA-N 470.478 3.702 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1Br 408818993 ZFDIKSTZEHSBJA-LFIBNONCSA-N 453.292 3.744 30 40 JHEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1 409360617 BIIWUANHRNJGDQ-UHFFFAOYSA-N 484.512 3.739 30 40 JHEB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 1061765 OQXZAKZEYXMRIW-IOXNAGQWSA-N 451.478 3.648 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 1450479 JYXDMKHGQABIDW-HXUWFJFHSA-N 468.437 3.931 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccccc1F 8835963 XLOCKAIDSPAZKX-BUANBSPESA-N 464.541 3.935 30 40 JHEB CC[C@]1(C)NC(=O)N(/N=C/c2c(C)nn(Cc3c(Cl)cccc3Cl)c2SCC(=O)O)C1=O 9120109 LDBFCTRNXDKEDE-VFBRCRMQSA-N 498.392 3.778 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1O 9311354 CYVPOUPZVQKXKH-UNOMPAQXSA-N 452.532 3.749 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 9358958 MQKRSEJXYIBQHD-QHCPKHFHSA-N 458.470 3.640 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9422616 GIYIVKFUKDKPBD-BOICLFCTSA-N 488.631 3.718 30 40 JHEB C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 9872139 PHBSHVQZSBFRHT-RUZDIDTESA-N 478.574 3.570 30 40 JHEB COc1ccc(CNC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 10474438 ZSWGOLULJKFURR-NFIGLUEBSA-N 453.564 3.512 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2[N+](=O)[O-])cc(OC)c1OC 18198229 NZUGWOAZITVTLX-WHEQGISXSA-N 477.477 3.628 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)c(O)c1 20309787 GEEGRXYBVRTEGJ-QHCPKHFHSA-N 468.550 3.718 30 40 JHEB COc1ccc(/C=N/Nc2nc3ccccc3nc2N/N=C/c2ccc(OC)cc2O)c(O)c1 22022861 ZGEPCHYWHRGLIT-BKHCZYBLSA-N 458.478 3.950 30 40 JHEB CC(C)CCn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C 96306581 AJZRLWGTSJGVOH-JVWAILMASA-N 474.565 3.505 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101317100 APKRKDMZRUSRKV-GVHUYXOVSA-N 460.596 3.795 30 40 JHEB CCn1cc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1 101528314 WMSVCIYUKGQLET-FQEVSTJZSA-N 470.371 3.976 30 40 JHEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(OC)c3)c3nc4ccccc4nc23)cc1 2256546 YCAIYBYVFCMOAR-OKCVXOCRSA-N 480.528 3.996 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1 6157206 FERDYAGWNLODEM-UHFFFAOYSA-N 465.579 3.707 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1 8826933 HVSWSYXJSFSQEO-VWLOTQADSA-N 488.588 3.677 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9046778 CQEJMCWKJAYGGM-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9423394 FOMKZOPWWJEXLW-MUBXWAQPSA-N 488.631 3.718 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)c2ccccc21 9557205 VXKSSWGRFLLOBD-MHZLTWQESA-N 478.545 3.529 30 40 JHEB Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1 9612744 WGCUSBVOCOOZTH-UHFFFAOYSA-N 452.511 3.872 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1 13120414 UJSCXAJNJQSUEN-UHFFFAOYSA-N 478.555 3.575 30 40 JHEB N#Cc1ccc(CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)s2)cc1 23227524 ISLAIGSGFCUIMO-HNNXBMFYSA-N 453.524 3.833 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102701797 AZGFICZGZLBMDH-MRJHHRETSA-N 491.371 3.756 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3C=C[C@H]2C3)cc1 104117046 AHVQTTLMPKRSCE-ZZTDLJEGSA-N 462.589 3.853 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCC 408728721 RYLVCGFNBLILNX-UKHOMDCVSA-N 459.340 3.778 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O 409004983 CQELZEZLPVUGIW-UYRXBGFRSA-N 453.516 3.874 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC 409311856 BZCKGYXBNQDHRP-UHFFFAOYSA-N 485.382 3.839 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccco1 8742852 LINVAKODGXNRBJ-LJQANCHMSA-N 465.333 3.887 30 40 JHEB C=CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O 12464535 VPPHCMCZQGTONJ-WUXMJOGZSA-N 460.147 3.883 30 40 JHEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 20612084 ROHRUTAYOFATLK-OAAFBRJGSA-N 450.623 3.844 30 40 JHEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O 22569188 YXAZRGYEMVSOMS-NDENLUEZSA-N 461.543 3.979 30 40 JHEB N#Cc1ccc(CN2CCN(Cc3nnc(C(=O)Nc4ccc(Cl)cc4)s3)CC2)cc1 32850964 LSVLJEGQFOOTFH-UHFFFAOYSA-N 452.971 3.633 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1 35898265 UTJUYUKLDGXRQS-UYGSHGSRSA-N 481.570 3.983 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 101286994 QUDAUEQBQGEGNM-AYWGPLOBSA-N 488.500 3.868 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12 408625354 XQQBNSNCDRBNDL-YCIYHOANSA-N 458.857 3.998 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)o2)c(C#N)c1C 408637411 JYVUSEIASBWEEM-UHFFFAOYSA-N 488.547 3.806 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408806398 MXIBJYCIFQMZNS-LFIBNONCSA-N 459.683 3.781 30 40 JHEB O=C(O)COc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409140522 FFUHOKYVASOURM-NVNXTCNLSA-N 495.738 3.966 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409365400 ZEOCBPRJIOWKPU-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409402907 GSVKAUTYVAQFOG-BSWISCRUSA-N 463.921 3.807 30 40 JHEB CC(C)OC(=O)COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404436 CSYOSSVNVXCHFA-GNTOHDJUSA-N 495.757 3.574 30 40 JHEB N#CCn1c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O 3349940 KRUIEOCWJGKCDA-HNNXBMFYSA-N 464.576 3.711 30 40 JHEB COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 13351062 HNCVIIFZTOFTET-YDZHTSKRSA-N 485.474 3.824 30 40 JHEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2)OCCO3 13509491 VGYRXVHJPOUFPX-UHFFFAOYSA-N 480.571 3.648 30 40 JHEB N#C[C@@H]1C(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)=CC(=O)n2c1nc1ccccc12 32818843 PXTWYKQLVAIVHM-OAHLLOKOSA-N 479.472 3.590 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccccc1C 35377279 XJHKXQHYSBPBNM-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 36441024 YPZLOZWGQMBDIV-UHFFFAOYSA-N 458.540 3.601 30 40 JHEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2ccccc21 59489825 HFJFURCDXYFQNH-UHFFFAOYSA-N 473.555 3.666 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 102010003 PQCMKGWGBJOIQN-FQQGMQMYSA-N 485.577 3.667 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 102169347 QWOCYLUEDDJITP-ZHHPLPSFSA-N 451.567 3.798 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 102701656 GMLRGEKXOAAKLO-MOBKVPTQSA-N 480.473 3.644 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 223888849 ARNWNNHJUSMQEB-GOSISDBHSA-N 488.616 3.720 30 40 JHEB COc1ccc(C(=O)O)cc1NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 604405576 QYKSLNAPWBFWLV-JNDILOIQSA-N 487.892 3.983 30 40 JHEB biogenic COC(=O)/C(=C/c1ccc(N(CCC#N)CCC#N)cc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl 1625506 DKPYGAZRDQWYCO-STZFKDTASA-N 481.896 3.826 30 40 JHEB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12 2723913 HUCSMBXMEJXTMJ-UHFFFAOYSA-N 483.575 3.684 30 40 JHEB C=CCc1c(OCC(=O)NCCCN(C)C)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792476 GBFHCBZIMAILKT-UHFFFAOYSA-N 468.557 3.767 30 40 JHEB biogenic Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1 8920030 XGFIXDAHCOGCFT-FQEVSTJZSA-N 497.393 3.854 30 40 JHEB C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc21 9303145 LTFRVPNUZQUWBZ-UHFFFAOYSA-N 467.982 3.980 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1ccc(C)c(C)c1 9425598 RGPGOHFIJNFDNP-SSDVNMTOSA-N 452.374 3.699 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1C 9557610 LVVQOHCJBDLSJE-NDEPHWFRSA-N 490.556 3.695 30 40 JHEB C=CCOc1ccccc1CN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccc2c(c1)OCO2 9578845 DYIIGSMXSZVPFE-UHFFFAOYSA-N 475.530 3.929 30 40 JHEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1O 9613171 FPQTVYFPWALFIC-LPYMAVHISA-N 472.479 3.564 30 40 JHEB N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccccc21 9865970 BTBMITORCWMQGF-ZRDIBKRKSA-N 488.613 3.590 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(C)cc1 13843573 PXIXFEBPYQGHIA-JDJFWADASA-N 458.561 3.859 30 40 JHEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1 20309330 YNVIEBDWRAETCV-JOCHJYFZSA-N 470.953 3.655 30 40 JHEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255663 FSGNYIFBZAHLJF-JOCHJYFZSA-N 494.617 3.969 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 33444981 ZVONWOKIMGVVMD-QHCPKHFHSA-N 490.512 3.895 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 35351268 PRZWKGSSDREIFB-QHCPKHFHSA-N 489.553 3.864 30 40 JHEB N#Cc1c(-c2ccc(Br)cc2)cc2c(C#N)c(=N)n(C(=O)c3ccccc3)n2c1N 100643975 ZJMHRBROXOYASF-UHFFFAOYSA-N 457.291 3.664 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)cc1OC 101316725 HKLWLSITXOKMHF-XZVAGURUSA-N 488.631 3.671 30 40 JHEB O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102701089 ARZGTSQPOBQQBX-BBAHXNKTSA-N 466.342 3.602 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102868307 QGFSAFNOPSEDQI-NPJIAGGLSA-N 499.519 3.909 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(O)cc2)nc1C 102886741 NOAOIOYBPIOXDG-SELCWUDQSA-N 480.498 3.579 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br 408771184 DTRMTMLDMVXBRM-GZTJUZNOSA-N 453.292 3.744 30 40 JHEB COc1ccc(NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 2074351 JAPGEMDKIZCDDM-UHFFFAOYSA-N 468.608 3.979 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1cccs1 8834156 XWDWONOAGQYHEY-NIPZQEADSA-N 450.563 3.613 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 8917017 DGDZRPQUDYMEAD-CBZJRKILSA-N 456.498 3.512 30 40 JHEB biogenic Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C[C@@H]1COc2ccccc2O1 9647223 BNQYTZUOWNNNAC-OAQYLSRUSA-N 487.512 3.837 30 40 JHEB CCn1c(=O)c2c(=O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)coc2c2ccccc21 16162837 RFOGULFZOAMQPR-MZJWZYIUSA-N 454.486 3.676 30 40 JHEB N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnnn1Cc1ccccc1)CCCC2 24570219 PODGTGOITDLYER-UHFFFAOYSA-N 469.574 3.993 30 40 JHEB CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N12 33821888 ACFOUEMSIKFSGZ-CXVPHVPESA-N 451.530 3.608 30 40 JHEB N#Cc1ccc(N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1 33904277 PNIWFPFUPDLLFZ-UHFFFAOYSA-N 464.391 3.502 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 102514686 WJETULOMFDONHT-PGVNHDJNSA-N 487.984 3.835 30 40 JHEB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1sc4c(c1C#N)CCCCC4)(C3)C2 103205606 QBNOJVZAXVJFLJ-IMWZJCIKSA-N 469.607 3.845 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225925216 WYATVDVUEOHMBM-PMACEKPBSA-N 465.671 3.758 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 245228852 HOHCHHSNQVDYCF-LCHWMHPFSA-N 465.822 3.750 30 40 JHEB COC(=O)COc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409085606 CATJZVXDULSQRJ-HCGXMYGOSA-N 462.222 3.869 30 40 JHEB COc1cccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1OC 2334989 ZUCKCEJEXHLHTL-WKULSOCRSA-N 490.564 3.611 30 40 JHEB CN/C(=N\c1cc(Cl)ccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 8456898 BTLKWALVMGYASF-OAHLLOKOSA-N 452.319 3.964 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1 9125171 KJDGGJSWLUOXHU-UHFFFAOYSA-N 481.549 3.918 30 40 JHEB C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3C)c(OC)c1)CC(=O)N2 13567343 WSDJYPFWHCKPQM-SFHVURJKSA-N 461.543 3.865 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 15934767 OOCSGYWKKWHOTR-HJPURHCSSA-N 488.500 3.783 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1cccc([N+](=O)[O-])c1 17242603 GRCHOACPFFIEIR-SGRLSNSRSA-N 455.452 3.649 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccc(C(F)(F)F)c3)nnc12 25061785 QULFDPAKXZJLLS-UHFFFAOYSA-N 473.480 3.658 30 40 JHEB CCOC(=O)CN/C(=N/c1ccc(F)cc1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 97965279 AQIKFSYRFYROEX-QGZVFWFLSA-N 463.918 3.685 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1 101303235 NTJBPWACUZEZDW-FZVFMAQTSA-N 464.996 3.501 30 40 JHEB C=CCc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc(OC)c1O 409216918 PRMCRJRORZWAJN-ONUIUJJFSA-N 459.554 3.916 30 40 JHEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)cc1 2247537 QORVHAOJUZAARP-WKULSOCRSA-N 466.501 3.693 30 40 JHEB CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3ccc(C#N)cc3)c2)CC1 2644744 BSIKGCVPWHTVCX-UHFFFAOYSA-N 462.369 3.994 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c1 8836241 RYHQPEFZYILDLY-ZHHPLPSFSA-N 464.518 3.823 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 9313312 RFWHHQZDLSRNHR-WAIKUNEKSA-N 450.535 3.691 30 40 JHEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1 9639420 MPNWOJICYYPIAZ-UHFFFAOYSA-N 481.315 3.991 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 9667601 ZTNSJOMMUBLYJW-UHFFFAOYSA-N 482.009 3.771 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC 15012519 CANPKLXHJLLJMW-NVNXTCNLSA-N 489.709 3.790 30 40 JHEB O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccccc3Cl)n2)cc1)N1CCOCC1 27017480 FHXASLXCUZVHNA-LPYMAVHISA-N 462.984 3.930 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)c1 32507485 SGUJTFPLRXFDMJ-QVYPKILJSA-N 452.960 3.632 30 40 JHEB CCCCCCCc1c(O)nc(SCCN2CCOCC2)n(C(=O)c2ccccc2)c1=O 33354079 DIHLNRNECQECRV-UHFFFAOYSA-N 459.612 3.575 30 40 JHEB CN(C)CCCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)cc1 40157942 MWTBHZNIFLBITC-VZUCSPMQSA-N 469.376 3.714 30 40 JHEB CCOc1ccc([C@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1 100914956 MAIWVGLDMMNKHL-VABKMULXSA-N 485.496 3.646 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319248 UUHCCZKJTLRBND-VMSKGAARSA-N 489.638 3.824 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F 102873984 WSLFXTRVFDCZBU-LEQIOXTRSA-N 452.526 3.913 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC 102930728 PCWGJWHHPLRODX-JBCNATCCSA-N 487.622 3.931 30 40 JHEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 103779201 QJTDRORNTQMABD-HOXUKUGESA-N 491.381 3.792 30 40 JHEB O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccco1 104085355 FMDOFMFCGJITDK-FCNWNZSISA-N 479.914 3.798 30 40 JHEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)c1 408592647 ZWTAYICUSCBHCI-LKLPFUOSSA-N 457.530 3.658 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OCC 408850155 HAQKTPCROHXYJI-KGENOOAVSA-N 462.502 3.640 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C(=O)NC1=S 408902860 MKOAPEQBZJLWGX-OQLLNIDSSA-N 460.914 3.879 30 40 JHEB Cc1sc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C#N)c1C 409225357 PFHYQWWIXOGJGQ-UHFFFAOYSA-N 459.483 3.833 30 40 JHEB O=C(O)c1ccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 409354075 XRMINNHLWYOOST-UHFFFAOYSA-N 494.847 3.823 30 40 JHEB COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1 2654680 QOPSTVOTLHDFRH-UFFVCSGVSA-N 468.524 3.686 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1 8915548 OQZUFBJKSSHUSF-CURYZJDOSA-N 450.947 3.618 30 40 JHEB C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)N1CCc2ccccc2C1 9263633 OCGVTDVXDGITMT-UHFFFAOYSA-N 461.591 3.631 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1 9351090 CIDCRDGTXIYMSU-UHFFFAOYSA-N 465.575 3.813 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 9514107 IXVAVZCUSOQYEZ-GGBNCZTISA-N 451.435 3.554 30 40 JHEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1[C@@H]1COc2ccccc2O1 9579102 IKHRWGIXFFENKH-KKSFZXQISA-N 491.573 3.833 30 40 JHEB N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 12785740 MPIJKTNIDAOQNZ-HXUWFJFHSA-N 457.602 3.789 30 40 JHEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1 13811218 PNXGJEZVTXIHKD-CZRYGKRYSA-N 481.577 3.666 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19938395 ZFGFESKVQAVVQI-JOCHJYFZSA-N 470.591 3.838 30 40 JHEB COC(=O)[C@@]12C(=O)[C@@H](C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C 31166784 GRBXNADBNJGZRK-VYKYXBFOSA-N 486.605 3.869 30 40 JHEB biogenic,in-vitro COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102857843 JZCJXFIFMDDLCD-RPUIFAKWSA-N 484.508 3.814 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102889440 MSISJWKNWJGJNO-YDJIHCHBSA-N 462.414 3.596 30 40 JHEB Cc1ccccc1N=C1NC(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)S1 408850188 HSGFMYAGIGVWBA-HYARGMPZSA-N 460.559 3.700 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O 409255732 ZMZJNAZFIYWLSS-CXUHLZMHSA-N 462.449 3.979 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1 409349948 WQJCVRSWRBTFJG-MRXNPFEDSA-N 451.552 3.695 30 40 JHEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC=C)c(OCC)c2)C1=O 2080583 NAXRTODGKXMVNB-RVDMUPIBSA-N 469.300 3.924 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(F)c1 9178679 OVNCUYXBSAEYBG-BUANBSPESA-N 464.541 3.935 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3ccccc3nc21 9185517 YVJKERYFSQBVBO-BYNJWEBRSA-N 455.518 3.851 30 40 JHEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1 12469908 SWELGUBQVKWDQT-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20134435 CMTZIISJNXGVPB-HSZRJFAPSA-N 464.518 3.980 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20219341 DQJIELFJEMNKDJ-DEOSSOPVSA-N 478.545 3.553 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1 22019215 LVYOSBSLHMDDSI-HXUWFJFHSA-N 477.634 3.965 30 40 JHEB COc1ccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3OC)[nH]c(=O)c2C#N)cc1 32860247 KCDJXFBWPHRZAE-UHFFFAOYSA-N 456.911 3.710 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(Cl)cc4)n(Cc4ccco4)c3nc12 101042226 UTVYQRCTXAGANQ-IADYIPOJSA-N 469.888 3.865 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1 102551663 ZNTDAWHEGHLXJZ-SBXHHDGASA-N 482.577 3.864 30 40 JHEB C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 223662245 AEQYVPPSEKWPDW-UHFFFAOYSA-N 450.929 3.809 30 40 JHEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 408563008 HQNGBMQNIKMJIV-SFHVURJKSA-N 468.229 3.587 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cccc(OCC)c2O)C1=O 409006999 MMWFWKSEPMLMGC-AQTBWJFISA-N 453.516 3.961 30 40 JHEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OC 409252223 WUDKVKUWTBZBAJ-GXDHUFHOSA-N 457.289 3.758 30 40 JHEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OCc3cccc(I)c3)cc2)S1 977667 GRMIROOCSHPPNY-YVLHZVERSA-N 478.311 3.977 30 40 JHEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 2443898 YYIJYWKJPNUWRG-UHFFFAOYSA-N 452.536 3.854 30 40 JHEB N#CCCN(C(=O)CSc1nnc(NCc2ccccc2)s1)c1ccc2c(c1)OCCO2 9584408 FILWECZHTHZMHJ-UHFFFAOYSA-N 467.576 3.960 30 40 JHEB COc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)ccc1O 12349558 CNSMPTGMIDZMAH-QKKBWIMNSA-N 463.490 3.805 30 40 JHEB O=C(CO/N=C/c1ccc(-n2cccn2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12606865 GKAQKHXDAGDEEW-RWPZCVJISA-N 473.455 3.717 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1cc2ccccc2o1 13081150 IXDARFCLWSGHLM-QHCPKHFHSA-N 464.493 3.873 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 20150195 ZBKKWGGQPGNPEQ-LJQANCHMSA-N 472.567 3.978 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1 20229087 NDUCRVDNKMHRHJ-RUZDIDTESA-N 492.572 3.561 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634561 LJEVOJKVNBEFMM-XWGOGYMWSA-N 499.839 3.947 30 40 JHEB O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)cc(I)c1O 36617120 JCXJEWSZHTWOJR-CNHKJKLMSA-N 470.064 3.535 30 40 JHEB CCOC(=O)N1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccc(OC)c2OC)C3=O)CC1 57312327 KTRXBWJOCRHGPR-STZFKDTASA-N 482.533 3.608 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)c1 61991198 BHDFYQPSESKSJM-JMRSBHDGSA-N 454.611 3.733 30 40 JHEB C=CC/N=C1\S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 100894493 XDUXUVRIXVHGEG-VLZBMTSBSA-N 457.577 3.507 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101303419 QLSORJOEWGWXNG-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 102873720 SVQMEAOGMUGEOD-MOBKVPTQSA-N 454.954 3.792 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC 409055151 CYKYWVPQRKTASC-PDGQHHTCSA-N 470.934 3.508 30 40 JHEB Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409345544 LZXWBGIXVAUPKO-UHFFFAOYSA-N 462.893 3.964 30 40 JHEB Cc1c(/C=C2\C(=O)NN(c3cccc4ccccc34)C2=O)c(=O)n2c([nH]c3ccccc32)c1C#N 1505840610 YPNYMHRDBGVHNS-CPNJWEJPSA-N 459.465 3.576 30 40 JHEB CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccccn3)c2)cc1OCC 1421814 PJNOSOKEJVNVPD-UHFFFAOYSA-N 496.545 3.812 30 40 JHEB Cc1c(NC(=S)N/N=C(\c2ccccc2)[C@H](O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1462280 HFHGWSJOVUGUJG-SHMWJOFESA-N 471.586 3.909 30 40 JHEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1 6150922 NOVMQZJYVBLAFG-HXUWFJFHSA-N 472.593 3.879 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 6498810 JJRXYMXKHLIQFW-MWTRTKDXSA-N 482.964 3.574 30 40 JHEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 8492527 YFQXPBQECXOCHF-BUVRLJJBSA-N 451.966 3.666 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc([N+](=O)[O-])ccc2O)cc1OC 18197765 CYEZOTROERQJOQ-YUNKPMOVSA-N 478.461 3.705 30 40 JHEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc(Br)cc1C=O)N(C)CC3)OCO2 20411223 ZMTAAPYHMJABGU-QGZVFWFLSA-N 458.308 3.610 30 40 JHEB biogenic COC(=O)C(C(=O)COC(=O)c1c(C)nc(-c2cccs2)nc1SC)=C1Nc2ccccc2N1 24925727 FFCOFBWFMQZNIA-UHFFFAOYSA-N 496.570 3.884 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1 108107760 MYKDKKWWGVCEFS-BHGWPJFGSA-N 497.390 3.822 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)C2CCCCC2)cc1OC 226013217 OSZCGAVFYXXLJP-UHFFFAOYSA-N 457.552 3.538 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408730317 PNYRZMMICRSODD-IMEWXKHHSA-N 496.430 3.653 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1 409356479 GVXOKPXTZAIGMB-UHFFFAOYSA-N 460.446 3.870 30 40 JHEB Cc1cccc(-n2nc3c(c2/N=C(\O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1C 3008374 WIBUNQQHEKRONP-UHFFFAOYSA-N 498.630 3.893 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)oc12 9271550 RZPHOAZDGFZCPF-MRJHHRETSA-N 452.482 3.954 30 40 JHEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 9926807 QNQVHAHDUHTCFD-HSZRJFAPSA-N 486.568 3.865 30 40 JHEB CC(C)C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3)N1C(=O)c2ccccc2C1=O 13592768 VTHGZUGHFTYBHI-PHCAOYFPSA-N 460.530 3.615 30 40 JHEB Cc1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2 13608225 PGRBADSODGCSND-UHFFFAOYSA-N 453.974 3.527 30 40 JHEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)c1 13806374 JYRKXBNXBRIRMP-BSKLEVBYSA-N 457.580 3.719 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 20149717 XKMYGMQAZKGJKN-LJQANCHMSA-N 472.567 3.978 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC 20264490 SSXXDUYGBAPWTE-JOCHJYFZSA-N 456.514 3.763 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC 20561626 SZIDGDDCGRMEME-VTGFDGEISA-N 471.550 3.659 30 40 JHEB N#Cc1cccc(COc2cccc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(N)=O)c2)c1 32289885 ZYFCFUMSLOXTNZ-XMMPIXPASA-N 453.502 3.837 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 33787120 UYSUSEWPZPDVEL-UPKQVVFYSA-N 486.634 3.662 30 40 JHEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C(F)(F)F)s3)nc21 33941849 OAYUWAMSQCPBLC-UHFFFAOYSA-N 451.459 3.767 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 35880502 SIWYGIJNAFTACN-MJWYBRSISA-N 461.555 3.735 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)s1 101072364 NNXRULCPSFEHKP-IBOXJLQUSA-N 464.385 3.506 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310341 GIYIVKFUKDKPBD-BEXULBFXSA-N 488.631 3.718 30 40 JHEB C=CCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 198104355 ZSZULXPZYRDYOA-BOPFTXTBSA-N 460.296 3.626 30 40 JHEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccccc1Br 408534880 MUDAGIMQLHIVIZ-GFCCVEGCSA-N 465.101 3.813 30 40 JHEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 408773944 ULKRDYSLRFNAFQ-GZTJUZNOSA-N 483.318 3.835 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O 408902008 DLUWWSPYMANCKI-MHWRWJLKSA-N 457.280 3.558 30 40 JHEB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 409387831 RMUUGKXONXYIBP-DHIUTWEWSA-N 486.480 3.649 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 4014224 SWOQGWSKBZGDIY-XFEAKLGESA-N 466.578 3.851 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccc(Cl)cc5)s4)c3nc12 8611516 DZXIUAQDOCSERG-UHFFFAOYSA-N 492.973 3.976 30 40 JHEB COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)=C1Nc2ccccc2N1 9010783 QLGGIBHAFVUEHB-UHFFFAOYSA-N 488.525 3.621 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C 9070860 YMUNSRIYMQACNB-NRFANRHFSA-N 487.984 3.992 30 40 JHEB C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1 9334603 UMVHNZKTFVBMNP-UHFFFAOYSA-N 477.011 3.887 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1 9503200 RVJOXHDNASAHNF-VBKZILBWSA-N 466.519 3.825 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9557482 CGACINNNNBOWMM-MYUZEXMDSA-N 478.520 3.802 30 40 JHEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3ncnc(N)c3[N+](=O)[O-])=C2N2CCOCC2)cc1 12576633 OJEDTEMRQPQHJP-XRGDGHGBSA-N 492.584 3.675 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)c1 32507578 MXKLVPQVQFVFOS-JKNLUAKBSA-N 484.521 3.738 30 40 JHEB CCOc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1 101087587 VJNSRZFBZGCIKM-FAJYDZGRSA-N 455.518 3.625 30 40 JHEB Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101309351 NCRLEOWECCYVOT-FZVFMAQTSA-N 464.996 3.637 30 40 JHEB COCCCn1/c(=N\C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920317 AZFAPZOKWQLRPN-LIVMYXSUSA-N 487.947 3.660 30 40 JHEB CN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)nc(Nc2ccc(F)cc2)n1 408720883 GYKSMNZCEQGYLI-ZVBGSRNCSA-N 491.281 3.643 30 40 JHEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 409044761 DDBSQVJFKFQWKD-OVCLIPMQSA-N 460.229 3.580 30 40 JHEB N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)CC1 500261865 XOIXLIHMIXVIOK-LJQANCHMSA-N 486.551 3.838 30 40 JHEB COc1cc(COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c([N+](=O)[O-])cc1OC(F)F 9114237 ZITLTHUPGJSNSC-QPJJXVBHSA-N 482.358 3.605 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccccc1F 9263344 AFGUXNOBNJYIKD-MRXNPFEDSA-N 465.554 3.776 30 40 JHEB COc1ccccc1[C@@H]1/C(=C(\O)c2cc3cccc(OC)c3o2)C(=O)C(=O)N1CCCN(C)C 9339618 JEZCRCQOWURWQV-HOGKFDNTSA-N 464.518 3.823 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(N(CC)Cc2ccccc2)cc1 15229614 MVUBXTKXANCCCP-QFIPXVFZSA-N 472.545 3.650 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 19727463 YKUNGWPTQJSVOV-KIOZCILKSA-N 456.495 3.550 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32508097 OIBQZQBBLMFPQF-JFOZHCFESA-N 455.388 3.838 30 40 JHEB Fc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1 59418368 LOMFSWTYTJGOPP-MTDXEUNCSA-N 491.571 3.863 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 102865492 AYLFXSPMDJMZPH-MOBKVPTQSA-N 475.457 3.629 30 40 JHEB CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408564910 GJZXVEPFBDIZHZ-LJGDZFJRSA-N 454.486 3.659 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Cl)cc1 408889008 APELLJDSXCFYME-DNTJNYDQSA-N 475.739 3.699 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1 409288652 IQAQHVMCRLKHEM-UHFFFAOYSA-N 491.773 3.856 30 40 JHEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(C)[nH]c4c3)C(=O)[C@@]12C 604404820 SLXQUIBXERDPGU-UXSCPUMKSA-N 473.485 3.865 30 40 JHEB biogenic CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccc(Br)cc1 6143378 BUJKSKZJLFSCTQ-SSDVNMTOSA-N 458.316 3.660 30 40 JHEB C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(OC)cc1 9049327 UVIIYHGPGINHCC-NRFANRHFSA-N 450.564 3.832 30 40 JHEB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2cc(S(N)(=O)=O)ccc21 9545854 MLMVNPMTVWCSOB-UHFFFAOYSA-N 477.999 3.740 30 40 JHEB COc1cccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3Cl)S2)c1 9850449 DKJFNTDPNJORRO-YJCKXXIQSA-N 451.335 3.952 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1OC 13727670 DRBZTJOPCNYALK-LJQANCHMSA-N 482.562 3.642 30 40 JHEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740971 HOKHTECBLXEHAU-MQJUDZNTSA-N 474.448 3.982 30 40 JHEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)c1cc(C)n(Cc2ccc(F)cc2)c1C 17224177 VOZUQZCGEUVSTR-UHFFFAOYSA-N 463.509 3.828 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1O 20102602 RCEREDDSPORZDT-LRTDBIEQSA-N 493.516 3.814 30 40 JHEB CCC(=O)O[C@]1(C(=O)S)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 22001488 QGESYFOFLPJDJW-CQRCZTONSA-N 468.562 3.700 30 40 JHEB in-vitro Cc1ccc(-n2c(=O)/c(=C/c3ccc(Cl)cc3Cl)s/c2=C(/C#N)C(=O)N2CCCC2)c(C)c1 97993576 RHQLKNCJFLVXNZ-QNHXAVDNSA-N 498.435 3.948 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101303323 FZDDSRCBJQWXMQ-DZNXQGIDSA-N 485.414 3.982 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl 102506560 LWJPNBDULCLTNG-HOGKFDNTSA-N 488.968 3.739 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC 408882432 NCDCQRBROPFDCQ-ATVHPVEESA-N 452.894 3.980 30 40 JHEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(N)=O)c(Br)c2)C2=C1CCCC2=O 409227253 UTJILYXPDLLKFT-UHFFFAOYSA-N 473.367 3.747 30 40 JHEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1 409243558 SMNSSTVPLMWEMV-IYAWTGHFSA-N 465.575 3.938 30 40 JHEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 409346033 MEXMCHGYJRTOID-UHFFFAOYSA-N 494.847 3.854 30 40 JHEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1cccc(F)c1 409404372 KRQNXJLNEAABTR-YKTUVVHCSA-N 467.884 3.638 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 702689 AKKCHXHQMSANAZ-GCJKJVERSA-N 455.482 3.990 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 4787265 KPMXDTCQYACVMD-JPJOULJCSA-N 482.360 3.796 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)c1 9301892 RWQSNJOBVWTUEH-AYWGPLOBSA-N 494.544 3.832 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9312084 LKFVOTARVSHWMU-MZNJEOGPSA-N 463.578 3.606 30 40 JHEB C=C(C)CSc1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)s1 9386867 DAUBBTUWIHCYRO-ZDUSSCGKSA-N 472.683 3.884 30 40 JHEB CCN(CC)S(=O)(=O)c1cc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)ccc1Cl 9705156 YHOTXKYRBFTCRY-UHFFFAOYSA-N 477.011 3.697 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)n(C[C@@H]2CCCO2)c1C 12623778 FJLKBKYMLQZDAB-INIZCTEOSA-N 481.534 3.665 30 40 JHEB O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 16474657 MFBVYRMNQNMANJ-UHFFFAOYSA-N 482.650 3.831 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1OCC 19938528 PKKFEKFUJGSYOQ-JOCHJYFZSA-N 454.523 3.691 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408570057 YGOWMQNQXMYUGI-PRPYNDMISA-N 488.338 3.544 30 40 JHEB O=C(O)COc1cccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)c1 408749766 TYAIIZHLZWOKKQ-OQLLNIDSSA-N 480.283 3.646 30 40 JHEB O=S(=O)(N/C(=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1)c1ccccc1 6229110 PKZBXCFPJJZZGS-UHFFFAOYSA-N 492.582 3.939 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 8845739 KLKGKOPMLNQKLF-WLRWDXFRSA-N 478.486 3.861 30 40 JHEB CC[C@@]1(C)NC(=O)N(/N=C/c2c(C)nn(Cc3c(Cl)cccc3Cl)c2SCC(=O)O)C1=O 9120108 LDBFCTRNXDKEDE-AXRFAFKESA-N 498.392 3.778 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC 12363102 CXAIFROOBQHIGX-ATVHPVEESA-N 485.359 3.691 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(Cc2ccc(F)cc2)c1C 12761736 BEDTYEZNPXERAQ-UHFFFAOYSA-N 461.526 3.871 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(C)cc1 16805784 ZZCBNFDGWCGWMC-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 32506749 IEPHAFFLRWIVOW-XWGOGYMWSA-N 499.839 3.947 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33665084 JWGUDVLLDAQNPN-INIZCTEOSA-N 481.578 3.703 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301406 YWDSHRYHEKFNSY-LYZDYTFKSA-N 471.648 3.767 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 102698441 JJJXPDOVOKIYKJ-AYWGPLOBSA-N 491.544 3.729 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O 409054943 HIJLYHJZURPEBR-BOPFTXTBSA-N 487.917 3.665 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 1100653 IHDHXQDUWUNWQL-OFJJYEOVSA-N 479.529 3.785 30 40 JHEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 9242890 ABUBFPSOHDUKHM-FTIWJTOYSA-N 450.504 3.623 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1 9243664 RJLMILSCVGZJMM-ZHHPLPSFSA-N 495.532 3.520 30 40 JHEB COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC 20057910 SDZVOXBOXQAODS-UHFFFAOYSA-N 479.587 3.604 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20358588 GWJVRDKDERWPAD-OSPHWJPCSA-N 464.562 3.939 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@]23C(=O)N(CCC)c2ccccc23)cc1 27988042 ZYNUZQSEBFSRPS-NDEPHWFRSA-N 491.588 3.526 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32505179 ZGSUCKJPRFKYNT-RLKXQLGISA-N 485.414 3.846 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32507476 ULAKFTNYVQFJAX-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32639156 AKYGKCPWGPVORC-OLRZEJHZSA-N 452.960 3.713 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2cc(S(N)(=O)=O)ccc21 100874776 UIPXERKSCWFKLQ-GYHWCHFESA-N 459.593 3.846 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2OC)nc1C 102696632 GVWANAFIIUZKGB-GHNGSUTGSA-N 464.499 3.873 30 40 JHEB COc1ccccc1C(=O)/C(C#N)=c1\s/c(=C\c2ccco2)c(=O)n1-c1cccc(C)c1C 102697873 WEYVBARMKAQSQM-IJRDBZOUSA-N 456.523 3.503 30 40 JHEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102889887 PZSZFMFEQDRZPR-SBXHHDGASA-N 457.482 3.828 30 40 JHEB CN(C)c1nc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)nc(Nc2ccc(F)cc2)n1 408721331 OYHXWCIRFJAHPA-ZVBGSRNCSA-N 491.281 3.643 30 40 JHEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OS(=O)(=O)c1ccccc1 408878671 BGFIVKIDEKYCTA-SSDVNMTOSA-N 462.871 3.866 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1 409313995 JPJJGLFHCOPBOI-UHFFFAOYSA-N 458.312 3.546 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)c2C#N)C1 9633318 RYPUMMYGPWXSDY-ZAMGYDSWSA-N 467.572 3.855 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)s1 12320269 LWPPVZVMWIOXDN-GIWSNZPPSA-N 461.580 3.638 30 40 JHEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nccc(C)n2)NCCc2c[nH]c3ccc(F)cc23)n1 14730333 IVBZYDZUXGDWFI-UHFFFAOYSA-N 492.584 3.731 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 17180457 UABPUWLBKIGPGL-HSZRJFAPSA-N 498.576 3.559 30 40 JHEB Oc1ccc(Br)cc1/C=N\N1CCN(/N=C/c2cc(Br)ccc2O)CC1 17422552 KTINSALFHKIECZ-ZCJKAFFOSA-N 482.176 3.608 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 20440834 HPHPWIFBUSUKOT-LJQANCHMSA-N 459.340 3.598 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483301 MQUNNVUIRQJBKQ-QHCPKHFHSA-N 459.502 3.631 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102531828 BCHLMQOXOJYPOI-SBXHHDGASA-N 491.544 3.811 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)s1 223851825 ASYLKWKVSSMCDI-UHFFFAOYSA-N 476.605 3.659 30 40 JHEB COCc1cc(C)n(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(=O)c1C#N 408599323 GBMGDXWPWADQET-MRXNPFEDSA-N 452.580 3.898 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2)C1=O 408812862 BXXFRRHSRXDHBH-SFQUDFHCSA-N 455.333 3.601 30 40 JHEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409063260 JOVKEUUVVSZKOU-QRVIBDJDSA-N 465.422 3.975 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1 1784111 DNCQKPPFFNOWNL-CNSVBDKNSA-N 468.937 3.757 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)nnc12 3311781 CBTVTVWYCNBEEJ-UHFFFAOYSA-N 470.898 3.523 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1 8838236 BMNOJRKOADTAEQ-QHCPKHFHSA-N 460.486 3.886 30 40 JHEB C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 9288091 SSVSQAPFJDCOLT-IBGZPJMESA-N 455.898 3.869 30 40 JHEB COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 9331856 AFYBDRWXYNZRAN-IPPBACCNSA-N 491.507 3.873 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 11131868 ALYPHLXNMUMAPJ-HNNXBMFYSA-N 473.620 3.793 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33795052 XZUYUAYPLYVRPR-MRXNPFEDSA-N 481.578 3.703 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(-n3nc(C)cc3C)n2)cc1 36007472 NPBAUQVYCYBUFC-FSJBWODESA-N 459.470 3.786 30 40 JHEB Cc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 97993584 NCPPJRDBYXCPBN-OVPFCUNLSA-N 482.521 3.907 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409357403 JAVDYGYVEWSWCY-UHFFFAOYSA-N 489.960 3.926 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 409360048 OKPPDRHFADYNFW-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1 4633457 FPRUVRPLPYCXBX-AWEZNQCLSA-N 455.517 3.605 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4787532 PQCMKGWGBJOIQN-YROCYRMSSA-N 485.577 3.667 30 40 JHEB CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OCC 8694782 VXIYTONXLDDKOH-KOEQRZSOSA-N 463.542 3.695 30 40 JHEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N(C)C)cc1 9335533 PVRNVVSMBTUKFE-HZHRSRAPSA-N 469.523 3.916 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 9359535 BWSWFVKKMQMPRT-QFIPXVFZSA-N 468.550 3.631 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1C 10002711 HJYXRMHPYQMFHO-UHFFFAOYSA-N 495.605 3.759 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C 12615858 JZSCUQHRSCAMHF-XMMPIXPASA-N 464.562 3.613 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC 13505773 DVARAANHPJJCMO-RUZDIDTESA-N 482.581 3.915 30 40 JHEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14407938 KDMMCYDTYCACFQ-GJPSLFITSA-N 477.476 3.833 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1 15133342 WYPNQJXTYAKYNO-OEAKJJBVSA-N 468.359 3.969 30 40 JHEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)c1c([nH]c(=O)[nH]c1=O)N2 18200285 MKBYGLGQXHYGKT-MEDUHNTESA-N 475.448 3.982 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100913096 UWMHZOVSDRYXKE-JHHKTYBCSA-N 458.561 3.859 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@H]21)[C@H]1C(=O)N(/N=C/c2ccc(Cl)cc2)C(=O)[C@H]31 101261957 SMULILOLKTXITO-SPDPXPJCSA-N 474.007 3.743 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C 102856545 CWENZUWTBZBKGE-AYWGPLOBSA-N 451.567 3.942 30 40 JHEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC 409176011 WUTNPAPMNSNOAF-JUMVDPBBSA-N 481.574 3.800 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 409405865 IMHKKTMAYVDYFR-HZVDNRATSA-N 496.863 3.876 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(C)c(N/C(=N/S(=O)(=O)c2cccs2)SC)c1 13165660 PVILVNILXCHAMF-UHFFFAOYSA-N 461.656 3.607 30 40 JHEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13508238 AVISQCKTGLQVRC-QFIPXVFZSA-N 457.958 3.868 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1 13571419 IRPSCDVXTYCSKP-IBGZPJMESA-N 459.340 3.598 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 13843510 WRBLOAGUXMLISH-YQMDHOPXSA-N 480.011 3.940 30 40 JHEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 16742315 IFQKDXXZUQNUEZ-RUZDIDTESA-N 490.556 3.634 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1 16996210 KSMGMXALTHLQGN-NRFANRHFSA-N 466.490 3.564 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1[C@@H]1CCS(=O)(=O)C1 23175122 UCEBVFALHFQAEW-AMOAMQNHSA-N 486.663 3.727 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1 33834358 HUYPFNZYJFMTMZ-XORNHQRDSA-N 485.577 3.668 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)s1 101101115 APLWJPOVUMXYAW-HVESIFNPSA-N 478.412 3.896 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 102884812 OERRWHACAJZMIN-IUKMQXEJSA-N 494.588 3.715 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 102930614 PMYCQLYYFPSCBU-ZHHPLPSFSA-N 484.980 3.801 30 40 JHEB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccc(I)cc1 408528126 AXAPDMQNKAWNHA-AWEZNQCLSA-N 467.650 3.546 30 40 JHEB COc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(CC#N)S(=O)(=O)c2ccccc21 986222 YHIHNKBJBHGINB-UHFFFAOYSA-N 474.494 3.632 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 8762378 QEYAEUZKMOAMQZ-NNGWHZRZSA-N 458.599 3.758 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1Cl 8827862 CSUBTQOESPWBTK-FQEVSTJZSA-N 476.982 3.711 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8838132 SLUZMANFGYNWBT-RUZDIDTESA-N 492.572 3.561 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 9335146 XAZSTGXYKPKHIY-UHFFFAOYSA-N 469.544 3.653 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9411291 ONGRBZVFPSEBKJ-QFIPXVFZSA-N 455.507 3.716 30 40 JHEB CC(C)n1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2c1=O 9442423 KSBSXVKTMVRJPD-UHFFFAOYSA-N 464.547 3.975 30 40 JHEB CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)cc1 11175098 KHOVURNJJBIWFT-QGZVFWFLSA-N 489.528 3.774 30 40 JHEB Cc1ccccc1NC(=O)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 14162158 LOOHNDFITICUAH-UHFFFAOYSA-N 466.592 3.919 30 40 JHEB CCN(CC)c1ccc(/C=N\n2cnnc2N/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1 16678431 XRLFZMQPQYOFCO-ZGVJHQRSSA-N 464.574 3.710 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20308651 UJCIHGBNTYAHGA-DEOSSOPVSA-N 482.552 3.832 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147698 FUUDNTXLNRYOMF-MUUNZHRXSA-N 491.588 3.526 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(I)c1 36611715 CMDMJDJBXJCYDW-KRWDZBQOSA-N 467.303 3.774 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102720220 QKRBZTGRMBEMJR-SBXHHDGASA-N 482.577 3.864 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 102873066 NTUSNRMBXVFCQA-HOGKFDNTSA-N 455.507 3.561 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102928040 LLLWJNFNUCBFTO-NHFXJNLRSA-N 475.925 3.824 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1 254744507 DBBRYIRKIUNCCD-CQZOXYPNSA-N 456.520 3.798 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 408597021 YRMUBTIOQPLHAV-UHFFFAOYSA-N 483.569 3.624 30 40 JHEB O=C1c2ccccc2C(=O)[C@H]2C=C(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)C=C[C@H]12 408743639 WKKDFJGDYCILQI-WOMNCEEXSA-N 489.940 3.540 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 702691 AKKCHXHQMSANAZ-AVRDEDQJSA-N 455.482 3.990 30 40 JHEB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1sc2c(c1C#N)CCC2 2650971 LKOVNOZZWXCQIY-UHFFFAOYSA-N 450.486 3.815 30 40 JHEB COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccc4c(c3)CCC4)o2)n1 2733801 SAWMHXHGWCMWGJ-BRJLIKDPSA-N 478.534 3.554 30 40 JHEB COc1ccc(-c2nc3n(c(=O)c2C#N)C2=NN=C(c4ccc(Cl)cc4)[C@@H]2S3)cc1OC 3851110 IFRFSXURQAOMQN-IBGZPJMESA-N 463.906 3.591 30 40 JHEB biogenic Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1 8815743 VXVAJIRGBYBEIB-OEAKJJBVSA-N 466.497 3.977 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(CCCOC(C)C)c3nc12 9222918 WYTQXQAWVCVOCU-JJKYIXSRSA-N 473.508 3.525 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 13127431 UTNWIFITBMKSGE-QFIPXVFZSA-N 454.523 3.669 30 40 JHEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2 13133349 OGQPLMDCHSJQMU-YDZHTSKRSA-N 462.470 3.688 30 40 JHEB CCOc1cc(/C=C2\SC(=N)NC2=O)c(Br)c(Br)c1OCC#N 13914111 TXPKDJOAUAWWQK-TWGQIWQCSA-N 461.135 3.651 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 32634645 GUSUGGUXLGEKGV-JKNLUAKBSA-N 468.522 3.940 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32635047 ITJWPGNPPJTYCZ-UQUAMEDUSA-N 471.387 3.674 30 40 JHEB CCOc1cc(-c2ccccc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 40145382 SLKZDVVZMJHQCO-UHFFFAOYSA-N 481.599 3.832 30 40 JHEB N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CCCc3ccccc3)cc2)cc1 67896603 LTIMITOJHHBGOW-XNMGPUDCSA-N 469.541 3.704 30 40 JHEB biogenic,in-vitro COc1cccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1 102491534 WCFSPNIGBDMXHP-SBXHHDGASA-N 474.561 3.563 30 40 JHEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](SC(C)=O)[C@]4(C)[C@H]3CC[C@@]21C 118932062 BNBPQUFWHJQUKO-RVJJPSTCSA-N 462.608 3.640 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C 409277024 ANCCNRQSQMGLKZ-UHFFFAOYSA-N 458.312 3.680 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 2758172 HNJCYLGEDGSASC-QFIPXVFZSA-N 459.564 3.885 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1C 9160748 XOJGFDICABVXEC-JOCHJYFZSA-N 494.523 3.812 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 9313050 GSUZVZBVUZUVNY-IYGWJSLMSA-N 464.562 3.782 30 40 JHEB CCCn1c(CCC(=O)Nc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9376754 GXTIOYPGWXLPAW-UHFFFAOYSA-N 465.579 3.674 30 40 JHEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@H](C)c1ccccc1Br 12783344 LZSQVKIDHSXLEI-CMJOXMDJSA-N 468.351 3.791 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 32604109 MSARAJFIFOWOQI-UHFFFAOYSA-N 454.552 3.812 30 40 JHEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1=O 100530568 CPKUPFJWTAHYKW-NHFJDJAPSA-N 461.934 3.829 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1C 101164084 VEVULMGJGSMAJY-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101307436 OSVSZCXVCDXOKE-FYSZDROOSA-N 464.996 3.583 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br 408981245 AIAATCURETVRFV-ATVHPVEESA-N 453.292 3.690 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N 408985507 MMVGOKKSOCTUCT-CXUHLZMHSA-N 484.306 3.643 30 40 JHEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409364914 NWOVBAGZOUPHTJ-LLVKDONJSA-N 494.729 3.731 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)Nc1ccccc1 409405855 IIVXPXRKBZGPEC-AMIJONBRSA-N 452.514 3.729 30 40 JHEB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCC#N)nnc12 575616425 PNJZZGWSIAKRLF-UHFFFAOYSA-N 452.584 3.768 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)OC)cc3)C(=O)N2C)cc1 2826389 IPYBUDIUDSFYIM-RMUFZPDGSA-N 454.504 3.649 30 40 JHEB COCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O 3646410 GWXXTEFWRYKTNH-NRFANRHFSA-N 465.509 3.891 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 8738655 NGYUYYNQVGQLNL-NRFANRHFSA-N 478.457 3.570 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1 8826932 HVSWSYXJSFSQEO-RUZDIDTESA-N 488.588 3.677 30 40 JHEB CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O)C(c1ccccc1)c1ccccc1 12998273 JSVRMKZCSCEEOY-HHHXNRCGSA-N 452.514 3.573 30 40 JHEB Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)s1 13347322 APPVICHQNOEGNE-UHFFFAOYSA-N 498.055 3.823 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCCSCC(=O)OCC)c(OC)c2)SC1=S 13943205 HNNPBRVNTZBRSD-ATVHPVEESA-N 453.607 3.758 30 40 JHEB COc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)[C@@H](c3ccco3)C2)cc1 22798999 BIOGAYKFROJQTH-AREMUKBSSA-N 483.572 3.655 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)[C@@H](O)/C1=N\c1ccc(Cl)cc1 66341570 IFAIVRQPMKMSRK-HVHFEHLCSA-N 458.898 3.537 30 40 JHEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 101311749 FGFJQBSRVKZQBH-GWCPYMDTSA-N 472.432 3.736 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225925186 WYATVDVUEOHMBM-BGYRXZFFSA-N 465.671 3.758 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 408726799 CJFVOCOBPCSBCK-NFJKTXFASA-N 458.857 3.998 30 40 JHEB O=C(O)c1ccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1 409407724 NXKIRLGJUHKUQH-CPLUKWAASA-N 495.875 3.666 30 40 JHEB O=C(Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21)Nc1cccc(F)c1 409408054 OUFUKHNXHWGYHM-FLBGIQCYSA-N 456.477 3.560 30 40 JHEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 2443075 WTWXCFGCAGPABW-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(C#N)cc2)C1 4237218 VIQOPYMXHDRRHT-NZQKXSOJSA-N 452.558 3.708 30 40 JHEB biogenic,in-vitro C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8857695 MXXZQJDCHKWAJQ-VWLOTQADSA-N 476.573 3.860 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9185116 BTGMOAVXPNZAFH-BGABXYSRSA-N 469.545 3.614 30 40 JHEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1 12900970 FXMJLGJRRAYRID-QFQXNSOFSA-N 452.551 3.583 30 40 JHEB COc1ccc(-c2nc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1OC 16172265 YAAMVYZNZYKHDQ-HXUWFJFHSA-N 466.538 3.989 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 20324936 BDRANKDWFAMYPH-VWLOTQADSA-N 493.604 3.834 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32505153 KCAAEVPAGIMOND-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB CCOc1cc(OCC)c(C(=O)c2ccccc2)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O 33405481 YCDOGVFEGPGIAI-UHFFFAOYSA-N 457.486 3.600 30 40 JHEB C/C=C/C=C/C(=O)[C@@H]1[C@@H]([C@]2(C)OC(=O)C(C)=C2O)[C@H]2/C(=C(O)\C=C\C=C\C)C(=O)[C@]1(C)C(=O)[C@@]2(C)O 100060291 POOKHYNGUAZJAE-WRIRPWNCSA-N 496.556 3.551 30 40 JHEB biogenic,in-vitro O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]46 100995009 CXHIOPALQZANEL-IHTXBRMTSA-N 482.540 3.751 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl 101163973 QPAWNUAWNWINKT-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102891839 MWGVPGJFCQLZGJ-SBXHHDGASA-N 482.577 3.866 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408569742 XNRNIGTUXKWXOF-JYRDAUFZSA-N 488.338 3.591 30 40 JHEB COCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccc(OC)cc1 408932942 FWFCMJBHDHXHDN-YKQZMZHDSA-N 458.536 3.971 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nnc1-c1ccccc1 9189688 FBHROPQEROIQEB-UHFFFAOYSA-N 476.606 3.530 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10332796 QOHLYZRJYAWBIQ-UHFFFAOYSA-N 481.549 3.960 30 40 JHEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)n1c(CS(C)(=O)=O)nc2ccccc21 12548342 FNFOKYHTPJPWHF-AWEZNQCLSA-N 456.593 3.983 30 40 JHEB O=C(CN1CC=C(c2ccccc2)CC1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 15497046 WFKBUEWDVVIMPR-UHFFFAOYSA-N 466.607 3.665 30 40 JHEB CCOC(=O)N1C/C(=C/c2ccc(C(=O)OC)cc2)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)C1 16407438 OGSYNAYZFCVZNA-VOKWCDJLSA-N 463.486 3.768 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 20229879 JKEGYTVBJHDOJL-QHCPKHFHSA-N 464.562 3.895 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 20411596 RNIKNWMWTTVFBD-JOCHJYFZSA-N 480.517 3.599 30 40 JHEB biogenic C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1 40024636 YCNKMHBGVCQMRL-XMMPIXPASA-N 487.581 3.650 30 40 JHEB CCCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 44682040 RNPDUXVFGTULLP-XPWALMASSA-N 475.630 3.732 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl 102856639 JLYXOFGJCAQXLF-JBCNATCCSA-N 458.942 3.731 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OCC 408781331 BOQLEYQEGUXZOK-KGENOOAVSA-N 492.528 3.731 30 40 JHEB Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)cc1 408846720 RQFCDVJGRDISLW-HYARGMPZSA-N 460.559 3.700 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409408909 ZVFZLAUARMHHBV-SNHGZMDHSA-N 480.904 3.767 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC 12412699 GLMGWTMDSGCDBR-LICLKQGHSA-N 469.291 3.974 30 40 JHEB Cc1ccc(C)c(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 13129152 CVJDNWTYQRFGED-ANZZGNCFSA-N 461.609 3.584 30 40 JHEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O 15304317 FEIKXXBNXGLLGN-VTOVKPRRSA-N 467.478 3.930 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC 20149817 KSVHENXTVFOWGF-QFIPXVFZSA-N 450.491 3.590 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)nnc12 21985216 YFJRMCIGZNKIFL-HNNXBMFYSA-N 451.527 3.509 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 26532897 JDASGDKQYZKHAU-QFIPXVFZSA-N 475.457 3.786 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32507631 BUOLPBFYOLHSSY-UURQHJBYSA-N 465.822 3.750 30 40 JHEB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC1=CC(=O)n2c(nc3ccccc32)[C@@H]1C#N 62413598 AJNNHPDKSHZVAB-QGZVFWFLSA-N 469.423 3.693 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C 104184624 MCXRJJGPTSGPAN-GHNGSUTGSA-N 479.514 3.576 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408730319 PNYRZMMICRSODD-WVWKGNOCSA-N 496.430 3.653 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC 408740539 LJHKFHYRSYFQHZ-MHWRWJLKSA-N 487.306 3.698 30 40 JHEB N#Cc1ccccc1COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409408357 PXOQOORVEHEAJT-LATRNWQMSA-N 476.876 3.840 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1 2413547 PQOFNJJQIVJILO-MZJWZYIUSA-N 456.531 3.894 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2 4767592 GMJARVMPYSEEPE-CHVDNLQBSA-N 489.524 3.772 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 9302013 ZVJJRNZFSZWCOX-IUKMQXEJSA-N 488.588 3.953 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)nc1 9635493 JBPOHDLORZNGAO-NLRVBDNBSA-N 481.626 3.652 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC 20569517 KDURLVCWLAKEBY-BKAZIGDYSA-N 483.561 3.803 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)n(C[C@H]2CCCO2)c1C 96923352 QAWUBTYHRAZZIR-HXUWFJFHSA-N 492.649 3.522 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310334 JORZPLMWCMCUDR-QPBJCBRQSA-N 458.605 3.710 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1cc2ccccc2o1 102878727 LCJLZLMYTGGQOI-MOBKVPTQSA-N 466.921 3.840 30 40 JHEB CN(C)c1ccc(/C=N\CCCN2CCN(CCC/N=C\c3ccc(N(C)C)cc3)CC2)cc1 104197535 GSRZIKRSUVMNAQ-HONQWNAWSA-N 462.686 3.754 30 40 JHEB CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118918457 IJGRNPPRKDQZNS-TZWOPODGSA-N 461.599 3.517 30 40 JHEB CC(C)OC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409349794 UUZJXXNJWJDKGG-UHFFFAOYSA-N 494.729 3.731 30 40 JHEB CCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 604403995 HRNUEANMXBWKCY-XMMPIXPASA-N 465.550 3.905 30 40 JHEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1 1531339501 RIMSYNWVAIGRGP-GHONEHJGSA-N 458.312 3.846 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc(C)c(C)c2c1=O 2619516 HCPBMRTVWRAJAT-UHFFFAOYSA-N 474.633 3.641 30 40 JHEB CC1=C(C(=O)N2CCCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 3099866 IGVZPYVJDJJNDI-QFIPXVFZSA-N 467.522 3.940 30 40 JHEB C=C1CC[C@H]2[C@@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O 8385174 PUIQSQQJZQROJF-MUHSDSMMSA-N 476.566 3.675 30 40 JHEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)c1 8951715 JYRKXBNXBRIRMP-HVXMNXMMSA-N 457.580 3.719 30 40 JHEB COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc3C2=O)c1 12889003 UZPDFYPJJPCRAZ-ITIZVALFSA-N 489.480 3.641 30 40 JHEB biogenic C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccco2)cc1 20159693 BCEMYPSZKNLRAD-LPYMAVHISA-N 462.325 3.997 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32507595 XLPYQIRQVGTINZ-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cc2)[C@@H](C(=O)OCc2ccc(C#N)cc2)C1 79439168 MRRJWAYCIZRLDT-HSZRJFAPSA-N 460.534 3.595 30 40 JHEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc([N+](=O)[O-])c1O 101633332 WTVXIJJHMBNUMZ-CUNLUVCHSA-N 473.507 3.958 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1 102549840 JZLBQCMKTHJPQD-ZHHPLPSFSA-N 467.518 3.705 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102862076 OLLLUULVJYYPKA-AYWGPLOBSA-N 470.541 3.997 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C 102929144 KJQVKIWGLARBLW-OBVHCKHUSA-N 487.984 3.835 30 40 JHEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OCC)cc1 6155985 APWCQYHXHRJKKH-JTHBVZDNSA-N 457.548 3.776 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9222965 SGCWJNWKPBPFJK-BYNJWEBRSA-N 455.518 3.851 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC 9339562 HWJPPBIYBOJKGJ-YDJIHCHBSA-N 487.622 3.931 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 11913786 HLAJWIZSXPEGPG-JTSKRJEESA-N 487.549 3.626 30 40 JHEB C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(F)cc1F 13068917 IFLCBNLWIFDCER-OAHLLOKOSA-N 464.538 3.505 30 40 JHEB N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 13149034 XJTYOJBEZCWXNE-UHFFFAOYSA-N 465.421 3.901 30 40 JHEB COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1 13661490 BAPDGXJHYCMEFD-BWORXHKJSA-N 495.342 3.890 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1 20569540 VBHRPQVUOXZALY-FSJXIACGSA-N 453.535 3.794 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCOC)ccc1O 102490294 YWFULPXNCABRPT-MOBKVPTQSA-N 455.507 3.566 30 40 JHEB C#CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 197669392 SPWBIJXEVBTQHH-YBEGLDIGSA-N 490.176 3.994 30 40 JHEB COc1cccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 226058888 SXYVWCGFVVHENJ-UHFFFAOYSA-N 465.531 3.718 30 40 JHEB COC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409097670 NTKRFNUAOJBURT-HCGXMYGOSA-N 462.222 3.869 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C 1481188 BLJDDWYCSKVISM-KRWDZBQOSA-N 468.487 3.931 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4762199 MOVVIJGIZDVNGR-HNKPZJSLSA-N 485.577 3.667 30 40 JHEB COc1ccccc1[C@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCCN1CCOCC1 9177743 NPXPOZZPCMPXEN-NXLSWJSLSA-N 476.529 3.585 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC(C)C 9431958 BGAKCQUCZLKOFL-HHHXNRCGSA-N 458.514 3.840 30 40 JHEB CCNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1 12469949 IFZXQCMJCNKBAP-UOODYVSWSA-N 459.543 3.543 30 40 JHEB CCOc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)N(C)C 13060748 CVBPVFVYSGVXGN-BJMVGYQFSA-N 472.969 3.938 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC 13362984 AGIGZOOJIUEXTL-JYRVWZFOSA-N 458.355 3.698 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1 19858226 XPYGHKKHRUEJIE-YDFBLROQSA-N 497.569 3.699 30 40 JHEB N#Cc1ccc(N2CCC(C(=O)OCc3nc(N)c4c5c(sc4n3)CCCCC5)CC2)nc1 22226260 FAAOFZBWFDMRKO-UHFFFAOYSA-N 462.579 3.769 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1C 25152418 YFCJBULAGUTXQL-UHFFFAOYSA-N 461.562 3.916 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)c1 32506409 UQQWZYSMGWDJAG-GAMBYUGMSA-N 468.522 3.858 30 40 JHEB Cc1nn(CCO)c(C)c1/C=C1\CC(C#N)(c2ccccc2)C/C(=C\c2c(C)nn(CCO)c2C)C1=O 96133903 KDABCOGTKCNCNL-OZEVPFDHSA-N 499.615 3.589 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl 102538247 YEIFFSBFMQLKTD-JBCNATCCSA-N 488.968 3.739 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1 102878328 ZRDTZFIOSJWMAH-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cccc(OCC)c2O)C1=O 409054109 RKDAOQZNSLJQBG-AQTBWJFISA-N 453.516 3.961 30 40 JHEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc(Br)cc1OC 409207795 ACCKSJFKFCMCJE-MHWRWJLKSA-N 482.352 3.849 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC 409278307 CUVVYNCKTHHKQX-ZDUSSCGKSA-N 488.338 3.689 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409297626 UKLWDQOHUNXUQT-CYBMUJFWSA-N 458.312 3.680 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 409347174 MMWSLISZDMXLRA-UHFFFAOYSA-N 465.579 3.832 30 40 JHEB O=C(CCN(/N=C/c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 3642121 WDIWLCVKDDOCRR-PCLIKHOPSA-N 472.998 3.964 30 40 JHEB C=CCN(Cc1ccc(Br)s1)C(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1 13007898 MTUAMYALWAPAPH-UHFFFAOYSA-N 482.352 3.677 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 13685136 BYCUNBGGUCMIRF-NRFANRHFSA-N 453.445 3.839 30 40 JHEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1C 17844034 HQDYLDYLSUZJJI-UHFFFAOYSA-N 488.613 3.934 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 19827623 VSDVYHFDWQRUDM-IBGZPJMESA-N 450.329 3.997 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 34771666 RRTKZAQCWCZBMI-VOZBZGINSA-N 451.441 3.882 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 59767856 DGYSDXLCLKPUBR-IAGWMDFASA-N 486.605 3.870 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 102886389 VEVVEGLWOJEMMF-AYWGPLOBSA-N 469.534 3.894 30 40 JHEB CC(C)c1ccc(-n2c(=O)/c(=C/c3cccc(Cl)c3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1 105752179 BNJMOHNBGHHYCB-QSOFFMSNSA-N 478.017 3.801 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)s1 225046821 KNPXTYSOPGJBAU-UHFFFAOYSA-N 486.950 3.893 30 40 JHEB CCN(CC)c1ccc(/C=N\NC(N)=S)c(OCc2ccc(I)cc2)c1 409067358 XTQRHBQEFHWEAK-UUYOSTAYSA-N 482.391 3.884 30 40 JHEB COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1 3506852 LDIZSHZGCBFZBI-UHFFFAOYSA-N 450.516 3.745 30 40 JHEB O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 8451323 MOBGCBSDYHYECI-WGOQTCKBSA-N 485.504 3.856 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F 8893286 QJLGLHXGWRIWDL-OAQYLSRUSA-N 450.514 3.620 30 40 JHEB CC[C@@]1(C)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)C1=O 8921896 RGNWZWPOLKNAPQ-JRCVBZDQSA-N 455.474 3.700 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccccc4)n(CCCOC(C)C)c3nc12 9222370 FFUMNYHWWVIJCW-LBTJDMNBSA-N 481.556 3.785 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20280708 GNNVUUZHUQVMCX-JOCHJYFZSA-N 456.539 3.997 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26459190 BLERJZQVGNCVEI-NRFANRHFSA-N 465.433 3.992 30 40 JHEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1(c2cccc(Br)c2)CCOCC1 48368434 ZCFCSCQZLGWTIC-UHFFFAOYSA-N 482.382 3.735 30 40 JHEB CC1(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C/C1=O 73116347 OAVCWCVIFBSXIA-GYNZSHGWSA-N 480.557 3.984 30 40 JHEB COC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1 100822306 CZWGKVFRCWQJNN-QYQHSDTDSA-N 476.510 3.852 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 102369024 QXARCESQXYSPBT-SBXHHDGASA-N 464.562 3.618 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12 408625347 XQQBNSNCDRBNDL-LQDNNDEMSA-N 458.857 3.998 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC 408951687 MIIQIWZACSRMDR-WOJGMQOQSA-N 464.474 3.608 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1 409405860 IKIBLHLOFLRMOR-BYIOMEFUSA-N 453.498 3.837 30 40 JHEB N#C/C(C(=O)Nc1cc(Cl)cc(Cl)c1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 6148145 PNZXQIMWOCLXPY-FCKAOKPRSA-N 493.375 3.743 30 40 JHEB O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 8817665 YCVHZAIYSFKPGW-GROYHEBESA-N 464.699 3.999 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)[nH]2)n(C[C@H]2CCCO2)c1C 9257482 XKQVSVNZBMCLMW-OAHLLOKOSA-N 454.531 3.811 30 40 JHEB N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1 9562248 OBPFPRVTXFZMBD-UHFFFAOYSA-N 468.101 3.644 30 40 JHEB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc(C#N)cc1 9579197 MRAAVFRTLCWFRR-OAHLLOKOSA-N 470.576 3.993 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1 9780824 BMMBWNUNLOOXSS-HXUWFJFHSA-N 494.642 3.975 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 9846469 QTOIMRVLPXJRQB-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 11614273 QMKZCWIQVHSOGF-PQZXLFSKSA-N 494.642 3.580 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1 12622151 UYLVBBXTWWMATA-VCGVYRDQSA-N 470.507 3.758 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)c(OC)c1 13691960 LSEJZTNOZXDBLJ-LJQANCHMSA-N 451.504 3.955 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198173 MPWYUONVUQWLPO-IQMFZBJNSA-N 462.506 3.728 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33616765 HFSAERGGGLQCEA-SFHVURJKSA-N 486.623 3.787 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC 33834443 JSMSICUBZAPARJ-RFVSGWPVSA-N 473.591 3.605 30 40 JHEB Fc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 59418367 OPNBLWXEMKVDHH-MTDXEUNCSA-N 491.571 3.863 30 40 JHEB Cc1ccccc1Cn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C 96306596 QGNCFMCIVXIVSM-MUFRIFMGSA-N 494.555 3.805 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 101302531 JAMJJZGHDLQCAN-UETBGBBNSA-N 458.605 3.663 30 40 JHEB CC(C)CNC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCC(C)C)C(F)(F)F 102055333 JXYSTQJBVWUNTR-GFCCVEGCSA-N 466.316 3.639 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 102871075 VPDGYCUNUPIOLH-NXLSWJSLSA-N 482.577 3.953 30 40 JHEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409067901 RIOAJBSKQYLHME-UHFFFAOYSA-N 474.531 3.619 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OCC(=O)O 409070591 ZYSSUVUBBQDLPG-LFIBNONCSA-N 484.892 3.597 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 409135553 RCASPVBOGKXWGF-WQRHYEAKSA-N 479.967 3.845 30 40 JHEB CCCOc1c(I)cc(/C=N/N2C(=O)CSC2=S)cc1OCC 409339498 JDKUJQQOMYEPKF-CAOOACKPSA-N 464.350 3.673 30 40 JHEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O 1410063 WSAAKZNYLBGFSX-UHFFFAOYSA-N 462.527 3.701 30 40 JHEB COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccccc1 8722255 FRCMJXZARBAZHJ-LPCFMYKTSA-N 470.547 3.888 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 8837229 RAWUASHXTSTKHN-HFEWCJDKSA-N 485.556 3.711 30 40 JHEB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1 9123895 IVZPGHIRUAOWJM-PUGIJZQRSA-N 473.554 3.682 30 40 JHEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 9464701 NYHPVRHNAIQLPX-XMMPIXPASA-N 471.513 3.697 30 40 JHEB Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O 20030272 KKXOJXOUBHQKGU-BDMFQALQSA-N 478.618 3.902 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC 102558288 RHWLAMBDBRBRSN-MOBKVPTQSA-N 455.507 3.559 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1 260737202 KHPGGKXNVQVANJ-SFHVURJKSA-N 453.564 3.680 30 40 JHEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 408534648 TZRVGEXJLVZOHU-JWGURIENSA-N 479.558 3.763 30 40 JHEB CCOc1cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc([N+](=O)[O-])c1O 408726831 NGMAYCPXMHFLQC-MFKUBSTISA-N 486.492 3.661 30 40 JHEB COc1ccc(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)cc1 408961533 MXCTYXYDCQMJBP-VRXUDNSFSA-N 490.585 3.743 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1 409403171 HBGVMVGYBFRSCT-BIPCEHGGSA-N 468.853 3.585 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(C)cs3)C[C@H]1C)C2=O 604405077 VLSCBDHRHHTZKY-XFNZEKPQSA-N 462.955 3.761 30 40 JHEB biogenic CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1 8856349 QXOUEHXZQRHXFZ-NXLSWJSLSA-N 464.562 3.955 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 8922435 XYLRYSSYEYBVSU-NXLSWJSLSA-N 464.562 3.538 30 40 JHEB N#Cc1c(N)sc2c1CCN(c1nc3ccccc3nc1NS(=O)(=O)c1ccccc1)C2 12548663 DRBQORJRKNLTBR-UHFFFAOYSA-N 462.560 3.509 30 40 JHEB CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 12877353 KUOJQAZLNDYULZ-JQVMIWDQSA-N 487.406 3.735 30 40 JHEB biogenic Cc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 13041535 JPGIZRDFORGMQJ-OVGZCAFISA-N 465.394 3.673 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 20263578 MRQWFPGJZOMUKZ-RUZDIDTESA-N 494.588 3.785 30 40 JHEB N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 23866116 IUNKFYNDNRQOFR-KRWDZBQOSA-N 472.767 3.813 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(c3nccs3)C3CCCCC3)cc2C1=O 32869109 HAOVUDOAPBDVLF-OAHLLOKOSA-N 467.547 3.836 30 40 JHEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O 100275015 XUXQVOBJWOPEQC-AUAXKSBWSA-N 490.556 3.546 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 100446430 HVKBSBDOTRTLKJ-JBCNATCCSA-N 450.447 3.635 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 102512626 HGZFQAGWVOIOGD-BUANBSPESA-N 481.593 3.880 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 102891822 DCAWWKFRPUTZCX-NPJIAGGLSA-N 493.604 3.677 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(O[C@@H](C)CC)cc2Br)C(=O)NC1=S 408903524 ZCHWFFRJOTUORA-IGVUGNCQSA-N 467.385 3.838 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409356328 GGZPCRIRMHNTSH-UHFFFAOYSA-N 496.882 3.803 30 40 JHEB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c3ccccc3n2)o1 9494942 XUDWNXBWCMKHMY-UHFFFAOYSA-N 486.553 3.822 30 40 JHEB S=C(NCCc1ccccc1)N/N=C/c1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1 12599573 CHWWVPQTFDEVJH-CZYCKNNWSA-N 488.686 3.768 30 40 JHEB CCc1ccc(-n2c(=O)/c(=C/c3ccccc3)s/c2=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1 101313151 GYDGXQBJACXMSH-UMBHQZFESA-N 486.618 3.704 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2OC)S[C@H]2CS(=O)(=O)C[C@@H]21 101317202 RBYJROBCVHYKJO-LRWKSNDMSA-N 472.632 3.664 30 40 JHEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1 408536316 QUFYVLSLGHWAEV-CQSZACIVSA-N 465.101 3.813 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCC 409044560 VXRZKNKTCBTGBR-XGDXUXLSSA-N 459.340 3.634 30 40 JHEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409085082 YSDFTAISMHSLMG-DHDCSXOGSA-N 466.309 3.932 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 409113683 FQYWMQBTVOYBOI-UHFFFAOYSA-N 493.585 3.835 30 40 JHEB COc1ccc(-n2c(C)cc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)c2C)cc1 409214855 VAZLSIHSKDDPOT-VEILYXNESA-N 498.591 3.736 30 40 JHEB CCOc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1 2655296 DTDAIMYWFGWVNT-DEOSSOPVSA-N 450.564 3.931 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c2C#N)C1 9254425 VJJVCXFJGPYKNG-CQSZACIVSA-N 468.604 3.544 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S 9972064 IPICNEACZIZBBF-MMMBSIAWSA-N 454.621 3.872 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 13123055 DTHRCRINDDAFTM-HSZRJFAPSA-N 477.469 3.847 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 17887287 ORZCSGVZPMCBKW-RUZDIDTESA-N 494.588 3.783 30 40 JHEB C=CCc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc(OC)c1OC 18233423 CIBQIXCRVJZOHE-UHFFFAOYSA-N 450.491 3.903 30 40 JHEB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)Nc1cccc(C#N)c1 22468984 OSEDANVRIIEJDS-OAHLLOKOSA-N 467.478 3.682 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 32634647 GUSUGGUXLGEKGV-XFPTVMCVSA-N 468.522 3.940 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 33294065 QWZQLTJNELHWFG-QVAAVVQOSA-N 456.520 3.880 30 40 JHEB COc1ccccc1/C=N/N(CCOC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21 59488046 HLVSZUUSUYJIEP-WGOQTCKBSA-N 497.960 3.991 30 40 JHEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 97953932 YANFMUZRSZAORN-UHFFFAOYSA-N 480.594 3.504 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C 102175634 KCYNNDKDKZFJDM-IUKMQXEJSA-N 493.604 3.569 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 223000278 JHUQKXBOTHCZAZ-VIFPVBQESA-N 467.425 3.916 30 40 JHEB CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCc1ccccc1 408729609 HHXCHPPINZJIHD-DICXZTSXSA-N 451.502 3.876 30 40 JHEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccc([N+](=O)[O-])cc4)n3)c2C#N)C1 6075267 OGBIILJLOAPPII-AWEZNQCLSA-N 465.539 3.971 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 8415666 XQOAPPQSJLUJBM-ZTCOLXNVSA-N 490.556 3.804 30 40 JHEB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 8722213 SUOWHQBHZQLTAY-RGVLZGJSSA-N 452.488 3.745 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)o2)c1 9126406 JEYFJAQSFDSYGU-HNNXBMFYSA-N 485.591 3.758 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 9177586 PNBFFWTXXAXDPS-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB CN(C)c1ccc(C(=NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 9373633 GYWDSRFOXKXFDZ-UHFFFAOYSA-N 478.618 3.747 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1 11913806 NWQSEGWNJIEKEZ-UGKGYDQZSA-N 487.549 3.626 30 40 JHEB C[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12634779 YFXNSCCZGFELPK-VXGBXAGGSA-N 489.566 3.827 30 40 JHEB C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nc2c(s1)CCCC2 15968848 UAGTVRMJMSSHLW-UHFFFAOYSA-N 463.600 3.781 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC 18196957 STGUKZHQWMVHLN-XOBRGWDASA-N 462.462 3.999 30 40 JHEB CC(C)Cc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c2c1COC(C)(C)C2 19418283 TXRUECUQLYVSBR-UHFFFAOYSA-N 477.565 3.874 30 40 JHEB COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc(Cl)cc3)o2)n1 22708701 OVFXPYGJSFQLHK-RMORIDSASA-N 472.914 3.719 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)s1 25887784 VXVCTSDUDHRACB-HNNXBMFYSA-N 452.627 3.533 30 40 JHEB C=C(C)CN1CCN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC1 28051482 WPOSSEKCPJFUNX-UHFFFAOYSA-N 470.161 3.652 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507704 XADSKKNWLGXNBF-PFXHXHRVSA-N 464.996 3.501 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409346261 LVOTZPPYBAOHQY-INIZCTEOSA-N 479.562 3.693 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 409405156 GSSHRNJEAVIULR-LATRNWQMSA-N 451.866 3.968 30 40 JHEB COC(=O)COc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531163033 HNUVGDXRZHVHOA-MSXFZWOLSA-N 472.339 3.891 30 40 JHEB CCOC(=O)Cc1csc(/N=C(\O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1 1470942 PVHWUCFORPMDPW-MRXNPFEDSA-N 451.810 3.725 30 40 JHEB COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1 2944722 RLNBIGAEKRNXSV-UHFFFAOYSA-N 456.502 3.874 30 40 JHEB Cc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1 8773107 QTVOOJVFMCBOBI-PUGIJZQRSA-N 457.555 3.982 30 40 JHEB aggregator C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1 8988545 BMDHUSOJRHGFTD-UHFFFAOYSA-N 455.971 3.974 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(CN4CCCC4)cc3)nnc12 9469820 FUADJBMCFSYLPW-UHFFFAOYSA-N 474.590 3.557 30 40 JHEB CNC(=O)C[C@H]1S/C(=N\c2ccc(C)c(Cl)c2)N(CCc2ccc(OC)c(OC)c2)C1=O 12786158 INHSYPMZEZLHMP-HZYJKNPPSA-N 475.998 3.976 30 40 JHEB N#Cc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1 15865237 WOGZMQUFIMJOIQ-UHFFFAOYSA-N 468.897 3.746 30 40 JHEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 20228238 VVIBSQAUGGCZGS-QHCPKHFHSA-N 450.535 3.721 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)cc1 32505142 HQZKQQHAUAXYIF-PKBLUPHSSA-N 485.414 3.846 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102508385 ATHMHWHCEUSLMS-MOBKVPTQSA-N 465.481 3.551 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C)o1 102927897 DEGOOFGVUJGEJF-IAMBOQNYSA-N 450.539 3.698 30 40 JHEB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1 226079263 XUMGRZVEQJHZIK-UHFFFAOYSA-N 463.559 3.899 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(O)c(C(=O)O)c3)C[C@H]1C)C2=O 604405561 QJPOADWIJPUQLW-WYVULQQZSA-N 473.865 3.680 30 40 JHEB biogenic C[C@@H](Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531385391 WVEUPAGKVQWHQC-PVLQNKMRSA-N 458.430 3.706 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O 8853512 SFLXZAPPMTUXAE-VULFUBBASA-N 495.515 3.663 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 9170748 XQMGFSJEASRBES-GWZPGNJDSA-N 454.621 3.872 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C 9308703 UIAOBGXOOWAAHZ-QHCPKHFHSA-N 490.560 3.982 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(Cc4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1OC 9486579 HQGACMKQRWURAF-UHFFFAOYSA-N 497.573 3.565 30 40 JHEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1 9504547 SWWTWBCYKBJERE-UHFFFAOYSA-N 451.571 3.635 30 40 JHEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 12412981 BIAIUIVLHQMJOU-AYSMAOOMSA-N 455.532 3.559 30 40 JHEB COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1OC 13146040 BYRGUMUJINHYPQ-KRWDZBQOSA-N 471.560 3.568 30 40 JHEB N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 32095763 ALMAPBNTAWPSNF-VWLOTQADSA-N 467.529 3.961 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1 32504997 MMNJTPKEJQNKER-SCQYRGFBSA-N 479.421 3.602 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 33445570 DBYAXEKTQASOKY-UHFFFAOYSA-N 485.997 3.829 30 40 JHEB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 96797849 WOLSJZNYBSTLIU-AWEZNQCLSA-N 475.427 3.854 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC(=O)O 100215582 DXGBYWRSUJBUJJ-IBGZPJMESA-N 484.302 3.654 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 102882720 WQAMNLOEXFZXOB-ZHHPLPSFSA-N 484.980 3.883 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 102891827 DCAWWKFRPUTZCX-IUKMQXEJSA-N 493.604 3.677 30 40 JHEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 102962257 UQPPVOMERWAGII-QBZXNNKQSA-N 454.508 3.734 30 40 JHEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1 408727592 QRFDRJOMROMKCA-BUVRLJJBSA-N 462.514 3.995 30 40 JHEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 409098028 JWKMSZQTHNRSTL-YDZHTSKRSA-N 496.523 3.986 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC 409278306 CUVVYNCKTHHKQX-CYBMUJFWSA-N 488.338 3.689 30 40 JHEB C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1 2650009 VUNFIVSYZFHOJM-UHFFFAOYSA-N 474.590 3.968 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1 3338319 BIDPUCXQUUEVPO-UHFFFAOYSA-N 459.502 3.719 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(C)c(C)c2c1=O 12592732 JRFZGCCEIHMXJA-UHFFFAOYSA-N 470.620 3.828 30 40 JHEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl 16249331 NVUIGNAWBDDMKQ-OCHFTUDZSA-N 496.406 3.771 30 40 JHEB Cc1cc(C)nc(N/C(=N\C(=O)CSc2ncccn2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18240858 NDKHYNGWLSRKQZ-UHFFFAOYSA-N 495.012 3.937 30 40 JHEB C=CCn1c(SCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)nnc1[C@H]1COc2ccccc2O1 24924687 GWLIDANVDYHJOC-KSFYIVLOSA-N 496.589 3.963 30 40 JHEB Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101309924 HFBQYFODMAIOCS-GGKZWNHUSA-N 464.996 3.637 30 40 JHEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccnc3)cc2)c1 102693858 VNTWPZSSELJZIE-NPJIAGGLSA-N 471.557 3.952 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccccc2)nc1C 102713493 QFOWTYCEDQBMBY-GHNGSUTGSA-N 464.499 3.873 30 40 JHEB C[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCO)NCCOc1ccccc1OCC(F)(F)F 114025921 BJOFTYXQHZTKMG-GOSISDBHSA-N 477.527 3.844 30 40 JHEB in-vitro C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408569406 WQALNHLZUWPFOL-BWKHYTDRSA-N 482.334 3.516 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O 409353651 PBZBUKXAGBIGSN-ODLFYWEKSA-N 454.460 3.957 30 40 JHEB C[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)c2ccccc2C1=O 1248807 LACLIMROGGPSMX-HNNXBMFYSA-N 451.434 3.739 30 40 JHEB N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O 2479232 QFEPDBGWDNBGQW-UHFFFAOYSA-N 458.495 3.552 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C 9008386 RKMDYLVGAFKVPA-HSZRJFAPSA-N 489.528 3.990 30 40 JHEB C=CCOc1c(I)cc(/C=C/C(=O)O)cc1I 9295838 RTGSYADCPZFCSJ-ONEGZZNKSA-N 456.017 3.558 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328909 NCNJVAOHIMZGQG-CABCVRRESA-N 497.552 3.942 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C 9345860 NZJFRGBIDRWXGK-SVOCCOSCSA-N 451.551 3.658 30 40 JHEB COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3Cl)S2)cc1OC 9851586 BAUVSBKNZVABGG-LVGSUZFTSA-N 481.361 3.961 30 40 JHEB C=CCN1C(=O)N[C@@H](c2cc(Br)ccc2OC)C(C(=O)Nc2cc(C)on2)=C1C 10354322 LMMICZAGVBXZKK-SFHVURJKSA-N 461.316 3.919 30 40 JHEB C=CC(C)(C)c1[nH]cnc1/C=C1/NC(=O)[C@@H]2C[C@]3(C(C)(C)C=C)c4ccccc4N[C@H]3N2C1=O 14687915 YOEIOWQHMDDCDD-HEFFKJTESA-N 457.578 3.847 30 40 JHEB biogenic,in-vitro O=[N+]([O-])c1cc(/C=N\N2CCN(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)ccc1Cl 17422606 BUMHDHHMVGTQLX-ZCJKAFFOSA-N 451.270 3.795 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20230865 FONYHMJQTDYRHC-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639318 MATXSYJZUZNNBE-MHXCMXBESA-N 465.822 3.750 30 40 JHEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 59427907 KHHJZTNYTYMPKU-FVIVVMBBSA-N 474.582 3.672 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C 102715726 GPNZDPCHFQLSND-GROYHEBESA-N 468.487 3.774 30 40 JHEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(C)cc1 105436247 WWRPYVDZSMGKQS-VCGVYRDQSA-N 472.523 3.519 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409082010 LOWHKVPLUUMKSZ-DAGODMEQSA-N 487.512 3.960 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409148230 XXCVWCHOJFLEAS-WOJGMQOQSA-N 485.281 3.821 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 409237359 IIFYIUZEZOOPJH-WOJGMQOQSA-N 455.308 3.953 30 40 JHEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(NC(=O)C(C)C)[nH]c3=O)N[C@@H](C)[C@H]2C)c1 8384337 UUZCQQBZJXZSFQ-RBUKOAKNSA-O 483.637 3.862 30 40 JHEB COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3cccc(Cl)c3C)C2)ccc1OCC#N 9130090 XIMUMLHQCWEPJD-QFIPXVFZSA-N 457.870 3.536 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9159783 NVOMPZKOZHEJMG-QHCPKHFHSA-N 469.534 3.963 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9354273 WTRVPERZVWNLNV-MWTRTKDXSA-N 450.535 3.549 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9663997 BOUZGIXZCFFFMM-UHFFFAOYSA-N 475.954 3.572 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 12757648 NUMWDYYAZGVPEX-XMMPIXPASA-N 464.562 3.693 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3nc4ccccc4s3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 15230929 RHZYSYFAGLESBO-QFIPXVFZSA-N 477.586 3.905 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CN(C(C)C)CC5)cc1OC 20327239 AUKHIEKQNRQWBH-KIBLKLHPSA-N 466.567 3.673 30 40 JHEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 24095229 OQYUILHXLRFETA-YWEHKCAJSA-N 456.542 3.845 30 40 JHEB COc1cc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc(Br)c1O 31854525 UHTSNMULRYEOQS-AFPJDJCSSA-N 463.719 3.868 30 40 JHEB Cc1c(Br)cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 408918935 QTXMCQSFSRYRLL-LFCXMHMLSA-N 464.157 3.907 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 409004531 BLGLKWOQAHONGX-UYRXBGFRSA-N 483.542 3.882 30 40 JHEB COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)c1C#N 409007899 ROACJWDBKKGSGU-VYYCAZPPSA-N 459.506 3.880 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O 409302797 KRWRQQBZNSUPIB-UHFFFAOYSA-N 489.282 3.536 30 40 JHEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409407008 SCQGWSLJFNERIY-INIZCTEOSA-N 472.457 3.794 30 40 JHEB COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccc(O)cc3c2=O)cc1OC 3438254 YSFAHUYZFQOMDS-UHFFFAOYSA-N 488.525 3.711 30 40 JHEB Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1 8954939 JTXKHDHVKXZCIO-OVGZCAFISA-N 465.394 3.673 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1OC 13692766 ZZNHYMAHNDSRAD-GOSISDBHSA-N 455.467 3.786 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20263645 VFIKSNSNCKGIGQ-RUZDIDTESA-N 494.588 3.703 30 40 JHEB N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccccc4OC(F)F)C3)CC2)cc1 30034768 SLKSLEKGSLXFEU-QFIPXVFZSA-N 496.558 3.746 30 40 JHEB CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br 59418337 RACJDPVCPZTKOS-BUVRLJJBSA-N 497.401 3.726 30 40 JHEB CN1C(=O)/C(=C/c2ccc(I)o2)S/C1=N/c1ccc(C(=O)O)cc1 100927257 UDSNWAJOPAABBC-QKQCCSLKSA-N 454.245 3.816 30 40 JHEB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1 408926343 TXDPFUXINZVLLX-MNJKBJKMSA-N 493.610 3.542 30 40 JHEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(OC)cc2)N(CCOC)C1=O 408933692 KDEQDGMHAQCUQN-PSYZWBJOSA-N 470.547 3.888 30 40 JHEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O 409223147 GTGILDRCJKILSW-UHFFFAOYSA-N 466.578 3.875 30 40 JHEB C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304355 JSPAHTRMNTWRHZ-UHFFFAOYSA-N 455.268 3.524 30 40 JHEB O=[N+]([O-])c1cc(/C=N/N2CCN(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)ccc1Cl 1700739 BUMHDHHMVGTQLX-XHQRYOPUSA-N 451.270 3.795 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 8858466 JGPYVDORTWTXHP-HSZRJFAPSA-N 468.525 3.525 30 40 JHEB CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1OCC 23533383 HDTWHTLLWGZJOX-UHFFFAOYSA-N 450.495 3.759 30 40 JHEB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 27105294 UBTCIBMUGDJFAH-AWEZNQCLSA-N 459.428 3.974 30 40 JHEB COC(=O)[C@H](Cc1nc2ccc(Cl)cc2nc1O)/C(=N\O)C(=O)Nc1cccc(Cl)c1C 104291729 NBNCDUOTPUPHKN-NSGGGSHWSA-N 477.304 3.751 30 40 JHEB C=C(C)CN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 3347449 PJGKUMJYDLVIMP-UHFFFAOYSA-N 482.961 3.886 30 40 JHEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1[C@H]1COc2ccccc2O1 8766808 DKDSZYGGCNBTAT-OAQYLSRUSA-N 451.504 3.723 30 40 JHEB CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1 12537992 PVYHZQVGZSMFMZ-OEAKJJBVSA-N 484.490 3.939 30 40 JHEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 97946596 JMWMDGSOKNYGPF-SDXDJHTJSA-N 474.652 3.969 30 40 JHEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1 100184497 KGVCOLBTJYGJPA-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1C 102872608 KOGVPGZODLVKAU-IAMBOQNYSA-N 494.523 3.656 30 40 JHEB COc1c(F)c(F)c(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F 104111028 ZXCPOQSTEVATFL-UHFFFAOYSA-N 458.280 3.910 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 9313305 YKAHKPWCEQQGJL-CRJQIMHWSA-N 477.605 3.840 30 40 JHEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccccc1OC 9386764 GIZAZOZLCSBNLB-UHFFFAOYSA-N 463.563 3.996 30 40 JHEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 10078437 HGTLIOQXGDYNPD-AGODIQTPSA-N 483.615 3.807 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)nc3sccn23)cc1 12523831 IDCIYEAPGCORHO-CIAFOILYSA-N 486.535 3.868 30 40 JHEB N#C[C@H](/C=N\OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1 12957408 HJAQOGCFBKODNR-FXCPVUPCSA-N 483.853 3.851 30 40 JHEB COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)ccc1OCC(=O)O 16915528 QIUHDCJCKAJICW-CXUHLZMHSA-N 463.309 3.813 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(OC)c2O)cc1OC 18197770 JFDPARCZVLHYJW-XCLFUZPHSA-N 463.490 3.805 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 20324688 LLVDAGDUSDBRMV-MZNJEOGPSA-N 492.572 3.717 30 40 JHEB N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)Nc1ccc2c(c1)OCCCO2 24347478 USMNPMWNCWJKSH-UHFFFAOYSA-N 475.530 3.680 30 40 JHEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 32995894 LXBPPUSVRBFUOV-HXUWFJFHSA-N 494.569 3.646 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)n(C2CCCCC2)c1C 35392813 NWDBKQAQRUTCBV-UHFFFAOYSA-N 453.612 3.940 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21 43732367 ABRCIZNUNFFRMD-UJUVCNOISA-N 474.007 3.619 30 40 JHEB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@]2(C#N)C(N)=NC(ON=C3CCCCC3)(ON=C3CCCCC3)[C@@]21C#N 100218827 HSBYADFOPVWUBC-GSDHBNRESA-N 499.575 3.916 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304086 MVGVDPCPWQICOE-QVYPKILJSA-N 485.414 3.669 30 40 JHEB O=C(O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409064279 CXPWWDASZSFTHM-AERZKKPOSA-N 465.169 3.614 30 40 JHEB C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C 958317963 WFMPZQDIRPRCNA-FNLBZYHPSA-N 460.567 3.945 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9373187 OLHKPDUSUPXVKK-SRZZPIQSSA-N 462.871 3.906 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 9373705 YPTXIRBWNLMZCC-NRFANRHFSA-N 498.944 3.779 30 40 JHEB C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2ccc(Cl)cc2c1=O 9729480 XFKFHKNEWONHND-UHFFFAOYSA-N 482.949 3.819 30 40 JHEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 10339278 FAHNGDRSBXSAKT-OPAMFIHVSA-N 458.514 3.688 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 11851613 WPRJSAFCHZZTSM-DVCONVQISA-N 465.984 3.686 30 40 JHEB N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 12377436 PUDVSHCFXDYYCW-UHFFFAOYSA-N 462.509 3.710 30 40 JHEB biogenic,in-vitro C=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@H]1n1cnc2c(=O)nc(N)[nH]c21 100425400 KROVOOOAPHSWCR-BDTNDASRSA-N 457.534 3.621 30 40 JHEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1 101158925 VQTZGMNKFIGIAX-OAQYLSRUSA-N 459.550 3.825 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1 102491528 WCFSPNIGBDMXHP-NXLSWJSLSA-N 474.561 3.563 30 40 JHEB CCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102903682 QCLVBYLHFUHOLQ-SLMZUGIISA-N 470.489 3.587 30 40 JHEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2OC)S1(=O)=O 224572136 HUPRSIRDGXVPJQ-UHFFFAOYSA-N 490.581 3.986 30 40 JHEB COc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)OC(C)C 408601656 LGAQIVBQYHTRIO-GATIEOLUSA-N 455.536 3.558 30 40 JHEB CCOC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CCN(C)C2 8951253 NSEHEEXPVXRLTG-AWQFTUOYSA-N 470.332 3.974 30 40 JHEB C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1 13810641 QXPNXQDMDAUDLO-GXTDRQKGSA-N 477.589 3.945 30 40 JHEB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)CC2)cc1 57317213 UJNXVSNHEOZIAU-UHFFFAOYSA-N 458.493 3.921 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1 58140263 ZYHRJLVWJWXWAU-MRXNPFEDSA-N 458.521 3.725 30 40 JHEB Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)CCn2cnc3ccccc3c2=O)c1C#N 95482158 OBIJNXQEIKZDJJ-UHFFFAOYSA-N 457.515 3.919 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)ccc1O 102432288 YAVLBSIWGCXNDH-MOBKVPTQSA-N 455.507 3.566 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1 102891562 GYHIZZBMLGXSNU-ZHHPLPSFSA-N 482.577 3.866 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)Nc1cccc(F)c1 409409229 UPBMPBSGMNGKGO-BSPFGIBGSA-N 470.504 3.869 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F 9344407 APGDULYFNOTYSF-JOCHJYFZSA-N 493.507 3.538 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 9462879 AKMCMWOQVVXWBU-QFIPXVFZSA-N 465.506 3.942 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 9506947 WYCXEWBVHRTEDU-QFIPXVFZSA-N 480.473 3.800 30 40 JHEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1 9613281 ITQONOIHQXDGAA-OEAKJJBVSA-N 486.506 3.867 30 40 JHEB C=CCN1C(=O)N[C@H](c2cc(Br)ccc2OC)C(C(=O)Nc2cc(C)on2)=C1C 10354321 LMMICZAGVBXZKK-GOSISDBHSA-N 461.316 3.919 30 40 JHEB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n2)cc1OC 12845336 BPTLDRITIXTFOP-UHFFFAOYSA-N 489.472 3.673 30 40 JHEB COc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 13424391 MGCVGBJLIRKMTB-UHFFFAOYSA-N 469.592 3.945 30 40 JHEB COc1ccc(Br)cc1C(=O)CCC(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 21171086 RMUXZUHGRSQRGK-AWEZNQCLSA-N 465.344 3.695 30 40 JHEB COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc(F)c(Cl)c3)o2)n1 22749099 FDNXIRWIJIZFKH-OPVMPGTRSA-N 490.904 3.858 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 102882969 ZNBQGVONRCCRPN-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB COc1ccccc1[C@H]1/C(=C(\O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN(C)C 102933085 QGCAVVMKNHLNLK-NXLSWJSLSA-N 474.561 3.563 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225364877 ARLDNVLXSRRATJ-JTQLQIEISA-N 466.532 3.628 30 40 JHEB O=[N+]([O-])c1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)ccc1Br 408724336 BRFINQBKESLXME-LPYMAVHISA-N 483.330 3.754 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC 408868581 OZIMSGPHRRIEKL-UVTDQMKNSA-N 487.281 3.665 30 40 JHEB Cn1c(=O)nc(O)c2c(C(=O)Nc3ccc(OCc4cccc(C#N)c4)c(F)c3)cc(C3CC3)nc21 524496787 YATSPTXOHJAGCB-UHFFFAOYSA-N 485.475 3.754 30 40 JHEB COc1ccccc1/C=c1\s/c(=C(/C#N)C(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)c1=O 2240589 VJEGTYKXKLNUIQ-WHGIRICVSA-N 487.968 3.703 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1 9233305 FWSTZVJRIKPDRK-OBVHCKHUSA-N 487.984 3.835 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)C)cc2)cc1 9424592 VSNFLHVLZJZBHV-QHCPKHFHSA-N 453.535 3.796 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc(Cl)c(N2CCCC2=O)c1 18085087 NLQHEVCUHYHXLW-UHFFFAOYSA-N 488.997 3.970 30 40 JHEB Cc1ccc(NC(=O)CNc2cccc(C#Cc3cccs3)c2)cc1S(=O)(=O)N1CCOCC1 24978833 UCKLTLNLNMUJDZ-UHFFFAOYSA-N 495.626 3.528 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32639237 YGWRTQYCTHSODQ-XWGOGYMWSA-N 471.387 3.674 30 40 JHEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 96286706 FBZXTCSDQCEXNH-SSKHZTOISA-N 483.659 3.767 30 40 JHEB O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102692562 ARZGTSQPOBQQBX-VUDVCMLOSA-N 466.342 3.602 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C 102928077 QQOXEKNYSTUYHP-GROYHEBESA-N 468.487 3.774 30 40 JHEB COc1cc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc(OC)c1OC 104164930 SSOBZQLESBNXPE-KRWDZBQOSA-N 461.474 3.583 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 408983985 PBZQCYJZENMSPZ-BOPFTXTBSA-N 483.318 3.699 30 40 JHEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)cc1 1269868 OWAIHDSZPJAHFE-VULFUBBASA-N 457.515 3.896 30 40 JHEB CCC(CC)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 1758509 PNBAWHDFCYAVDC-XIAISLTASA-N 460.611 3.769 30 40 JHEB N#Cc1ccc(COC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 3344488 YQYMBXIIDHRINA-QFIPXVFZSA-N 450.491 3.556 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 8834239 ATPUJGJFBRCVNC-XMVGPFMNSA-N 471.604 3.761 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9275325 TWMVTPNDIRDMIG-MOBKVPTQSA-N 470.591 3.681 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1OC 13388860 JLIKGTJFKCARQN-GLEDVZQVSA-N 458.496 3.592 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 26532726 URSADQNVSUJERY-QFIPXVFZSA-N 456.514 3.768 30 40 JHEB CC1CCN(c2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)n2C[C@@H]2CCCO2)CC1 32876393 RVOZQLBSOFKDHD-PXNSSMCTSA-N 454.600 3.684 30 40 JHEB CNC(=O)c1ccc(N2C(=S)N(c3ccc(C(F)(F)F)c(C#N)c3)C(=O)C2(C)C)cc1F 77302001 BWQIAHIDLBLTGG-UHFFFAOYSA-N 464.444 3.992 30 40 JHEB in-vitro C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975638 WWUOGEQGZRGGLG-OVJLLXBISA-N 481.958 3.683 30 40 JHEB C/C(=N\c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)c2ccccc2n(C)c1=O 101161022 PHDHYRHGLRPMIJ-AWQFTUOYSA-N 461.228 3.964 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102694247 ISEXWFLEKFLIGO-JBCNATCCSA-N 480.473 3.644 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1Cl 102925016 UTPHLGLAGNFCOT-JBCNATCCSA-N 458.942 3.731 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC#N 408772337 OGCRDMZMJAEFKK-LDADJPATSA-N 451.866 3.646 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OC 409064085 GCVSXIMFYYKGND-XSFVSMFZSA-N 450.491 3.888 30 40 JHEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403083 GVYPYXYFENGNNI-UHFFFAOYSA-N 472.457 3.796 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 9042477 OVPNSBZURRHBNS-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl 9045860 QBXJWCFMEWQFSE-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(C#N)cc1 9426815 WJTGNWFQGNAXSH-UHFFFAOYSA-N 459.453 3.862 30 40 JHEB C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12537400 DBSXPSWIUHYPCH-CYBMUJFWSA-N 455.506 3.747 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20229282 KMGMIPKFEOTXLK-DEOSSOPVSA-N 464.562 3.776 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1 32505026 NXGCOTZWBCINPG-XFPTVMCVSA-N 484.521 3.558 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32507603 BLSNZVKQCMUMDO-ZKACAFABSA-N 473.378 3.977 30 40 JHEB C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2cc3c(cc2c1=O)OCO3 33279715 YTQLBHJBEDFFNY-UHFFFAOYSA-N 480.502 3.671 30 40 JHEB CC(C)(C)OC(=O)N1CCN(Cc2ccccc2C#N)[C@@H](C(=O)OCc2ccccc2C#N)C1 85340197 QWEBAOMHVVQFND-HSZRJFAPSA-N 460.534 3.595 30 40 JHEB COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O 100822255 KENCPSFMNQKSIO-MEFGMAGPSA-N 464.474 3.983 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 101313564 XTYQQIADFZNYJV-AYWGPLOBSA-N 450.535 3.633 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 102640271 PYBVDEXVMMROFT-FIMCBBJJSA-N 461.493 3.858 30 40 JHEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102767706 PLRXHJNRIGJJLF-WRALFONMSA-N 485.496 3.635 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 102932681 FXVHJHBLNHGXDM-MOBKVPTQSA-N 470.591 3.681 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 108011617 UVXQNJCBINGXHN-UHFFFAOYSA-N 485.997 3.829 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)s1 225667491 ILTCZXKIIHICHR-UHFFFAOYSA-N 476.605 3.659 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408596517 ZWAWMBQZCPXWNT-UDWIEESQSA-N 450.491 3.679 30 40 JHEB C=CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 409023567 GXXIACYLOYJTIJ-KGENOOAVSA-N 461.518 3.828 30 40 JHEB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1Cl 409355723 KJJGDBMLTBZGSR-ZDLGFXPLSA-N 457.895 3.926 30 40 JHEB CCOC(=O)c1nnn(/N=C/c2cccc(F)c2)c1OCC(=O)c1ccc(Br)cc1 1418389 AKIGJYIIAKNPDR-FOKLQQMPSA-N 475.274 3.500 30 40 JHEB COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/C(C)=C/c2ccccc2)OCO3)C1 8919221 HHCDCDHNSZJBEJ-NJESZQPCSA-N 464.538 3.942 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nnc12 9403323 WNLZLEXNSSOFQX-UHFFFAOYSA-N 470.898 3.523 30 40 JHEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)c1 13423979 MOPFUDNRILBZDY-KXQYEYADSA-N 458.515 3.573 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl 13731293 FZUWEENXYPMYOC-WCJNNELISA-N 469.415 3.947 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(OC)cc2OC)cc1OC 18198463 BCTAEWVUZULHHE-SGANQWHYSA-N 492.532 3.737 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1 20219515 GPXOZRMSBVIKEL-QHCPKHFHSA-N 476.577 3.880 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20443809 AMLUTDJTJZQFHD-HJPURHCSSA-N 450.535 3.549 30 40 JHEB CCCCn1/c(=N\C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920117 ORQDEKWEOCJDKQ-FAJYDZGRSA-N 455.518 3.769 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)cc1 408573478 SZIZLMUQDFSVOQ-LCCOKPKOSA-N 454.486 3.705 30 40 JHEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)cc1 408963008 XGDXMWKELBULSR-HAHDFKILSA-N 490.585 3.790 30 40 JHEB COC(=O)c1ccc(Cl)c(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)c1 408997146 LDNAIKMNQYTWOD-GATIEOLUSA-N 459.865 3.598 30 40 JHEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 409031213 JIJWYUNSSNIZRM-XXMKCSCWSA-N 479.561 3.823 30 40 JHEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC 409043384 QMXVDXDKVMYTOA-OVCLIPMQSA-N 456.314 3.622 30 40 JHEB Cc1cc(C)n(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(=O)c1C#N 409412278 DWLDDANILXKMGG-UHFFFAOYSA-N 474.586 3.846 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1OCC(=O)O 1531224096 ZPLVIHIVRCWMLT-KSEXSDGBSA-N 458.312 3.802 30 40 JHEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531383890 CFRRBDOCDCFJNA-WBILBPDKSA-N 472.457 3.794 30 40 JHEB COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 1061767 OQXZAKZEYXMRIW-GMMLXXJASA-N 451.478 3.648 30 40 JHEB C=CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(-c2ccccc2)cs1 3351250 QVCDKWJHLJAREH-UHFFFAOYSA-N 469.588 3.664 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 4041534 QLWLGFBKMVGVCF-XMMPIXPASA-N 462.546 3.552 30 40 JHEB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2)C[C@@H](C)O1 12561216 ITEXILLHVGQCCE-AGDBUHOPSA-N 454.592 3.979 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 13714464 KWSKOKKHZGMNOR-JOCHJYFZSA-N 488.968 3.896 30 40 JHEB COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1CCCC1 20264703 FDCPSIIGRRAQJR-BRJLIKDPSA-N 451.914 3.723 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c(O)c1 20309682 UIIHJWRZVSLAAC-FQEVSTJZSA-N 489.366 3.693 30 40 JHEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(I)c1O 59433791 OFEXCQVJJZZRSX-ODCIPOBUSA-N 481.315 3.538 30 40 JHEB N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCN(Cc2ccccc2)CC1 61926947 KNVNVIYCICVTRP-DEDYPNTBSA-N 491.598 3.863 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1C#N 408571057 NCOQQHMHGFYYCJ-QCFZNSIKSA-N 454.486 3.705 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1I 409015274 BCITZDPBBNPDHO-KBVGCWLLSA-N 487.315 3.844 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 409197131 WRDMZHICWKTLQN-PDGQHHTCSA-N 455.308 3.953 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1OC 409363378 WKIDRYOOAWXBIH-UHFFFAOYSA-N 469.542 3.581 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 720812 WXOVWJKBYQJENF-QHCPKHFHSA-N 477.517 3.665 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1 1822072 NNZZWQFIIKDXEN-LDCGKNLRSA-N 487.625 3.811 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)n2C)c1 3408641 QCGYFYDSEZWVMF-INIZCTEOSA-N 498.634 3.504 30 40 JHEB Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccccc4Cl)s3)c(=O)n2c1 8611518 OSZBQBXKZMGCHM-UHFFFAOYSA-N 492.973 3.976 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 8926703 WTWURCOWZIFSLR-XMMPIXPASA-N 464.562 3.613 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 9179076 HUTQADDRVCTMBG-AYWGPLOBSA-N 450.535 3.633 30 40 JHEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1 12275694 DGPHDSXIGOZMFL-NKFKGCMQSA-N 455.521 3.556 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 19860453 KQNMBDWOMRGVQA-UHFFFAOYSA-N 468.623 3.747 30 40 JHEB aggregator CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 20853115 AKDPQNALCBXHFI-UHFFFAOYSA-N 468.535 3.601 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32635046 ITJWPGNPPJTYCZ-DAYLYLOZSA-N 471.387 3.674 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 33834426 YPFQWSAIHWNSJP-XWRIVVANSA-N 475.969 3.923 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 35867474 FNHQEYMREDRGCH-RTXGADQUSA-N 453.451 3.540 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101313103 SCHHRGAJPZTFIY-VDIKGSQVSA-N 493.448 3.910 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Br)cc2)cc1 102507840 QRMJUYCEHNSSIW-WOOAAIBNSA-N 460.324 3.916 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC 102550422 DJNIMWGVWVRTNA-AYWGPLOBSA-N 469.534 3.807 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102729649 JZBIVTPQHPRHPM-NXLSWJSLSA-N 472.497 3.873 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408564693 DQMABABTLHKSCG-PNDGYVOYSA-N 457.914 3.825 30 40 JHEB COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)N=C3C=CC(=C(C)O)C=C3)cc2)cc1OC 409415978 YFTLZPNHJKCWNV-UHFFFAOYSA-N 482.558 3.764 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN(C)C 9373975 ICKNRVTULLHQFT-QHCPKHFHSA-N 452.551 3.870 30 40 JHEB 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]1CCCCNC1=O 12660859 MCPMIWGRLMMYAQ-IWIWXMQLSA-N 498.664 3.995 30 40 JHEB biogenic C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S 16769670 KFCPYQLYVHJSSK-UHFFFAOYSA-N 453.959 3.994 30 40 JHEB O=S(=O)(O)c1ccc(Cl)c(/N=N/C=N/Nc2cc(S(=O)(=O)O)ccc2Cl)c1 17138821 UDVJGXHVKAWQAX-TYSKPVBCSA-N 453.285 3.626 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(OC)cc2OC)cc1OC 18198465 BCTAEWVUZULHHE-MQNRADLISA-N 492.532 3.737 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 20169198 UMSQTXBRICKMLL-VIZZQPHQSA-N 461.942 3.533 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(Cc2cccc(C)c2)CC1 25052509 YCTFTTGQIKSBON-UHFFFAOYSA-N 495.624 3.927 30 40 JHEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 101311745 FGFJQBSRVKZQBH-VMOXZIDWSA-N 472.432 3.736 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102540308 BWJCFHIJPPYJGU-YDJIHCHBSA-N 495.557 3.803 30 40 JHEB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2cccs2)ccc1OCC#N 102898470 XAZLUXUTSOPIRU-RDPSFJRHSA-N 459.483 3.740 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 137472634 ASZVMJSYURIZMD-KSWFMABOSA-N 470.522 3.858 30 40 JHEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 139778838 JUPRFHROXZWXQS-CQSZACIVSA-N 462.333 3.666 30 40 JHEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 408630449 UTLAEFAGJFZLIQ-UHFFFAOYSA-N 498.532 3.996 30 40 JHEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409086228 GNLRNVPSGVDJGW-UXBLZVDNSA-N 466.094 3.982 30 40 JHEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccc(F)cc1 409346495 OPOXIZFPKSBKTH-UHFFFAOYSA-N 466.856 3.794 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc2c(c1)OCO2 4767589 GMJARVMPYSEEPE-HRCLSFSHSA-N 489.524 3.772 30 40 JHEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9252933 SUVUSOCEDWWMMO-FQEVSTJZSA-N 455.474 3.735 30 40 JHEB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12 12512743 MHLXDUAHRGGRCV-CRICUBBOSA-N 474.590 3.877 30 40 JHEB C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCS3 13002271 IBOFRIZSGQCPFY-UHFFFAOYSA-N 459.618 3.888 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1C1CCCCC1 13029066 PIZFGFQBNMDHIL-UHFFFAOYSA-N 459.641 3.650 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(c4cccc(NC(C)=O)c4)CC3=O)n2)cc1OC 13552926 WYNVMHKAKZBVIL-UHFFFAOYSA-N 450.520 3.502 30 40 JHEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 32604056 BTSXEAYDJFJMLM-UHFFFAOYSA-N 452.536 3.935 30 40 JHEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1ccccc1Br)OCO3 35311927 PCAARBYUDZQWHA-UHFFFAOYSA-N 453.296 3.830 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21 101261951 SMULILOLKTXITO-CKKLSEFCSA-N 474.007 3.743 30 40 JHEB C#CCOc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(I)cc1 408818156 PBUDHWWXNXRHMZ-HYARGMPZSA-N 490.322 3.769 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C(=O)OCC)c2C)C(=O)NC1=S 408901722 AYOXWLKHBUBMTI-GZTJUZNOSA-N 471.604 3.762 30 40 JHEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S1 409245213 PBMPNAVXFYMNQT-NDENLUEZSA-N 471.966 3.778 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1 1422789 UHACTSFCGPUNLY-NDXORKPFSA-N 467.543 3.690 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1 3360081 KNXFZEJYMPSCHT-UHFFFAOYSA-N 453.593 3.901 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9009196 ZXSNQQAIKRUBPL-OSPHWJPCSA-N 462.546 3.715 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 9065507 NBPOZTMHFWBSPD-FQEVSTJZSA-N 473.913 3.787 30 40 JHEB C=CCn1c(SCC(=O)N(CC)CC(=O)NC(C)C)nnc1-c1ccc(Cl)cc1Cl 11149636 DBCUOEILFRWOEI-UHFFFAOYSA-N 470.426 3.903 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl 12468597 AKCHYOKGARVCPQ-HXUWFJFHSA-N 474.941 3.506 30 40 JHEB O=C1CCCC2=C1[C@@H](c1cccs1)N(C(=O)CCC(=O)N1CCOCC1)c1ccccc1N2 21722611 FGFQUQODHJEENU-RUZDIDTESA-N 465.575 3.894 30 40 JHEB CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 100496363 HLQLUCNFMBPXSS-PKOLSWDWSA-N 464.378 3.983 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 102433973 WRKFEMBQVHWTFB-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102488897 PLXSMGYJFGIUGN-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 102873064 NTUSNRMBXVFCQA-MOBKVPTQSA-N 455.507 3.561 30 40 JHEB CCOC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1 408723031 KTLNXOCJIQOJTH-WUIRLBBUSA-N 451.478 3.613 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(Br)cc1 408963728 OTMYEEMGVGKUQM-BPHBXOPHSA-N 460.353 3.937 30 40 JHEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409090693 NKTFXJBXVWQBKV-UDWIEESQSA-N 466.515 3.807 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC#N 409162784 HSWMLZRGYUOERR-ODLFYWEKSA-N 469.544 3.994 30 40 JHEB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N 409193069 HSMWKCZAMXJUAN-CAOOACKPSA-N 456.296 3.821 30 40 JHEB CNCc1cc(C)nc(SC2=NC(C)=C(C(N)=O)[C@H](c3cccc(Cl)c3Cl)N2)c1C#N 409334989 JLWVXLKJLJEGBB-SFHVURJKSA-N 475.405 3.840 30 40 JHEB CC1(C)CC(=NO)CC(C)(C)N1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1440461 XDWFEBYJPTZYKY-OAQYLSRUSA-N 463.534 3.835 30 40 JHEB O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 2662474 YXFYGJWHVLJVCC-UHFFFAOYSA-N 462.553 3.576 30 40 JHEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc12 3455384 GKUDWDBCMAKPDT-RUZDIDTESA-N 474.590 3.797 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 4764271 UEPFSLPRCHOJRL-NZCIYTFRSA-N 483.561 3.803 30 40 JHEB CN(C)CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 6878651 DCGPPJLNPOAXJR-UHFFFAOYSA-N 481.651 3.835 30 40 JHEB CN(C)c1ccc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 8427604 CGRLELWJFIKMDF-JFLMPSFJSA-N 486.502 3.983 30 40 JHEB COc1cccc(/N=C(O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1 8741953 RJVTZHXDQXBISN-RPBGBGCUSA-N 498.520 3.607 30 40 JHEB N#Cc1ccccc1OCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9467994 NFGRMDTZGQAZTK-UHFFFAOYSA-N 479.514 3.538 30 40 JHEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 24846472 DBXZYZRWIZIUJT-UHFFFAOYSA-N 459.337 3.554 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301381 XELPLLAYOKGQOU-VFVLKVLPSA-N 475.611 3.516 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 101307769 JSTCBTFRBBYEPK-ZWTLYLSISA-N 499.839 3.947 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C 101316712 HKSOKVVAWWNSEI-MMSQSHMJSA-N 458.605 3.663 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl 107899168 HUQCVJLHXWJQJW-UHFFFAOYSA-N 473.961 3.960 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 169682495 SUHLTSQBLMHNBG-GKFVASFXSA-N 461.474 3.714 30 40 JHEB O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 217456401 LNZBLWBXBJLXEL-YHZAJBESSA-N 482.540 3.751 30 40 JHEB C=CCOc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 408607431 MFOMVUYDMZBGFN-UHFFFAOYSA-N 467.503 3.994 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702468 DRFDGIBCOVKMOO-OAQYLSRUSA-N 482.489 3.775 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 408809907 SQKZGXXILXZFPK-CXUHLZMHSA-N 471.853 3.878 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408911257 MMNDUHCWDAJPQH-CDYFAGBUSA-N 470.503 3.569 30 40 JHEB CCCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c2ccccc21 409227170 SWVAIMOZUKXVOX-MWAVMZGNSA-N 456.554 3.600 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409364841 MYBCCGFFOPXYMD-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB Cc1ccc(NC(=O)COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)cc1 409365914 PUFPQQDXHMNKSL-UHFFFAOYSA-N 462.893 3.964 30 40 JHEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 1900377 GDBVIJRJUXWVSP-RPPGKUMJSA-N 493.932 3.946 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4787543 PQCMKGWGBJOIQN-HNKPZJSLSA-N 485.577 3.667 30 40 JHEB CC(/C=C/c1ccc(N(C)C)cc1)=N/N1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O 8426685 QGSFREPROQEGDZ-VGYSHTADSA-N 479.562 3.747 30 40 JHEB COc1cccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3sc4c(c3c2=O)CCC4)c1 9956185 NIZCOHARQIYJLT-UHFFFAOYSA-N 480.615 3.989 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(Oc2ccccc2)c1 12579737 LDPQTGHRPDEUDH-JJIBRWJFSA-N 482.518 3.854 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccc(O)cc1O 12601161 JJXNRFSGEUXPMX-SRZZPIQSSA-N 462.871 3.906 30 40 JHEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C(F)(F)F)c2)NCCc2c[nH]cn2)n1 18114567 XPPZDRASISYXQN-UHFFFAOYSA-N 462.505 3.833 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Br)c1 19882171 BLKVUOCKOPLUCA-LJQANCHMSA-N 458.356 3.764 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 20150061 KIMOJKYKQVOPPN-FQEVSTJZSA-N 473.595 3.697 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1 20150168 WAZGTWLQECZSGG-XMMPIXPASA-N 474.561 3.719 30 40 JHEB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC1(C#N)CCCCC1 22716821 NHEZVMSIAKOIPL-OAHLLOKOSA-N 452.477 3.591 30 40 JHEB CCCc1cc(C(=O)OCC(=O)N2CCN([C@@H](C#N)c3ccc(OC)cc3)CC2)sc1C 24528550 JLBKBXKIZITXEA-NRFANRHFSA-N 455.580 3.584 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26459197 BLERJZQVGNCVEI-OAQYLSRUSA-N 465.433 3.992 30 40 JHEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)n1 32327793 LSOXXCYLIDDEIL-UHFFFAOYSA-N 478.496 3.956 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508136 XXYQNYVZUYIGJA-HDLZPDMHSA-N 458.605 3.913 30 40 JHEB C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1 40024637 YCNKMHBGVCQMRL-DEOSSOPVSA-N 487.581 3.650 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)ccc1OC(C)C 102377735 UWSFBQCLZAJQSP-NXLSWJSLSA-N 464.562 3.536 30 40 JHEB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5ccco5)c4c3N)CC2)cc1 215757223 VLWCEKCQVHQJAT-UHFFFAOYSA-N 486.557 3.757 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O 409052872 BBXZSVNHQGWYFN-BOPFTXTBSA-N 484.486 3.561 30 40 JHEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409401809 CHPGWTCGNZDCRS-OAHLLOKOSA-N 488.456 3.714 30 40 JHEB C=CCOc1c(I)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC 6239292 RNLONPWYHCGMNT-GZTJUZNOSA-N 490.322 3.635 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 9087156 RUQGMLAPYJDOCQ-OAQYLSRUSA-N 491.525 3.965 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 13685135 BYCUNBGGUCMIRF-OAQYLSRUSA-N 453.445 3.839 30 40 JHEB COc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC 17253968 QIJNPXNDNGLJPA-MGYAYREDSA-N 469.534 3.720 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1 20310013 YXXGTZPZPCASLX-HSZRJFAPSA-N 452.551 3.938 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32507593 XLPYQIRQVGTINZ-FBILQTODSA-N 455.388 3.838 30 40 JHEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 32635231 KWOQPACKRGRMNE-KUOYXJDGSA-N 459.431 3.858 30 40 JHEB C=CCn1c(S)nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O 32716492 SCIGTYMZGDTVSN-UHFFFAOYSA-N 474.508 3.852 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 33834354 MSYUYYBHQOOXSG-QGCDCVKKSA-N 455.551 3.578 30 40 JHEB C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@](=O)CC(=O)Nc1ccc(C)cc1 35683073 GJDCJHHICUIWQP-LJAQVGFWSA-N 473.396 3.872 30 40 JHEB CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 53290031 UDZQPPVEWIQGEG-MRXNPFEDSA-N 481.018 3.579 30 40 JHEB COC(=O)COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408729636 HMLLCGMGSRUIAP-WGOQTCKBSA-N 464.543 3.736 30 40 JHEB COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F 2347178 UHXDRWGRMOBQEE-FQEVSTJZSA-N 451.470 3.701 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O 8951693 RFEXXKFFKLUVTR-JMMFEVANSA-N 495.604 3.678 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)c1 9046707 BAMUMNMQGJPGLJ-HOGKFDNTSA-N 464.518 3.823 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F 20190877 NWPCABJYVZOIHJ-YHJVDBJQSA-N 461.555 3.735 30 40 JHEB CCCOc1c(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OCC 32109582 YQIBHGWHYLOFRX-MSXFZWOLSA-N 482.354 3.848 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 101287442 BJAJVTTZEPNNJO-SBXHHDGASA-N 480.536 3.535 30 40 JHEB C=CC/N=c1/scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 102960530 LWEACKCCGAHNEL-UPFBEZGXSA-N 498.517 3.848 30 40 JHEB COC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 408751188 XNIKFYLNBQICFG-SWNXQHNESA-N 488.092 3.513 30 40 JHEB Cc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1[N+](=O)[O-] 409169367 PTPPZFLPEHNZNE-PGBYLALNSA-N 466.519 3.609 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC 6193504 WVUSGIZCZYKONK-ZHHPLPSFSA-N 482.577 3.784 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F 8837298 WYSUKZCYPHXYBW-HFEWCJDKSA-N 485.556 3.711 30 40 JHEB COc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 8872729 XGCKGRDCFBADIQ-OEAKJJBVSA-N 484.358 3.669 30 40 JHEB COCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9192370 BTNHBHOWZJETTQ-QFMPWRQOSA-N 483.572 3.904 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccccc1F 9263343 AFGUXNOBNJYIKD-INIZCTEOSA-N 465.554 3.776 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC 9339597 SKLBIMONRTVIQY-LFVOPCPISA-N 473.595 3.541 30 40 JHEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)NC1=S 15012488 FEQRDHALABULQG-BOPFTXTBSA-N 450.589 3.719 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20310416 ZCWFQIIRQMEYMP-VWLOTQADSA-N 494.588 3.790 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1[C@H]1CCS(=O)(=O)C1 24928282 YUSSYFCMVZXZFL-KRWDZBQOSA-N 490.676 3.869 30 40 JHEB COc1cc(OC)c(N2C[C@H](C(=O)OCc3cn4ccccc4c3C#N)CC2=O)cc1Cl 32898801 WPLVJFQOIMJJDT-CQSZACIVSA-N 453.882 3.578 30 40 JHEB CCCCN1C(=O)[C@@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2399667 GECSYAASOYKXRN-OAQYLSRUSA-N 472.529 3.860 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1 2729808 OSBWPVBZRJQWMW-UEAMBXKFSA-N 459.955 3.566 30 40 JHEB CCOCCC/N=C(\S)N1[C@H]2CC[C@@H]1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2 13555878 PUIMSKCRVKNSSF-IHWFROFDSA-N 462.616 3.693 30 40 JHEB O=C1N/C(=N\N=C2\S[C@@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)CS1 16807523 CEIHOMLIZWHMQN-CVIUTVQRSA-N 462.940 3.776 30 40 JHEB C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2cc(Cl)ccc2c1=O 24832314 WUCKQHQRZIPSJM-UHFFFAOYSA-N 456.999 3.971 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508176 GDMYZXLADIBHOK-AUQDLDFXSA-N 458.605 3.913 30 40 JHEB CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1 100937300 AVTPZBWDDXFYFL-HYLQGWQCSA-N 459.431 3.939 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 102369207 HNZSQIKDJQLNRG-HOGKFDNTSA-N 470.591 3.679 30 40 JHEB CCCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102743596 YFYHHKAGFBOFLK-KRUMMXJUSA-N 485.544 3.778 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408564694 DQMABABTLHKSCG-VSUDMRMVSA-N 457.914 3.825 30 40 JHEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC 409134460 SYOUYDUSJVPWOL-RVDMUPIBSA-N 489.331 3.937 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC#N 409276734 VQRXTTIIOYJJPY-UHFFFAOYSA-N 461.703 3.914 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409352471 ZCCIZQKOMUNUHK-UHFFFAOYSA-N 479.876 3.924 30 40 JHEB C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1 8382989 HFZSPNHWNLZDQV-UHFFFAOYSA-N 483.550 3.597 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9334179 UNGIURMLMCENKS-MOBKVPTQSA-N 465.506 3.533 30 40 JHEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)COc3ccccc3)Nc3nc(C)cc(C)n3)c2c1 10059717 WMEPFPWIMSYJMY-UHFFFAOYSA-N 472.549 3.789 30 40 JHEB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)c2)c1 10190367 NZIARKSLWWPNBO-QGZVFWFLSA-N 463.515 3.852 30 40 JHEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1 12412941 SOZRCZJTJVTAEP-AYSMAOOMSA-N 485.558 3.567 30 40 JHEB CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c1O 12584804 BMQDJUJHNPRCSZ-OEAKJJBVSA-N 486.506 3.955 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cccs4)cs3)CC2)cc1 14251742 KNHDFINEYDFJKZ-UHFFFAOYSA-N 458.590 3.783 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 18166889 RVVIOWBNYMRWEU-YQMDHOPXSA-N 477.995 3.852 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20262846 KDHQCTSFYFOCGZ-QHCPKHFHSA-N 468.525 3.525 30 40 JHEB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccccc1-n1ncc(C#N)c1N 24578341 BWMVCTYGNPGLNZ-UHFFFAOYSA-N 482.747 3.551 30 40 JHEB COc1c(O)cc(Br)c(Br)c1/C=N/c1ccc2c(c1)n(C)c(=O)n2C 32099621 IVLRKKOXOUDFRK-DNTJNYDQSA-N 469.133 3.867 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32635311 ABFAYIBGMXZNSX-PKBLUPHSSA-N 452.960 3.713 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 33733857 RKIOBYFTTAESHY-HNNXBMFYSA-N 469.542 3.834 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)OC 59135592 MKGOVWZPRFWMPU-WOJGMQOQSA-N 468.437 3.621 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 102880705 YACTXAXKLVFINV-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O 409281939 FOPNRAYCJWJGIT-UHFFFAOYSA-N 477.746 3.682 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 409405866 IMVHPSARKXLORI-HZVDNRATSA-N 496.863 3.876 30 40 JHEB CC1(C)C(=O)CC[C@@]2(C)C3=C(C(=O)C[C@@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534691058 OWWWUQGNBIMWIC-ALWWZUFRSA-N 456.579 3.729 30 40 JHEB CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F 2333903 WYXJTJDFCMNTBC-GOSISDBHSA-N 471.300 3.972 30 40 JHEB COc1ccc(CCn2cnc(=O)c(C#N)c2C/C=N/OCc2ccc(Cl)cc2)cc1OC 8762208 QHMXCPWNBANUPG-IPBVOBEMSA-N 466.925 3.773 30 40 JHEB O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3ccccc3Br)nc(N3CCOCC3)n2)c1 8872925 JTMHJNVREVEVAH-LPYMAVHISA-N 499.329 3.569 30 40 JHEB CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1 8951699 XXOCMRUCIZRFLB-KRQIIEISSA-N 495.604 3.678 30 40 JHEB COc1ccc(Cn2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)cc1 9205875 JQCISMZMCGEQGF-UHFFFAOYSA-N 491.552 3.879 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C 9374457 QFYAIBNACUCNET-QFIPXVFZSA-N 475.501 3.600 30 40 JHEB N/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 14183934 NZBNANGCERGUHZ-UHFFFAOYSA-N 480.030 3.773 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4[C@H](C)CCC[C@H]4C)cc3)cc2C1=O 15020231 UNPSXXQRHDVIQX-IAGOWNOFSA-N 481.574 3.673 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16730951 NTZQOAUCWPBPRY-HSZRJFAPSA-N 488.496 3.664 30 40 JHEB O=C(O)c1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(C(=O)O)cc3)c3ccccc23)cc1 17418589 AWZXAGRDDUBGQH-BKHCZYBLSA-N 454.446 3.918 30 40 JHEB CCOC(=O)c1c(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)sc2c1CCC2 27299611 WJEIJOCGRILAOF-UHFFFAOYSA-O 466.583 3.763 30 40 JHEB C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1ccc(C)cc1 35683074 GJDCJHHICUIWQP-GDLZYMKVSA-N 473.396 3.872 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1F 96101599 BQKVTWUOAZBTPB-OAQYLSRUSA-N 453.445 3.839 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 100293405 HARCZTWHTBQRQI-JROKQLJMSA-N 465.394 3.673 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 101928241 BDFLVLJUMAWRSU-MOBKVPTQSA-N 467.522 3.755 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)cc1OC 226013375 HJYQOMGZOYHVRV-UHFFFAOYSA-N 471.579 3.732 30 40 JHEB COc1ccc(C2=NN(C(=O)[C@H](O)c3ccccc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563212 JKDHRTZXEPWJMD-SJLPKXTDSA-N 494.363 3.887 30 40 JHEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)C2=O)cc1C 408850696 CPUZIXSQQROPKW-GZTJUZNOSA-N 454.280 3.635 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1cc2ccccc2o1 702999 YWGISLBSIFWGDS-NRFANRHFSA-N 452.532 3.795 30 40 JHEB COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OC 2216990 JOBZSTFDHHSKPG-LJQANCHMSA-N 459.550 3.603 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 8743866 MADUETCEFCBSJO-HSZRJFAPSA-N 491.544 3.886 30 40 JHEB Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2CCCN2CCOCC2)c1 9665879 ICWUWLWGFDUNAR-MCMRFMRISA-N 484.597 3.817 30 40 JHEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)c([N+](=O)[O-])c1 12555402 MZVMSVUAZHIMHS-XZZKVDLTSA-N 484.534 3.743 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl 13731290 FZUWEENXYPMYOC-BKSSVATDSA-N 469.415 3.947 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 15924681 BAJGZISMZLHZNS-MWTRTKDXSA-N 488.500 3.783 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccccc1F 20310284 XZWMOEMWXVUMGV-QFIPXVFZSA-N 456.514 3.850 30 40 JHEB C[C@H]1CN(C(=O)COc2ccccc2Cl)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083768 MWRMQODKWAIZRK-CEGCDYRFSA-N 468.000 3.621 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918512 WVKNKNKVHAFAEV-LVXVQSLMSA-N 478.637 3.768 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408564695 DQMABABTLHKSCG-XFEAKLGESA-N 457.914 3.825 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Br)cc1 408740006 CLNQIJMWVXNTCA-IEEVUCOHSA-N 481.169 3.978 30 40 JHEB CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1 409016081 SEVFSTGZFDONCC-UWRHONIHSA-N 484.530 3.958 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccccc1OC 409020824 UIYCRYKESPYXNY-DHRITJCHSA-N 465.466 3.861 30 40 JHEB C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2CC)C1=O 409246716 CVTJUHICPAEIBN-XQNSMLJCSA-N 453.498 3.946 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1 409323170 OGUIMDRXZWATMX-UHFFFAOYSA-N 472.339 3.936 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2426149 CCCSLPAGNOPGAM-RWPZCVJISA-N 499.552 3.977 30 40 JHEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1nc(C)c([N+](=O)[O-])c1C 2793561 WNAPQRYJEOUDLK-ODCIPOBUSA-N 451.459 3.598 30 40 JHEB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1 9223708 MKFHFJXRWGIWMG-DQEYMECFSA-N 461.525 3.986 30 40 JHEB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 22699848 YOROMCUQUMIFJE-JPYJTQIMSA-N 484.622 3.721 30 40 JHEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 102618341 GZFJDPWHBROAAJ-SBXHHDGASA-N 480.561 3.620 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2)nc1C 102804109 XQAIEKRKHUCXKM-SELCWUDQSA-N 464.499 3.873 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccc(O)cc2O)cc1 105468853 BQJXNOCEOSEHPN-LPYMAVHISA-N 472.479 3.652 30 40 JHEB CC1(C)C(=O)CC[C@]2(C)C3=C(C(=O)C[C@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534691061 OWWWUQGNBIMWIC-IDNBBKQCSA-N 456.579 3.729 30 40 JHEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 2140264 YSQMJJWUUPFBIW-WSDLNYQXSA-N 492.582 3.850 30 40 JHEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1 8769905 ZGAHLMOFZSJPNJ-IAAMAZNWSA-N 469.361 3.990 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 8922538 YRWNADYNOLJUTK-HOGKFDNTSA-N 456.514 3.606 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccc(OCc2c(C)noc2C)c1 9284022 URDDEKPVKNCKEO-UHFFFAOYSA-N 455.492 3.920 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1O 12349484 IZWKQTWLBNMXQR-QKKBWIMNSA-N 463.490 3.805 30 40 JHEB N#C/C(C(=O)Nc1ccccc1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 33661037 NLVSUOUSXDOAFS-HMTDIPEDSA-N 457.942 3.694 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 100531634 FYBIAMJXXMOOAF-AFMDSPMNSA-N 493.556 3.961 30 40 JHEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132 100775202 XVVRRFBYFQNSIN-MKXNMIGQSA-N 450.623 3.843 30 40 JHEB biogenic C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 102640269 PYBVDEXVMMROFT-LEQIOXTRSA-N 461.493 3.858 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102804605 GRJXDCOIVXGLPO-ZHHPLPSFSA-N 490.512 3.738 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 169693466 YPZRZQWNTSDCTL-GTUCUNSHSA-N 471.550 3.659 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409408947 SFVMUBPDDKOXTI-WTNSVLODSA-N 475.545 3.566 30 40 JHEB CC1(C)C(=O)CC[C@@]2(C)C3=C([C@H](O)C[C@@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534690704 CRSVDOIEFUUREZ-ZPNLLSCQSA-N 458.595 3.521 30 40 JHEB O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Br 8872022 XPXCNXFGUKPWKI-HYARGMPZSA-N 489.378 3.969 30 40 JHEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1 12799743 DBLMMLOZBYAWFI-NTKDMRAZSA-N 458.942 3.674 30 40 JHEB C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(F)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 13607243 UXQCSAHOXKOJMJ-QFWMQHCXSA-N 485.581 3.651 30 40 JHEB COc1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1S(=O)(=O)N(C)C 13692543 ZKIRZZYCNJMOCD-UHFFFAOYSA-N 480.590 3.931 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 20065975 HUWBFXXQRMCJKF-JOCHJYFZSA-N 483.521 3.532 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(=O)OC)cc1 20149915 GZUHQUVAEFLAKC-HSZRJFAPSA-N 480.561 3.792 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC[C@H]3c3cccs3)nnc12 21844993 STAAXGDUEAJGPJ-KRWDZBQOSA-N 451.577 3.748 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 32504928 GSWMEGJCKZDLEQ-FYSZDROOSA-N 464.996 3.501 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1 96318686 CHUBZJSHZSFBHS-IKRFMFEDSA-N 469.997 3.605 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 102170073 IEINFSPXWLBMMR-IUKMQXEJSA-N 478.589 3.865 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102561297 NNIGQULYTPANTM-JBCNATCCSA-N 450.447 3.722 30 40 JHEB CCCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3ccccc3nc21 103000936 DBEDLTSPGSOGAU-SLMZUGIISA-N 470.489 3.669 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC 409084413 XWIGADJPHQKGAJ-YDRQLGOLSA-N 468.394 3.850 30 40 JHEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409303088 LIZZITNOAZGKEG-UHFFFAOYSA-N 498.495 3.573 30 40 JHEB COC(=O)COc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385001 QZDJXGMNPBFOPE-JVWAILMASA-N 456.502 3.564 30 40 JHEB Fc1c(F)c(F)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(F)c1F 6073451 ROFOZHOVXXFZOG-KBKYJPHKSA-N 455.435 3.994 30 40 JHEB C=CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S 8722752 PKKYSTQGPQNNOH-UNOMPAQXSA-N 478.961 3.746 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C 9046165 BJPTYRNTKBWATP-QFIPXVFZSA-N 467.566 3.681 30 40 JHEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 9138559 FAHWMSGCFQJFNV-CIAFOILYSA-N 473.338 3.759 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9357414 OHANEKXOSBAUPZ-VAGBDARLSA-N 464.562 3.782 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 9409609 LJEADAYZJIPPOT-BERPAHOYSA-N 456.467 3.500 30 40 JHEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Br)ccc2OC)C3=O)CC1 20663661 JHEQSJCRVRXAPE-BKUYFWCQSA-N 473.367 3.917 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(NCc3ccco3)s2)n(C[C@@H]2CCCO2)c1C 25799547 MSHUSNOOHZWMBI-INIZCTEOSA-N 472.596 3.943 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508135 XXYQNYVZUYIGJA-FDYMNBFWSA-N 458.605 3.913 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634563 LJEVOJKVNBEFMM-FBILQTODSA-N 499.839 3.947 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc(N3CCCCC3)sc2c1=O 65320129 XFAUYHQOBRDHIJ-UHFFFAOYSA-N 483.619 3.963 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)s1 102671085 OPSBYEDMBVNANY-MPQPQKAGSA-N 451.479 3.935 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C 104192609 VHMKQMAHHJSPAN-IBOXJLQUSA-N 470.528 3.935 30 40 JHEB COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918497 ADIJLNHTNIIQSP-OEFWBFEHSA-N 472.626 3.847 30 40 JHEB C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 257641830 YBGBNHHXOJXFNM-RPYGXXDKSA-N 460.611 3.926 30 40 JHEB endogenous,in-man CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409404936 RORLDDHFGGBGIY-UHFFFAOYSA-N 457.486 3.896 30 40 JHEB CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1 12558449 HVDTVMZZHLAFBK-OEAKJJBVSA-N 483.506 3.606 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 13881047 WGAYQSGEFRVJBD-LPCFMYKTSA-N 470.547 3.888 30 40 JHEB Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 18254850 BWYBGGZGRMKKDW-NDENLUEZSA-N 470.551 3.772 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1 20219484 RDJKREUDFHSTGP-HXUWFJFHSA-N 489.366 3.606 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)n(C2CCCCC2)c1C 22798112 ORPQLCWSGFMDNC-UHFFFAOYSA-N 494.615 3.816 30 40 JHEB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N\O)C2 100947239 UEXQYFZZCQJFAT-VEUDKXNTSA-N 494.967 3.862 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 102866646 KRZKVUCURGUSTC-OBVHCKHUSA-N 452.942 3.670 30 40 JHEB O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 102880479 YCVHZAIYSFKPGW-HVESIFNPSA-N 464.699 3.999 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O 118919104 CARPGULQCHTENP-XCVNOAGKSA-N 487.593 3.897 30 40 JHEB C/C1=C/CC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@H]3/C=C/C[C@@H](C)C1=O 256333382 XNIXILZHFOBLTQ-OTMXHHGZSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)NC1=S 408903584 TUKSLUSABVRMPS-IZZDOVSWSA-N 452.275 3.974 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC 408913121 KVGISFKHVGVDQW-OVCLIPMQSA-N 475.270 3.828 30 40 JHEB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O 408964789 SFDKVMLZTHFINN-OVCLIPMQSA-N 451.273 3.943 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409251783 WEIZLTMKAWAWHC-VCHYOVAHSA-N 455.308 3.871 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C 409360348 PEPAAALDDPGNNX-UHFFFAOYSA-N 472.501 3.709 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(CC(=O)O)cc3)C[C@H]1C)C2=O 524730524 LWJDJUQWVMCBIE-YYUOZPCZSA-N 471.893 3.903 30 40 JHEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 9042599 WNZVDANQWGIUAH-OAQYLSRUSA-N 451.479 3.552 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9209898 AASKISGTOTVFPF-BYNJWEBRSA-N 484.516 3.977 30 40 JHEB C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2scc(-c3ccco3)c2c1=O 9509012 XNWALLLOCXGPEP-UHFFFAOYSA-N 470.532 3.615 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 9832441 YXWQXOAGMFRBMO-UHFFFAOYSA-N 457.533 3.640 30 40 JHEB CC(C)C(=O)N1CCC(=NOCc2ccc(CON=C3CCN(C(=O)C(C)C)CC3)cc2)CC1 12919123 XVQQUFCLMKXUKH-UHFFFAOYSA-N 470.614 3.989 30 40 JHEB CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)ccc1O 15920419 VZSVTSPGXZNVQD-QHCPKHFHSA-N 450.491 3.808 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc(I)c1O 15931924 LZCIVNPPGMHJBR-ZSOIEALJSA-N 496.282 3.595 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 20263617 PKCXWXMJZGPJKT-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB N#Cc1c(COC(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cn2ccccc12 32895885 JUGKHNYBQLYROB-UHFFFAOYSA-N 465.453 3.632 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1 101302171 CLRUKSZMUYDCLJ-DGACYOFESA-N 458.605 3.663 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 4766913 LNFJWNBQGAWCKO-JVMOKEISSA-N 476.913 3.813 30 40 JHEB C#CCOc1c(Br)cc(/C=c2\sc3nc4c(C)cc(C)cc4n3c2=O)cc1OC 8425941 QOYKKJZWAJBJOV-WQRHYEAKSA-N 469.360 3.857 30 40 JHEB N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1 8773111 BXYFOYISGGQXRD-CPIFZSQSSA-N 498.564 3.576 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 8837396 DLOMMWNVKPZXNR-DEOSSOPVSA-N 474.561 3.719 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9374074 XSWPUZUWJGLBDO-BXKMTCNYSA-N 496.991 3.964 30 40 JHEB C[C@@H]1Oc2ccc(NCc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)cc2NC1=O 9378889 QMIIADBNQXAGRN-AWEZNQCLSA-N 457.515 3.980 30 40 JHEB C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1 9562975 YMFSQFMXTPAWSR-GOSISDBHSA-N 450.495 3.935 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10313960 UEVDOMNQABPRPU-UHFFFAOYSA-N 463.987 3.749 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13505741 VIQXVEFNLSWGAH-XMMPIXPASA-N 452.555 3.825 30 40 JHEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 16712593 HOFPWGGFKZHAFN-GTLBZQCRSA-N 499.552 3.890 30 40 JHEB CCc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c2c1CSC(C)(C)C2 20840248 HSROYFYDDYHASV-UHFFFAOYSA-N 465.579 3.954 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 30595858 OLHLWPUMFSMNKS-UHFFFAOYSA-N 497.758 3.733 30 40 JHEB CCOc1ccc(/C=N\NC(=N)C(=N)N/N=C\c2ccc(OCC)c(OCC)c2)cc1OCC 35979776 JNNUSARCUWQIKN-USYBVIFISA-N 468.558 3.783 30 40 JHEB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 36806151 FEZJFKMHTNJRMQ-AJTFRIOCSA-N 481.512 3.605 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 102543886 BEGILWZNRIAGOO-SBXHHDGASA-N 482.552 3.759 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102689484 KGSQRODQLJGNCO-NHFXJNLRSA-N 463.515 3.806 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102798708 VBEBNPRJNHHUQM-IBOXJLQUSA-N 483.458 3.674 30 40 JHEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102892124 SHNSAQUWENWRIV-NXLSWJSLSA-N 471.513 3.541 30 40 JHEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccccc1C#N 205755585 HJRRTIBUJJZGFF-RGVLZGJSSA-N 452.488 3.745 30 40 JHEB O=[N+]([O-])c1ccc(Cl)cc1/C=N\N1CCN(/N=C\c2cc(Cl)ccc2[N+](=O)[O-])CC1 4990734 UCAKHPOBBMFJNC-IINORCHSSA-N 451.270 3.795 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 8715655 QRCYXDYOTAHYFH-QHCPKHFHSA-N 479.485 3.832 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC 9243965 WJYHPPVESKMKSE-QHCPKHFHSA-N 469.534 3.963 30 40 JHEB O=C(Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1)c1ccc(F)cc1 9296717 IHEOIPPADPSAEU-WPWMEQJKSA-N 475.528 3.876 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)c2C#N)C1 9494265 JNBAKLRKMHXKFP-YTEVENLXSA-N 454.577 3.528 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 14133312 JEIQQLYNQGEWBP-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 18128987 RVVIOWBNYMRWEU-GOTYSUTNSA-N 477.995 3.852 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C)c1 33396433 FARPVPBRNXYJLZ-UHFFFAOYSA-N 453.543 3.615 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1 33834359 HUYPFNZYJFMTMZ-HNKPZJSLSA-N 485.577 3.668 30 40 JHEB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)n1 36386066 RHJKISLONQXBTK-UHFFFAOYSA-N 482.654 3.572 30 40 JHEB O=C1CC(c2ccco2)CC(=O)C1=CN[C@H]1CCCC[C@H]1NC=C1C(=O)CC(c2ccco2)CC1=O 100131526 NZTNHFQZVGXRPL-YFCHSCLWSA-N 490.556 3.862 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 102369021 QXARCESQXYSPBT-NXLSWJSLSA-N 464.562 3.618 30 40 JHEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C 102891606 OUHSLZRZDKFFRS-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB Cc1c(/N=C2\C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 104431163 GZAPMUZDOBIISJ-IKPAITLHSA-N 477.568 3.968 30 40 JHEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)O 409073308 GUTVNSZMHBVBGZ-UHFFFAOYSA-N 451.519 3.930 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1O 409139391 AEBXAVWMAQXRMX-DEDYPNTBSA-N 494.544 3.979 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 409286412 PZDCKFHSVKDJQA-UHFFFAOYSA-N 467.323 3.731 30 40 JHEB O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 2994525 XMYSUALEDCBBJC-KIBLKLHPSA-N 463.471 3.875 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Br)cc3)nnc12 3590573 GTNPQNFDXVGVQE-UHFFFAOYSA-N 455.337 3.968 30 40 JHEB CC(=O)N1C(=O)/C(=N/Nc2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])c2ccccc21 8450158 CHXHQRYPWDSXAO-HPNDGRJYSA-N 457.446 3.865 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9557496 WUHMWYPTZKHWBI-DNOBIOAJSA-N 476.504 3.578 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 12391616 WZXCCBSYRXOXJX-ZSEKCTLFSA-N 464.478 3.781 30 40 JHEB COc1cc(/C=C(C(=O)O)/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1O 13915679 PEBDDHGZVRMRCO-DKNRVDJYSA-N 495.242 3.936 30 40 JHEB Oc1ccccc1/C=N\N=C/c1cc(I)cc(I)c1O 16919793 MPSQXPPZTDGJLS-MZAUSLISSA-N 492.054 3.760 30 40 JHEB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c2cccs2)cc1 19296910 OWIQHZVWHYECEL-RDGATRHJSA-N 458.543 3.601 30 40 JHEB COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 68713409 RYRZVQJLCJYBPE-LNMUWQJVSA-N 487.508 3.710 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CCCC)cc2)sc2cccc(OC)c21 100910440 OASXVUGEZUWQSI-VHXPQNKSSA-N 471.604 3.506 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319301 KUOXBYDZBKICEP-ILHTVEFGSA-N 485.675 3.994 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102008995 BQNRIBQVVXMGTH-RBQRDFNRSA-N 487.618 3.995 30 40 JHEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102890295 GHXAUXGAEMVYEV-ZHHPLPSFSA-N 472.453 3.988 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 225556640 NQVKPAFZYMBNDG-ZDUSSCGKSA-N 464.997 3.792 30 40 JHEB Clc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc3c(cc2Br)OCO3)c1 408735744 WMDZMJGILCKHCP-QPSGOUHRSA-N 488.689 4.347 30 40 JHEB CCc1ccc(N=C2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc1 408763136 NPLUJDZEXQPBLC-FEEIMYBTSA-N 484.990 3.701 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1Br 408872538 FXROALODDFFGAQ-VBKFSLOCSA-N 453.292 3.690 30 40 JHEB CCn1cc(/C(O)=N/c2nnc(C(C)C)s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 20828822 DFYGDNCJQCLFLA-UHFFFAOYSA-N 458.563 3.524 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 102648532 KCDYEEGQGZMELC-LEQIOXTRSA-N 450.535 3.534 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 703043 LNEZQYTZLMBOMW-AUSIDOKSSA-N 465.502 3.614 30 40 JHEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)cc1 2249205 QAELDOTVEOMTNU-OKCVXOCRSA-N 480.528 3.736 30 40 JHEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccccn1 409330973 MTKJRNZCLQYUNK-ZBKNUEDVSA-N 452.355 3.626 30 40 JHEB CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1 408879446 GGITUSNNYUBSEF-OJKWPBSESA-N 451.478 3.536 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9361147 DRLJJKOSLPYWIF-AVRWGWEMSA-N 486.572 3.941 30 40 JHEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C 9359953 OUBCUHFBSLUPRG-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N 9461919 TVZHOEFQFPMAEG-MOSHPQCFSA-N 464.616 3.957 30 40 JHEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 409072122 IGCZINHGTSHNEJ-CPNJWEJPSA-N 463.446 3.563 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1 32503887 DDKFQUQUAFGCMZ-WDQZEOHESA-N 485.414 3.846 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1 32503889 DDKFQUQUAFGCMZ-WEILNZSZSA-N 485.414 3.846 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OC 409324719 VDUFNBZFOJLDIG-AWEZNQCLSA-N 472.339 3.934 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 34854319 ZAZVCFATRGNQGW-MJWYBRSISA-N 488.562 3.504 30 40 JHEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2/NC(=O)C(C)(C)S2)cc1Cl 3175835 LSADTPFJTSCHDP-SRZZPIQSSA-N 451.957 3.748 30 40 JHEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(NC(=O)C(C)C)[nH]c3=O)N[C@H](C)[C@@H]2C)c1 8384323 UUZCQQBZJXZSFQ-MOPGFXCFSA-O 483.637 3.862 30 40 JHEB COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 8755103 RRAMSYCJXQZKNW-UHFFFAOYSA-N 455.923 3.951 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C 8921252 NUZRASRQBYNEOK-HXUWFJFHSA-N 473.957 3.602 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(Br)cc1 9008793 ULARRXBDNLETMU-LFVOPCPISA-N 458.356 3.608 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9403375 WTRVPERZVWNLNV-WAIKUNEKSA-N 450.535 3.549 30 40 JHEB CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 11691972 YMHAYPPFGAQDBA-MUFRIFMGSA-N 474.565 3.993 30 40 JHEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N4Cc5ccccc5C[C@H]4C(=O)O)ccc3C2=O)c1 12885867 UEBRRVYQTOVOPM-CPTLYDBWSA-N 485.492 3.728 30 40 JHEB biogenic CN1C(=O)C(/C(=N\CCc2c[nH]c3ccc(F)cc23)c2ccc(Cl)cc2)C(=O)N(C)C1=O 16957097 DZXKHBIVFFHXNL-QOMWVZHYSA-N 454.889 3.659 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)CC1 32809673 IGPOAIHXWVOERH-UHFFFAOYSA-N 487.560 3.578 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102882852 VIHCJTKUBOMQQN-GHNGSUTGSA-N 498.513 3.783 30 40 JHEB CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1 408723022 KTLNXOCJIQOJTH-MSRUFZRRSA-N 451.478 3.613 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC 408803449 PBCCEJNYDIFDKO-LDADJPATSA-N 496.903 3.594 30 40 JHEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)nc1 409215050 ZLBGGBFAHTWEGG-MYYYXRDXSA-N 475.513 3.614 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1 409289114 DYLBQLLYXBXRIV-UHFFFAOYSA-N 451.280 3.839 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC 4766097 MMUKTECHWONOGB-NNIZRDCOSA-N 483.561 3.803 30 40 JHEB C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OCC 6147786 JBECWJGOTRVKGJ-UHFFFAOYSA-N 492.652 3.679 30 40 JHEB C=CCn1c(C)nnc1SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br 9119528 IVNPMGBYOISGLZ-UHFFFAOYSA-N 491.165 3.937 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 9176312 PENCPUIDTKIESG-NXLSWJSLSA-N 498.576 3.529 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2NC(C)=O)nnc1-c1ccccc1O 9227225 HGRGSJRPTLLVOP-UHFFFAOYSA-N 453.524 3.535 30 40 JHEB C[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 9613095 NJXICJSIOLLLII-MRXNPFEDSA-N 490.585 3.571 30 40 JHEB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n2CC 9715128 NHOMDNSIYMDULH-UHFFFAOYSA-N 453.480 3.744 30 40 JHEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C 17137828 IGVGGIMMKPNZGS-HSZRJFAPSA-N 451.567 3.955 30 40 JHEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 19858236 ZXTHEULJPWVCSJ-YSSFQJQWSA-N 455.507 3.821 30 40 JHEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1 20219313 GVMFNRHERRIUDC-OAQYLSRUSA-N 456.926 3.641 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 33834300 QELDAYDXUHGIPF-BAXPTACRSA-N 476.913 3.814 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C 102878824 BGMBDIQMCUIEFO-BUANBSPESA-N 489.528 3.834 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)nc1C 102883898 MYSPPEIUCRCHSL-WOOAAIBNSA-N 494.525 3.882 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 102933005 IPRYJXSATHOHEF-SBXHHDGASA-N 482.577 3.866 30 40 JHEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O 408796624 AZOFKSPPTPBXKI-QGOAFFKASA-N 454.866 3.748 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC 408798978 JNIYCEKDVLZZKQ-MHWRWJLKSA-N 483.318 3.753 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC#N 409310069 PUXCIRVPCYTXGJ-UHFFFAOYSA-N 455.312 3.905 30 40 JHEB O=C(COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1F 409352499 CYKFTICUAIRRSK-UHFFFAOYSA-N 466.856 3.794 30 40 JHEB CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC([O])=C3O[C@]321 1560407663 ZVSNZXLEDBCOHG-CTUNQXAWSA-N 469.510 3.842 30 40 JHEB C=CCNc1nc(-c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cs1 3354785 YFOMVCRKHQBEPU-UHFFFAOYSA-N 458.609 3.836 30 40 JHEB COc1ccc2c(CCN/C(=N\C(=O)c3ccccc3N)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758435 LKJRXDYWRNVJPK-UHFFFAOYSA-N 457.538 3.606 30 40 JHEB CCN(Cc1ccccc1)c1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 9090951 CNGCVNNSIDWPEB-BUVRLJJBSA-N 453.524 3.715 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1 9292536 FZJJGHPHYXHDRU-HJPURHCSSA-N 459.502 3.581 30 40 JHEB N#Cc1cccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 9587628 LYLYHPAEHFOEKN-UHFFFAOYSA-N 452.499 3.636 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 14129656 HSXBJTOLTZTUAB-UHFFFAOYSA-N 479.562 3.880 30 40 JHEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(O)=NC1=S 16293051 SNCKXFZFJUCIEF-QGOAFFKASA-N 465.531 3.674 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN(C)C 19972573 XRGLMEWXKKZOIR-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1OC 20219417 XJFLKYRKPHXUPP-JOCHJYFZSA-N 494.544 3.989 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C 102485266 ZWYHHIQTXGDHKC-IAMBOQNYSA-N 459.502 3.825 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102711505 MGJRRJFVXOTERW-SBXHHDGASA-N 482.577 3.864 30 40 JHEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OC(C)C 108202699 FNMNUXODLXBSRZ-WQRHYEAKSA-N 454.479 3.683 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(O)c(OC)c2)c1 408702890 UNIMEMWKYRPDBT-JOCHJYFZSA-N 455.507 3.803 30 40 JHEB CCOc1cc([C@H]2NC(=S)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731659 ONUSTKHLDMMNHW-OAQYLSRUSA-N 456.524 3.540 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409286574 ZCQPBFUQDHCOMR-JTQLQIEISA-N 494.729 3.864 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F 409405582 OQDBYWRGGPYSDY-YKTUVVHCSA-N 497.910 3.646 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H]3Cc4ccccc4O3)C[C@H]1C)C2=O 604404474 OJFWKUQQOOVVKB-RMKYTRAYSA-N 469.921 3.757 30 40 JHEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9375020 WGYKGSQLMRXQGA-QFIPXVFZSA-N 483.517 3.502 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 9850396 QNIQRSNGIGEONU-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB CC1=CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3cc(OC(=O)c4ccccc4Br)cc1c32 12468045 KGKFBSLJWGXXDY-KOEQRZSOSA-N 499.390 3.748 30 40 JHEB C[C@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 12531137 SMNQUPXWOIPXNL-GASCZTMLSA-N 485.592 3.798 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c(C)c1 17146119 WVJAKJOGQSPACY-HSZRJFAPSA-N 468.550 3.551 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 18198249 SOVFBTIZRNXPSW-UPCLLVRISA-N 475.549 3.786 30 40 JHEB Fc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)cc2)cc1 59418371 WXKTWCFWIQKTRG-MTDXEUNCSA-N 491.571 3.863 30 40 JHEB COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N\c1ccc(OC)cc1 97960115 VPPZONVZRFJSKX-GRUKXCDCSA-N 458.536 3.971 30 40 JHEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1O 100324887 YKXXMNDNXGWIJD-SRZZPIQSSA-N 463.275 3.554 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101317140 FOCOSBDFHZNPAN-AXFWCQQBSA-N 456.633 3.964 30 40 JHEB C[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118918842 WHJLNJKELQXEJE-ZMMWEIKOSA-N 459.583 3.800 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408564692 DQMABABTLHKSCG-GNOCETLISA-N 457.914 3.825 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC 409313727 QTJTUCPJSAQGQP-UHFFFAOYSA-N 488.338 3.554 30 40 JHEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(I)c(O)c(OC)c3)C2=O)s1 409335586 KJKFCMWZHNEGHO-JXWOKWDKSA-N 487.344 3.837 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409354363 DCVKMNMTDRUMRH-MRXNPFEDSA-N 480.550 3.903 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 8934676 DTAMGGCQADFAQV-QHCPKHFHSA-N 482.964 3.815 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 9324004 XMYSBVLUWCIDOG-GZTJUZNOSA-N 457.280 3.805 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl 9711943 QEWWBONSSADHJJ-UHFFFAOYSA-N 474.797 3.769 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 12776222 CKLTTZMKESVSSY-QFIPXVFZSA-N 456.539 3.915 30 40 JHEB COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)NCC2 13576408 FFOBPSIMKJYQNB-YLXJWSIRSA-N 482.536 3.667 30 40 JHEB C=CCn1c(SCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)nnc1[C@@H]1COc2ccccc2O1 24924678 GWLIDANVDYHJOC-AOMKIAJQSA-N 496.589 3.963 30 40 JHEB COc1cccc([C@@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)N2CCCC2)c1 30671619 WMHIWZRHWVLSLS-HSZRJFAPSA-N 489.576 3.985 30 40 JHEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(=O)O)c([N+](=O)[O-])c1 36435355 RQEUDFLZIUQXIP-LPYMAVHISA-N 470.463 3.548 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316336 OOKHDCKTJHPMDU-FYSZDROOSA-N 464.996 3.583 30 40 JHEB CCCCn1/c(=N\C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919724 WDYHUPOPJJOXEZ-FAJYDZGRSA-N 455.518 3.769 30 40 JHEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc32)cc1 226758873 CJQSYZWBAUBBSX-OHYPFYFLSA-N 468.557 3.966 30 40 JHEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O 409094915 AJSNYOHHRLKSSH-NTEUORMPSA-N 456.314 3.622 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1 409322310 JUERLNKSNZKFNS-AWEZNQCLSA-N 472.339 3.934 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2 409360512 PXOKNQBKRVCEME-UHFFFAOYSA-N 479.876 3.954 30 40 JHEB CCCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 2260165 DFFBJKJCFAJJIU-CCVNUDIWSA-N 476.537 3.605 30 40 JHEB N#C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5430727 OFMYTVNDIRTGMR-CJRSTVEYSA-N 471.465 3.586 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nc2sc(CC)cc2c1=O 9545827 QXQLVRZQICGHIE-UHFFFAOYSA-N 460.537 3.854 30 40 JHEB C=C(C)CSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1 12427219 XJZLNNDVIKOEET-UHFFFAOYSA-N 470.620 3.932 30 40 JHEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 12765466 HFVXONUIKQCTST-UHFFFAOYSA-N 451.914 3.691 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 12778954 RSHXDTDZPKDOPV-NSHDSACASA-N 455.927 3.525 30 40 JHEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCCc2ccc(F)cc2)c1 13055962 ZHECUSOVTJYJOQ-UHFFFAOYSA-N 491.544 3.944 30 40 JHEB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2C#N)cc1 13523003 SJMRXJMAGQRGCS-XMMPIXPASA-N 469.497 3.867 30 40 JHEB CCOc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)cc1 13607430 SZHLSXRPOGCXHZ-UHFFFAOYSA-N 452.580 3.798 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Cl)c2)cc1OC 18200735 CUNXEQCZVNHCDL-SPLOXXLWSA-N 451.914 3.947 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32505890 LDTJGRAJWPJEJN-AFNQKOGSSA-N 495.022 3.510 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 87706099 NFHBIZBUKMPGNB-UPCLLVRISA-N 489.528 3.589 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C2/CCC/C2=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 100475208 YWVMOCNJIYCVCB-MGYAYREDSA-N 458.347 3.739 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101317137 FOCOSBDFHZNPAN-ASOIDBRSSA-N 456.633 3.964 30 40 JHEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccccc1C(=O)NCc1ccccc1 101466524 WPUZXQHZHSEQJQ-HPNDGRJYSA-N 456.462 3.715 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102368689 PCOJLRFOSPAFBR-SBXHHDGASA-N 464.562 3.536 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC#N 409166552 FEZXVCYEBVCDKQ-WQRHYEAKSA-N 457.895 3.926 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OC)c1OC 409193144 CNQVCZCUTNKMJP-MTJSOVHGSA-N 496.541 3.879 30 40 JHEB C=CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC 409239295 PFVWFWRIHVMYAC-GXDHUFHOSA-N 456.280 3.557 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1 2355249 OQZUFBJKSSHUSF-LUDQZLGDSA-N 450.947 3.618 30 40 JHEB COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3cccc(Cl)c3)o2)n1 2733648 WVJKADXXWXVENA-AUEPDCJTSA-N 472.914 3.719 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1 4767298 WNOWJXMUURPORJ-OWOPXTPDSA-N 477.941 3.619 30 40 JHEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(O)nc(NC(=O)C(C)C)nc3NC[C@H]2C)c1 8685737 XDCGXAVOQJDMLI-GOSISDBHSA-O 469.610 3.886 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 9847173 CHXAIZHWIYGJOX-UHFFFAOYSA-N 466.607 3.978 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n(-c2ccccc2)c1C 12809561 LMYWTKUOOAPIJH-UHFFFAOYSA-N 487.484 3.758 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC 102496547 WVUSGIZCZYKONK-AYWGPLOBSA-N 482.577 3.784 30 40 JHEB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)[C@H]2c2cccs2)cc1 105696694 XQFMLKRJSGLCQF-JKFKMHIGSA-N 453.564 3.748 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O 409004409 AZWBBAGDEYIAOP-AQTBWJFISA-N 451.500 3.643 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)OC)c1 1531310102 JUERLNKSNZKFNS-KIQCMGJBSA-N 472.339 3.934 30 40 JHEB COc1ccccc1/C=N/n1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21 2388511 WROSYJAHZLOHAZ-RWPZCVJISA-N 460.538 3.602 30 40 JHEB CCCCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 10326391 WWTAMUMMEMEZRG-SANMLTNESA-N 452.551 3.868 30 40 JHEB C=CCN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1 12895324 LFJBYWHOBONLLI-UHFFFAOYSA-N 456.442 3.603 30 40 JHEB N#Cc1ccc(N2CCC(C(=O)OCc3nc(-c4cccc(Br)c4)no3)CC2)nc1 22226257 RVQCQGCDZOVERH-UHFFFAOYSA-N 468.311 3.726 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32634690 IAEIFYDOODHNNW-ZWTLYLSISA-N 471.387 3.674 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316314 VWHZJEJBOKKTSP-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(I)cc1 102500380 ISHXDOJVAYWSQZ-GHNGSUTGSA-N 477.298 3.668 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 102518327 YEIALMXFGVKLJU-AYWGPLOBSA-N 490.512 3.738 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 107673261 INLLJTFYAJPVMS-UHFFFAOYSA-N 479.606 3.738 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)c1 169939218 SXINWGUUPFUKAX-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218674783 NXMYPKUHWMEVAE-LQWHRVPQSA-N 453.919 3.881 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1C 260752498 YPHWNIOCECSCAS-SFHVURJKSA-N 453.564 3.598 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)NC1=S 408903812 ZULACGCBOLTUFS-XNTDXEJSSA-N 475.339 3.980 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)o1 409123351 FUSPAHQOAYJLSR-BOPFTXTBSA-N 465.940 3.849 30 40 JHEB N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O 409210309 JHJJYMHJMCGLOE-LPYMAVHISA-N 470.460 3.808 30 40 JHEB CO[C@H]1[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@@]2(CO2)[C@H]1[C@]1(C)O[C@H]1CC=C(C)C 2060999591 NGGMYCMLYOUNGM-FCFMKWFWSA-N 458.551 3.915 30 40 JHEB N#CCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccc(F)cc1 3241832 AAGZUMKPTSVZPG-UHFFFAOYSA-N 486.352 3.714 30 40 JHEB N#CCCN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 8824787 ZKIQKKZGCMKMQO-UHFFFAOYSA-N 465.289 3.633 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1 9291557 PCYMDNFXDMKXEF-HJPURHCSSA-N 459.502 3.581 30 40 JHEB C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 12363833 LWGMZSXGBRSPCX-LFNVBFKESA-N 477.564 3.825 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl 95948599 FUSVVWLSYADYAJ-NRFANRHFSA-N 466.925 3.999 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101303767 JEKVENQVWODFJR-MGKMZIABSA-N 473.378 3.977 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC 409091719 RPSNRDCXDJVUQS-VBKFSLOCSA-N 463.939 3.708 30 40 JHEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C=O)C[C@@H]3O[C@@H]1CCC[C@H](C)O1 613836154 BZLFLVXUIJQJQK-DSIZOQBWSA-N 466.486 3.616 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)=O 1531326581 IVCWETKRDDCBKL-FSJBWODESA-N 458.312 3.928 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC 4764627 KULNVWVBYVBWKQ-XDCJIHQESA-N 471.550 3.659 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9349439 QNOURADDPYBXGZ-MOPGFXCFSA-N 456.589 3.518 30 40 JHEB C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@@H]1COc2ccccc2O1 9994670 OHQGZIOGBMGAPL-NRFANRHFSA-N 479.562 3.516 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 10002808 CNOLHYMXRIBCOG-UHFFFAOYSA-N 495.605 3.759 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)c1 11421327 KGIAYIKIPNLCSW-FQEVSTJZSA-N 470.591 3.872 30 40 JHEB CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(c2ccccc2OC)CC1 12524706 JMRGYSJIBZRAPH-HIXSDJFHSA-N 461.360 3.568 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 13127362 RONVDSPJPCMQOL-HSZRJFAPSA-N 468.550 3.720 30 40 JHEB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1 58197648 JBEITZCEKYQQGC-RCZVLFRGSA-N 458.543 3.601 30 40 JHEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 101311751 FGFJQBSRVKZQBH-GODLJXQASA-N 472.432 3.736 30 40 JHEB C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083746 JCNVOHAKLLIISY-KHESLQRKSA-N 468.000 3.621 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OCC)cc3)o2)cc1 408774942 DRSUTIMKKMLGIT-CVKSISIWSA-N 463.490 3.861 30 40 JHEB COc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 408922091 DCWYJDLDEYQWDW-FYJGNVAPSA-N 472.435 3.725 30 40 JHEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1 2421409 ZXQSSLMYLYAIGO-ZMOGYAJESA-N 463.544 3.952 30 40 JHEB CNC(=O)c1c(C)nc(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(C#N)c1-c1ccco1 3423511 IOPZPXKVPHWFPB-UHFFFAOYSA-N 496.545 3.638 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 8845706 NMUUUVZKZNZJPB-NSPYISDASA-N 478.486 3.861 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1 8862495 FSFBLGZXOLEGGA-BTYIYWSLSA-N 480.546 3.502 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C 9008418 YMUNSRIYMQACNB-OAQYLSRUSA-N 487.984 3.992 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21 9222946 MJXGZDBNTSBZFV-XAYXJRQQSA-N 470.489 3.669 30 40 JHEB COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13801862 OEQMOXBXERJHBB-QFIPXVFZSA-N 457.578 3.849 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc([N+](=O)[O-])c1O 14408177 MQYRDFOKRZXFNT-ZJXVDOQHSA-N 483.480 3.925 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 16732882 MYXDXYSQCUVFQP-WMZHIEFXSA-N 467.518 3.947 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 18198245 DFWATMYSVFGIAM-FPTDNZKUSA-N 477.477 3.628 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 20219814 BCXLYUFCZJSWJQ-HSZRJFAPSA-N 494.544 3.989 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20264805 ZOYQGFGGSKCDGS-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB O=C(C1=C2SC=C(c3ccc(F)cc3)N2CC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 33463063 LKXXRKDWPQAJCO-UHFFFAOYSA-N 490.553 3.831 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C 102856547 CWENZUWTBZBKGE-ZHHPLPSFSA-N 451.567 3.942 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)oc12 102933029 WHNOMLBMOWTYMK-ZHHPLPSFSA-N 494.519 3.725 30 40 JHEB N#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@H]54)[C@H]3C2=O)sc2c1CCCC2 103520529 BOGPDTNBBYAQKN-IAUVXFCSSA-N 488.525 3.581 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 139067413 SJPWJSOQEIUQRL-RUGRQLENSA-N 471.550 3.746 30 40 JHEB C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O 257641827 YBGBNHHXOJXFNM-BTAKJAPFSA-N 460.611 3.926 30 40 JHEB endogenous,in-man C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OC)c1O 409211639 NJLKRIXQJCTAHT-UNOMPAQXSA-N 454.504 3.813 30 40 JHEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1cccc(F)c1 409351401 SUEOHGZYGXZBIP-UHFFFAOYSA-N 466.856 3.794 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1 409405214 NKTIKEHRQROZBT-BIPCEHGGSA-N 483.278 3.686 30 40 JHEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 8845148 UPGDIPVUJXTOEF-XMMPIXPASA-N 471.513 3.697 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9087795 RETJHALKTVDBMZ-OAQYLSRUSA-N 464.430 3.984 30 40 JHEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1/N=C/c1cccs1 9493118 SRTJARWAGFUBRZ-YLHWLSMPSA-N 451.371 3.803 30 40 JHEB CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1 9579694 NJTZMYUFDAGRHO-UHFFFAOYSA-N 471.579 3.856 30 40 JHEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCCOc3ccc(C#N)cc3)c2)cc1 14076300 OYHHNGJAHGHBCM-UHFFFAOYSA-N 452.488 3.603 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1OC 19938483 RRRWFJPPLSMIKH-CRICUBBOSA-N 494.588 3.947 30 40 JHEB CCOc1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 20171396 HVUDZIFALFQCEY-NRQRNVFDSA-N 476.573 3.786 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20176409 MOVVIJGIZDVNGR-YTJPUZGESA-N 485.577 3.667 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc12 20219414 LJJLYZLKYHPYDW-OAQYLSRUSA-N 479.489 3.880 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20266643 GGVFIGADMGFTJQ-MZNJEOGPSA-N 464.562 3.939 30 40 JHEB CCOP(=O)(OCC)c1nc(/C=N/Nc2nc(-c3ccccc3)cs2)oc1N1CCOCC1 28629416 HWDIVTDWYNPNJC-HYARGMPZSA-N 491.510 3.972 30 40 JHEB O=C(CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 100014798 PDKIOJMIJUXCND-UHFFFAOYSA-N 450.491 3.693 30 40 JHEB in-vitro C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2Cl)S1(=O)=O 224586636 ZEOPNVXTBPSKSO-UHFFFAOYSA-N 492.981 3.619 30 40 JHEB CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533646 OTISSVUPJCZLPE-PXAIHJKBSA-N 496.652 3.724 30 40 JHEB biogenic CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 253617963 DGYSDXLCLKPUBR-GTGXSGRTSA-N 486.605 3.870 30 40 JHEB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccc(I)cc1 408528328 AXAPDMQNKAWNHA-CQSZACIVSA-N 467.650 3.546 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC 408693869 ADDCTDNTTVLZDY-XNTDXEJSSA-N 463.328 3.817 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccccc1Br 408741553 MSMGZUOFPRAHMA-IDTCLIEOSA-N 481.169 3.978 30 40 JHEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)cc1OC 409211894 ONYIWBHHWOEJTN-LZYBPNLTSA-N 482.352 3.705 30 40 JHEB COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c(C)c1 409381063 DMHQECJHQNCDIH-ZMOGYAJESA-N 475.339 3.532 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(OCCO)cc3)C[C@H]1C)C2=O 604405378 RQZFIAHOQWWIHV-OZAJXLCCSA-N 473.909 3.647 30 40 JHEB biogenic CCCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 9007847 HAGVHELLGHRLTB-BUANBSPESA-N 497.592 3.580 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 10002792 MUZJQBJPVHYREV-UHFFFAOYSA-N 495.605 3.759 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@@]12C(=O)N(C)c1ccccc12 10339255 URQHXTQMBDYFNQ-QWXGXRTQSA-N 478.932 3.719 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 17045716 SYPDVLDUMJAFPD-JOCHJYFZSA-N 455.507 3.636 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 35521034 ZQYFALOTDQCFPJ-YIEPVFBUSA-N 479.529 3.785 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC 35898329 RLFAZIBMJGJECW-ABTLNGFYSA-N 471.550 3.659 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 101313820 CEFFUTUUEMQSJX-IYGWJSLMSA-N 462.546 3.558 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102009049 BEBQZTNQSLLUQZ-RBQRDFNRSA-N 487.618 3.995 30 40 JHEB 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](CS)C(=O)O 252347006 RMDHGXDQIQAJFN-QAIBNKEFSA-N 491.650 3.710 30 40 JHEB COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCc1ccc(C(=O)O)cc1 409079151 KCTXXQXUYMMSJS-CHHVJCJISA-N 493.253 3.893 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC#N 409157721 NJGHMOPTINGQTQ-MOSHPQCFSA-N 451.504 3.971 30 40 JHEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289430 MQXCGFLIABKQBI-UHFFFAOYSA-N 464.478 3.786 30 40 JHEB NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)C2=C(O1)C(=O)CCC2 8767538 LYXPUBKJZDBTFN-XMMPIXPASA-N 495.329 3.590 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC(=O)O 100215586 DXGBYWRSUJBUJJ-LJQANCHMSA-N 484.302 3.654 30 40 JHEB C=C(C)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 12781085 VWACJQHSJDBZHS-UHFFFAOYSA-N 489.981 3.696 30 40 JHEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(NC(=O)C(C)C)[nH]c3=O)N[C@@H](C)[C@@H]2C)c1 8384329 UUZCQQBZJXZSFQ-OALUTQOASA-O 483.637 3.862 30 40 JHEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)C1=O 409137561 VWTQRPUIPJTITL-BKUYFWCQSA-N 466.519 3.508 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC 9339598 SKLBIMONRTVIQY-WOOAAIBNSA-N 473.595 3.541 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1I 408822728 LYVVTSGZBHFIQL-XFFZJAGNSA-N 478.105 3.732 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O 409057974 XEJQQSFMJXEGBG-WQRHYEAKSA-N 498.513 3.869 30 40 JHEB CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409357065 IJVQJNBHYBCKMP-UHFFFAOYSA-N 450.278 3.622 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1 409059546 QOICLXXNPWPLHT-AHOKVHNWSA-N 454.504 3.949 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(Cn4cncn4)cc3)C[C@H]1C)C2=O 524731943 QAGMLHFRZHIPBC-PWECECGKSA-N 494.935 3.916 30 40 JHEB biogenic CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 34688245 VCPCJKKYEPENLL-UOSAEHAVSA-N 479.529 3.748 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 33834410 SCCHKZZHAYOHRT-HNDQOOCDSA-N 456.495 3.550 30 40 JHEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 16136749 VBCDHDNBLXTHCS-KZKMUKRCSA-N 475.368 3.798 30 40 JHEB C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1 9124895 SGBFKCWFMCJMLO-UHFFFAOYSA-N 482.480 3.546 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(C[C@@H]4CCCO4)c3nc12 9222221 YHXAFDIUGAATPB-GDTCTMAWSA-N 499.958 3.802 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC 9311335 KNQJKUKLDOOCQJ-GDNBJRDFSA-N 473.348 3.854 30 40 JHEB O=C1C(NS(=O)(=O)c2cccs2)=C([n+]2cccc(Cc3ccccc3)c2)C(=O)c2ccccc21 95346064 ZHTWNJMWIAWQEE-UHFFFAOYSA-O 487.582 3.853 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702613 LUBRWOXHQYWJTM-NRFANRHFSA-N 470.478 3.702 30 40 JHEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 409288055 CEPKYOGKAAXKIN-UHFFFAOYSA-N 461.272 3.787 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409357209 PJDWHVLDBHFODZ-OAHLLOKOSA-N 466.523 3.594 30 40 JHEB O=C1C(/N=C/c2cc([N+](=O)[O-])ccc2O)=C(/N=C/c2cc([N+](=O)[O-])ccc2O)C(=O)c2ccccc21 9183442 QZCNBQAAUIFJTJ-KOZSXFMUSA-N 486.396 3.743 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)c1C 9334217 MQTLNRHMXFGASF-BUANBSPESA-N 497.592 3.580 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9464868 MSPXACGGGRNXCU-DEOSSOPVSA-N 473.481 3.951 30 40 JHEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCC(Cc2ccccc2)CC1 12421117 QHNDCKSVUZTFJH-UHFFFAOYSA-N 492.601 3.693 30 40 JHEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 16008114 CJIJXAOIKJJXIC-UHFFFAOYSA-N 459.018 3.509 30 40 JHEB CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 17287190 KVXVORMCVGVFNB-KRWDZBQOSA-N 457.552 3.862 30 40 JHEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219652 BKIRLRRJQGLMNR-DEOSSOPVSA-N 460.530 3.625 30 40 JHEB CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 100071427 ZICANJQMNHYJGP-SELCWUDQSA-N 477.742 3.660 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102924814 IAFCHSSIPRONSE-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 107997712 MPWHRTCRWYTCNN-INIZCTEOSA-N 481.578 3.703 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1 409408858 ZQBKTJMTADONSD-WZBLMQSHSA-N 482.880 3.975 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2055418 KIVAHOZXYXRDFW-NRFANRHFSA-N 459.539 3.506 30 40 JHEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1 2227995 ZRULWMLYTMHRKR-UHFFFAOYSA-N 457.943 3.526 30 40 JHEB Cc1c(NC(=O)c2cccc(NC(=O)COc3ccc(C#N)cc3)c2)c(=O)n(-c2ccccc2)n1C 9056567 JCCMVWBAIIEOKZ-UHFFFAOYSA-N 481.512 3.626 30 40 JHEB O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccc(F)cc1[N+](=O)[O-] 9127137 PKPXLJUTMSFQGR-BQYQJAHWSA-N 455.320 3.586 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C 9192779 JNCDDEHHYFWXTE-HSZRJFAPSA-N 489.528 3.990 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(C2CCCCC2)c1C 9746760 ISSWVKQJXLDCHY-UHFFFAOYSA-N 451.556 3.894 30 40 JHEB CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 19727295 SJPWJSOQEIUQRL-CXCFMMHZSA-N 471.550 3.746 30 40 JHEB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 22699847 YOROMCUQUMIFJE-FDDCHVKYSA-N 484.622 3.721 30 40 JHEB CC1=C[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881225 FGLNEPCTWIUYTG-LSQMVHIFSA-N 480.634 3.793 30 40 JHEB biogenic,in-vitro O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 32634121 KJPWSYCHWRWARQ-JFOZHCFESA-N 455.388 3.838 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 36037434 UHACTSFCGPUNLY-DQLDELGASA-N 467.543 3.690 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c3ccccc3ccc21 100909613 BTMZNBJHXFOFNE-QPLCGJKRSA-N 493.610 3.804 30 40 JHEB Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4cc3n2C[C@@H]2CCCO2)cc1 101110484 PLMHQYHSAQOYQH-ZHLRLBJSSA-N 452.514 3.663 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301391 XELPLLAYOKGQOU-UIJGKTELSA-N 475.611 3.516 30 40 JHEB CSc1cccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)c1 101562916 HDPFFBJKKHUBBD-YCBMQGOFSA-N 483.615 3.880 30 40 JHEB COc1ccccc1N/N=C1/C(=O)N(c2ccccc2)C(=S)N(c2ccccc2OC)C1=O 104142319 NZEPVKHIFILLAI-QLYXXIJNSA-N 460.515 3.837 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)s1 225157934 ZHZBZWQLCFVIBN-UHFFFAOYSA-N 490.632 3.967 30 40 JHEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc(Br)c4)c(=O)n32)cc1 408731246 ZGPSAKZHMCZSFX-SRKIZSPNSA-N 483.387 3.595 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)NC1=S 408903142 PWIDGQAASJTNQB-LICLKQGHSA-N 482.359 3.712 30 40 JHEB CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc([N+](=O)[O-])cc1OC 409065171 DTLPZDSOCRKERV-BYFAHHBGSA-N 457.464 3.934 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409343362 GZAVJJDXEKGACR-OAHLLOKOSA-N 456.597 3.759 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC#N 409346266 LXXZNHBNPBISEZ-UHFFFAOYSA-N 477.702 3.701 30 40 JHEB CC(=O)Nc1ccc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 3379957 DTOCUCDFDJCLTD-ZDUSSCGKSA-N 457.577 3.977 30 40 JHEB O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 8763911 SHWIONPIUOUFNT-FQEVSTJZSA-N 460.398 3.782 30 40 JHEB in-vitro COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1 9096817 KAQFWSXNZSHZSI-HYARGMPZSA-N 456.480 3.859 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 9534052 ZTPCBMOVCPAVAJ-HXUWFJFHSA-N 480.615 3.932 30 40 JHEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 13845617 BNRUYDHXOMOTKX-UHFFFAOYSA-N 455.496 3.691 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 25969526 FPHPDNZLIVXDOR-UHFFFAOYSA-N 454.470 3.559 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32505183 ZGSUCKJPRFKYNT-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32506598 JCYUIBDAFWDPJH-HIZVNPMFSA-N 485.414 3.846 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32507626 MNVVRFMARISDKD-XWGOGYMWSA-N 499.839 3.947 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102544874 WACSGWLGYIKEDN-ZHHPLPSFSA-N 499.560 3.959 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102928688 FLEWEFSITKSAOY-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 408989957 JOSDBFITRHYIID-ATVHPVEESA-N 490.526 3.996 30 40 JHEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 8845149 UPGDIPVUJXTOEF-DEOSSOPVSA-N 471.513 3.697 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316339 OOKHDCKTJHPMDU-PPFPCCQSSA-N 464.996 3.583 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c1 169939214 IBRLBDHIFKXYQN-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@@H]1COc2ccccc2O1 218494443 GSWJHCQDTGQYGC-OAHLLOKOSA-N 484.375 3.925 30 40 JHEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1OCC(=O)O 408749895 USAJRBRBVIMWQW-FRKPEAEDSA-N 463.855 3.612 30 40 JHEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409284727 VPHABYRXRHAPOD-UHFFFAOYSA-N 498.495 3.573 30 40 JHEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1 409361414 SIRVNYCUUXFLLI-UHFFFAOYSA-N 485.496 3.999 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2805690 CGUHWNAREWAALB-ZHRRBRCNSA-N 452.463 3.739 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1cc2ccccc2o1 8893271 RDAJRVKCCNBVEN-QFIPXVFZSA-N 466.921 3.997 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 9323852 WJEDQOPZIPLICY-LICLKQGHSA-N 487.306 3.814 30 40 JHEB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1 13038131 FBZZKGNIMNFLOO-UHFFFAOYSA-N 488.613 3.650 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 16741847 MCUVRUONJVXYJT-XMMPIXPASA-N 473.529 3.943 30 40 JHEB C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 20168907 FDTWMLXLZOZZDA-IBGZPJMESA-N 455.511 3.519 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 20265284 AGCQEDXCJMPGRZ-XMMPIXPASA-N 498.576 3.686 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506417 IOXZOKHZJIBXQQ-GAMBYUGMSA-N 468.522 3.858 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N\C(=O)c1ccc(F)cc1 96835606 GBAORMVYBUWYSJ-QLTSDVKISA-N 463.472 3.644 30 40 JHEB COCCCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1 100974622 MCYSHIDIUMRPSY-REHDBGDWSA-N 467.572 3.933 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1 102489862 HXFUENUJEMBOFJ-IUKMQXEJSA-N 493.604 3.713 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1C 102872605 KOGVPGZODLVKAU-HFEWCJDKSA-N 494.523 3.656 30 40 JHEB CCCCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c2ccccc21 102952286 BAZXBWUOSRMWAM-FLFQWRMESA-N 473.555 3.588 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)S2)cc1 408756514 ZOUJZIKPGPGTKN-DHDCSXOGSA-N 482.299 3.906 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 408804850 ZSGUZSLIAFSEOX-GZTJUZNOSA-N 456.882 3.979 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408891284 OCBBDSPPCNXPBW-OEAKJJBVSA-N 494.978 3.737 30 40 JHEB O=C(COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1 409409182 UBXWOYWMQFFSSQ-QSCAOHDJSA-N 465.509 3.998 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC 8988107 YEGRYSCZMDCJJC-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2sc3c(c2c(=O)n1C)CCCC3 9666113 KICPPPFTZZCNAO-UHFFFAOYSA-N 460.606 3.858 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1[C@H]1COc2ccccc2O1 9831827 BOFASPZPFDNDBW-OAQYLSRUSA-N 491.573 3.600 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13858213 CSGKFMSMGZDEMT-UHFFFAOYSA-N 461.971 3.683 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 17162766 APWKKSQNTHIQKB-QHCPKHFHSA-N 468.550 3.551 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20134431 CMTZIISJNXGVPB-QHCPKHFHSA-N 464.518 3.980 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCCN3CCOCC3)nc(=O)c1[C@H]2c1ccc(F)cc1 20181730 JESXYHLOSMLRSV-IBGZPJMESA-N 484.597 3.534 30 40 JHEB CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N(C)C)c1 59490055 HBQYWURRPQTSCL-XQNSMLJCSA-N 459.572 3.652 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(OCC)c1 408842974 PTXDBQPNCUEJHH-QFIPXVFZSA-N 463.486 3.680 30 40 JHEB C=CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409341031 CAEQJHHAFQHCOI-UHFFFAOYSA-N 464.703 3.974 30 40 JHEB COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1 1293862 WPQDNEZMTXIIJO-YJCKXXIQSA-N 451.335 3.952 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 1461120 YXKPYDKWPRTDEF-GTUCUNSHSA-N 471.550 3.659 30 40 JHEB Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC#N 9138227 ICWJJSDMJYOSCA-QZTJIDSGSA-N 465.575 3.733 30 40 JHEB CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1c(F)c(F)c(OC)c(F)c1F 12977583 MPMYNHAUTNBCGW-UHFFFAOYSA-N 488.381 3.920 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)c1 32506411 UQQWZYSMGWDJAG-SUCZBDQYSA-N 468.522 3.858 30 40 JHEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1 105757262 RBXRMKUNFWPYIS-TWMRLEJJSA-N 486.550 3.990 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 225498424 HFONFKBAMVCWST-GOSISDBHSA-N 488.616 3.720 30 40 JHEB Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(I)cc3C)C(=O)NC2=S)cc1 408763931 GMKHYQVXFJSUKG-SBUZPKSBSA-N 477.327 3.674 30 40 JHEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408822630 CLNYSZFZQQDQAK-LWUPDDLQSA-N 496.592 3.585 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 409052548 UUJLQLMQKIFKAT-UYRXBGFRSA-N 453.516 3.961 30 40 JHEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409088981 IAWOCHOLLMNSGK-UXEZBEGFSA-N 483.480 3.838 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc12 3292038 JJJIZZGMMPKVCN-UHFFFAOYSA-N 459.453 3.980 30 40 JHEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1OC 8818485 UGWWPKIBOIYZBS-JFLMPSFJSA-N 487.541 3.899 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 9177859 VWDHQFWFYSUEOR-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 12849400 LFQFJBBZKICTPX-UHFFFAOYSA-N 453.608 3.915 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 16753231 JDTSZDWMUITLAS-WRHNGFHOSA-N 470.525 3.821 30 40 JHEB biogenic O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32639236 YGWRTQYCTHSODQ-FBILQTODSA-N 471.387 3.674 30 40 JHEB N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)CN1CCC(NC(=O)C2CC2)CC1 65453173 BFXPZGVDZVIDCP-UHFFFAOYSA-N 454.518 3.640 30 40 JHEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCC(=O)Nc2ccc(Cl)cc2)c1 409408875 RXPJIYSQKHBWBZ-FLBGIQCYSA-N 492.963 3.565 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(Cn4cncn4)c3)C[C@H]1C)C2=O 604406354 PWNWYTSMWWSZQG-PWECECGKSA-N 494.935 3.916 30 40 JHEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 8383917 UOICDYGANCZNMU-IQMFZBJNSA-N 497.544 3.651 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)cc1 9046874 SXJDMPOIZWQHTJ-MRJHHRETSA-N 458.942 3.731 30 40 JHEB O=C(CCN(/N=C/C=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 9850737 RQMINGNREZFKFC-MPRFVGHVSA-N 464.591 3.976 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nnc1[C@H]1CCS(=O)(=O)C1 12784562 CNYXCLGEVHEBPS-SFHVURJKSA-N 470.620 3.749 30 40 JHEB C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1 14921279 ZFXQZADDYNTGAL-VULFUBBASA-N 463.458 3.868 30 40 JHEB CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O 35898382 SJPWJSOQEIUQRL-NUGMEJGNSA-N 471.550 3.746 30 40 JHEB CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 98023328 KJSSSVNDMZTHSM-KRWDZBQOSA-N 495.045 3.969 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1 102581464 YTHWLPINFJFTSA-MRJHHRETSA-N 464.430 3.827 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 102718982 MBJHNYACYHXXIB-JBCNATCCSA-N 450.447 3.635 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Cl)c1 409277640 CEMBXXQSTJGCFZ-SNVBAGLBSA-N 464.703 3.855 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1 409363854 VKDZJRFLKFBPTE-UHFFFAOYSA-N 476.464 3.540 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1Cl 9174295 RHJUXSVHCDMVGZ-MRJHHRETSA-N 458.942 3.731 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 9357336 YPTXIRBWNLMZCC-OAQYLSRUSA-N 498.944 3.779 30 40 JHEB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1C#N 9985407 ZXCHNKQRCIPROQ-UHFFFAOYSA-N 457.552 3.538 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 18246938 XZOONSALVBJOBV-DRGFOCDESA-N 457.577 3.507 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@@H]2c2cccc(Br)c2)cc1 66088837 CKAKSIHLUITNLQ-LJQANCHMSA-N 476.323 3.655 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 137582289 YXKPYDKWPRTDEF-RUGRQLENSA-N 471.550 3.659 30 40 JHEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)ccc1OCC(=O)O 408748255 AXIBDOCLUHCTSQ-VCHYOVAHSA-N 457.464 3.657 30 40 JHEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc2c(c1)OCO2 408748320 BVAGYBJPQFERIX-VIZOYTHASA-N 450.257 3.912 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)NC1=S 408903335 RAVISWQZTQVRMO-MHWRWJLKSA-N 487.375 3.849 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1 4787293 IGVFMMYSNNMKMI-OAEOJWKDSA-N 491.540 3.627 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 6498870 DXRRKMXJKUHOAX-QFIPXVFZSA-N 455.507 3.803 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1 8892728 XAYHVSDLBHKQJE-QFIPXVFZSA-N 466.921 3.997 30 40 JHEB CCCc1nc(N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)c(C#N)c2c1COC(C)(C)C2 8990668 ODAFZTNNJWNYFZ-UHFFFAOYSA-N 477.609 3.526 30 40 JHEB COc1ccc(Br)c(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1 12419816 WAOZTRDHUAZUQI-MFKUBSTISA-N 498.385 3.537 30 40 JHEB C/C(=N\OCC(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2 12871953 UWPBXUHFVCUKJK-MTDXEUNCSA-N 476.485 3.917 30 40 JHEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1 13806177 XXOCMRUCIZRFLB-MWIPLEBISA-N 495.604 3.678 30 40 JHEB CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1 13811306 GOCGEOQDUYHLDF-WQVDJDJCSA-N 473.579 3.501 30 40 JHEB Cc1cc(I)ccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)NC1=O 13895259 GMSBXIZEOCJRHU-OAHLLOKOSA-N 465.316 3.848 30 40 JHEB COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC 20151443 SIMKLDFYMJOQMU-UHFFFAOYSA-N 460.534 3.793 30 40 JHEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@H]12 20612078 BCPXYVPYKUKQAX-RRUKBSFVSA-N 452.595 3.847 30 40 JHEB biogenic C=CCn1c(C2CCCCC2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S 25479873 PSBCLRQHEXZBOH-UHFFFAOYSA-N 475.684 3.920 30 40 JHEB C#CCNS(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)Cc2ccccc2OC)cc1 30476538 ZWJDYZDGJCCHBK-UHFFFAOYSA-N 454.573 3.511 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 33834302 QELDAYDXUHGIPF-XTDINYQCSA-N 476.913 3.814 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101307440 OSVSZCXVCDXOKE-DGJSXLQFSA-N 464.996 3.583 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311931 CFHOWBIXZOYDKN-MGKMZIABSA-N 473.378 3.977 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 137578274 RLFAZIBMJGJECW-RUGRQLENSA-N 471.550 3.659 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 223888792 ARNWNNHJUSMQEB-SFHVURJKSA-N 488.616 3.720 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC 408767087 VNRPTAKISPYMJL-SFQUDFHCSA-N 483.318 3.835 30 40 JHEB COCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(OC)cc1 408931705 PFQOZBBTDQKSAG-FTJNEJEMSA-N 498.561 3.690 30 40 JHEB CN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 409107009 ODHXYEFOSFGEAO-YJMOJNCUSA-N 464.591 3.594 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nnc12 3286132 KVFUDNPSIWXUAL-GOSISDBHSA-N 477.590 3.803 30 40 JHEB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1N1CCOCC1 8719609 OVWMCNDPLKVVNA-UHFFFAOYSA-N 494.646 3.955 30 40 JHEB COc1ccc(CCn2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1OC 9156357 ZPWNZJPLXQCSLQ-UHFFFAOYSA-N 478.516 3.570 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)c1 9301891 RWQSNJOBVWTUEH-ZHHPLPSFSA-N 494.544 3.832 30 40 JHEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 13570630 QCFNGYMAVUOMCS-FUHWJXTLSA-N 466.342 3.759 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 20561470 YPFQWSAIHWNSJP-ONTRVFCTSA-N 475.969 3.923 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101055930 QGLJRLACYOCSEB-XSWUKWCZSA-N 479.421 3.981 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1 101303242 NTJBPWACUZEZDW-RRQHQGNBSA-N 464.996 3.501 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 102369079 OMMADIUOZJUVFV-NXLSWJSLSA-N 482.552 3.757 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102490866 PPXTXCFPVKUIEK-MRJHHRETSA-N 458.942 3.731 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102518145 HXQGQUPAJCJDOD-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102529827 CUTCPWLJNGMNFI-AYWGPLOBSA-N 468.550 3.521 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1 102581457 YTHWLPINFJFTSA-JBCNATCCSA-N 464.430 3.827 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 102797561 LWTVQPJNDQKDIV-AYWGPLOBSA-N 460.486 3.816 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)C)cc2)cc1 102867128 KPHGMFBYWMEMFX-AYWGPLOBSA-N 453.535 3.639 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 217926244 PUTYMUPCTAJNCA-WFXMLNOXSA-N 453.919 3.881 30 40 JHEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 408939950 NHMCODITKLOTAP-OVCLIPMQSA-N 466.309 3.850 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409354779 ADTLZSVYTUEGFK-INIZCTEOSA-N 480.550 3.903 30 40 JHEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)cc1OC 1413339 LLHDQSINGQRAGN-NRFANRHFSA-N 450.516 3.981 30 40 JHEB O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1 6473873 GJSQVQUKCXYAMW-YZSQISJMSA-N 485.504 3.710 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C 8837809 KZXMJXVMYYEJEK-NRFANRHFSA-N 487.984 3.992 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C 9160165 LVVUUKPTMCCADF-QFIPXVFZSA-N 476.533 3.673 30 40 JHEB COC(=O)C(C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)=C1Nc2ccccc2N1 13074988 GSMGIMPBPFIHAX-UHFFFAOYSA-N 485.953 3.631 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F 20292520 FKHJCQRXBSGJMU-QFIPXVFZSA-N 454.498 3.517 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21 32504919 QOXDREMOAUWDGX-FYSZDROOSA-N 464.996 3.501 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)c1 32507286 CYBWPTLFDYMBCG-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)cc2C1=O 32869110 HAOVUDOAPBDVLF-HNNXBMFYSA-N 467.547 3.836 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1 102488824 IUQBENFEOBZCSN-GROYHEBESA-N 468.487 3.856 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC 102881416 DRYFFEDWHALNMJ-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 102892985 YRIWHPQLKQLAFY-MOBKVPTQSA-N 455.507 3.648 30 40 JHEB CCOC(=O)COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384393 GVYPYXYFENGNNI-CVKSISIWSA-N 472.457 3.796 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2106872 WONPPVHNQVJAGF-VOMPUTFMSA-N 454.935 3.519 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 8845707 NMUUUVZKZNZJPB-WYRIXSBYSA-N 478.486 3.861 30 40 JHEB COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 9850476 AYNMKNWUJUNNOK-VFOOBRQFSA-N 495.342 3.890 30 40 JHEB CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OCC 13099002 KTDGYFZYYBMDPC-UHFFFAOYSA-N 459.568 3.987 30 40 JHEB COc1cc(/C=C2\CCC/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1OCC(=O)O 15930047 DFGHDLNUYOKKQK-XOBNHNQQSA-N 482.485 3.851 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 20057788 AARHTLLGBBRHFJ-RUZDIDTESA-N 494.588 3.785 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20264412 VKDBVQCMGKVUOZ-XMMPIXPASA-N 498.551 3.534 30 40 JHEB COC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 100140663 JUZOXXQSMUMIGZ-MEFGMAGPSA-N 464.474 3.983 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319111 XQCIHKIDXMLYQT-KDAGDKNYSA-N 457.621 3.756 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102883997 IJTPFGBTQCTRIK-GROYHEBESA-N 497.460 3.912 30 40 JHEB COc1ccc2c(c1O)[C@]13C=C(OS(=O)(=O)c4ccc(C)cc4)C=C[C@H]1[C@@H](C2)N(C)CC3 104003049 XGADJFSQHMBDSQ-BPYKYCOYSA-N 453.560 3.683 30 40 JHEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2C)N(C)C1=O 408932829 ZQWFUBYTBLIHIP-BUCZYZBOSA-N 454.504 3.869 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H](C)c3nnc4ccccn34)C[C@H]1C)C2=O 604405079 VSROOSXLAHBLRL-FPJCUDJDSA-N 482.924 3.557 30 40 JHEB biogenic COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 9111031 WZZRYUIOJCURKV-DEOSSOPVSA-N 498.551 3.532 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9186556 QTFQAZLQWIYWIQ-SBXHHDGASA-N 464.562 3.573 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9242673 PBCWFIIRFHIKDS-MPBGBICISA-N 491.525 3.739 30 40 JHEB Cc1ccc2c(c1)CCCN2CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13061800 OCVATDATIPLRIB-UHFFFAOYSA-N 454.596 3.637 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 13120459 XRORJBCOFPXTQD-NRFANRHFSA-N 458.917 3.780 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13678717 QLJMCYLJSDKLMG-UHFFFAOYSA-N 455.561 3.741 30 40 JHEB Oc1c(I)cc(I)cc1/C=N/c1cccnc1 16429881 YZNPBFSMLGYRMU-OMCISZLKSA-N 450.017 3.747 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20172044 HODQZSNRKQWKLY-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB CCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1-c1c(C)cccc1C 33658150 VNNRYCVMANTZHU-DLHBZIMTSA-N 497.567 3.537 30 40 JHEB CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)c1 36397560 IEPHDOAOVRCODW-LKUDQCMESA-N 454.577 3.804 30 40 JHEB COC(=O)CCCN1C/C(=C\c2csc([N+](=O)[O-])c2)C(=O)/C(=C/c2csc([N+](=O)[O-])c2)C1 98009422 MWISDFDCBKFKSW-IAGONARPSA-N 477.520 3.931 30 40 JHEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 106340715 SWDNLVJVNOMMMY-YPAWHYETSA-N 455.470 3.556 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 224823935 IKXOZWMUCRRQMD-UHFFFAOYSA-N 490.632 3.967 30 40 JHEB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 409031211 JIJWYUNSSNIZRM-XSZPGNIMSA-N 479.561 3.823 30 40 JHEB C=CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC 409340986 CXJBVKKXQUUJPZ-UHFFFAOYSA-N 491.285 3.552 30 40 JHEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cc(C2CC2)nc2c1c(O)nc(=O)n2C 604101962 DSZNLJFJIQIYMO-UHFFFAOYSA-N 468.473 3.531 30 40 JHEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)c1 1785030 TWECKLWXHJNGGP-LGJNPRDNSA-N 473.514 3.601 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1 4765354 WAKDZFYFKWNUJD-YIKPVDIZSA-N 499.560 3.508 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1 8767891 DDJOBWYESNYZTR-HSZRJFAPSA-N 494.979 3.597 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 8858436 WMKPFSFHUIVQPZ-QFIPXVFZSA-N 470.591 3.838 30 40 JHEB C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 8868739 WAMKOBBWSIXATJ-UHFFFAOYSA-N 485.975 3.625 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1 12378678 SQAIFQYGQRLNDY-ULJHMMPZSA-N 452.466 3.944 30 40 JHEB COc1ccc(-n2c(C)cc(/C=c3\sc(=C(C#N)C#N)n(-c4ccc(C)cc4C)c3=O)c2C)cc1 13115255 RHDDSRGTNWAURM-WGARJPEWSA-N 480.593 3.959 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13506357 PIEZCYLFBUYMFP-OAQYLSRUSA-N 459.999 3.946 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 16734813 HNOITDQCKZECOW-XMMPIXPASA-N 492.572 3.958 30 40 JHEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1 59536702 XSZBHVPRXMAGTF-LSHDLFTRSA-N 487.338 3.836 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 102505042 DWKMBMKWPSKSFP-LFVOPCPISA-N 460.324 3.834 30 40 JHEB COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Br)cc2Cl)C1=O 408535254 NINFNOKVSJTYGP-LLVKDONJSA-N 450.676 3.713 30 40 JHEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O 409228898 GUIKMQDNRUMUQL-SIFMURAYSA-N 494.617 3.602 30 40 JHEB O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1cccc(Br)c1O 2275490 MTQDDJWCHIISRU-QPSGOUHRSA-N 462.101 3.991 30 40 JHEB O=C(/N=C1\c2ccccc2CN1c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12562787 JWBZZNVICSVYLF-ZZIIXHQDSA-N 497.523 3.593 30 40 JHEB C=CCNC(=S)N1[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@H]2CCCC[C@H]21 16756330 YFTWRVRQHXXSJK-ZRBLBEILSA-N 478.618 3.980 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 18198127 FHGAOYWCDNPZMK-FPTDNZKUSA-N 477.477 3.628 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20310576 XOSKYDJWVXSGHB-QHCPKHFHSA-N 498.576 3.647 30 40 JHEB N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1cccc(O)c1 20813178 XBQHFFKABMTQHS-UHFFFAOYSA-N 454.467 3.861 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24193141 WIFXNPWPVUWLQQ-HHHXNRCGSA-N 461.562 3.518 30 40 JHEB CCOc1cc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC 58306436 IHKCVDOAMPNEMQ-QFIPXVFZSA-N 451.475 3.744 30 40 JHEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1 101062545 HEYIWBWNVHCHPT-WOOAAIBNSA-N 450.292 3.861 30 40 JHEB COCCOC(=O)C1=C(Nc2ccc(C)cc2C)S[C@H](C(=O)Nc2cccc(C#N)c2)C1=N 102218249 LHUNRVNPADVPES-NRFANRHFSA-N 464.547 3.762 30 40 JHEB COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Br)c(Cl)c2)C1=O 408528000 APDHLFUVNAYCTN-LLVKDONJSA-N 450.676 3.713 30 40 JHEB COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 408549770 YSRLOSQOXHWVDJ-ZMOGYAJESA-N 484.512 3.611 30 40 JHEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCC(=O)O 408931475 MDTHYAHLDTWDCQ-YDZHTSKRSA-N 463.328 3.898 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCc3nc4ccc(Cl)cc4n3CCO)nnc12 9493762 RMNGNERHIIMLSF-UHFFFAOYSA-N 466.954 3.518 30 40 JHEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)c1nc2c(s1)CCCC2 15969032 FRIGORQTLQRSPG-CALCHBBNSA-N 475.636 3.653 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 16805643 FULLJJKIWHQIJH-NRFANRHFSA-N 475.925 3.981 30 40 JHEB C#CCOc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)c1 72273235 HWKHQTJAFZOHPI-NRFANRHFSA-N 452.557 3.514 30 40 JHEB COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C1NC2=O 101240392 YHXNNGDZIYXSKR-UHFFFAOYSA-N 453.907 3.982 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1OC 102705606 SLGNJDQGPTWXKZ-JBCNATCCSA-N 480.473 3.644 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 102875506 SPRSRXVQGPXZLF-YDJIHCHBSA-N 473.367 3.749 30 40 JHEB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 226047163 NBYHRMMQYYHSDP-UHFFFAOYSA-N 461.971 3.844 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(OCC)c1 408842700 PTXDBQPNCUEJHH-JOCHJYFZSA-N 463.486 3.680 30 40 JHEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 409066343 AEYAWNBPPXNDPJ-XSFVSMFZSA-N 477.473 3.953 30 40 JHEB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O 409244612 GFQCQQTWAKEEIU-LPYMAVHISA-N 469.501 3.506 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409358890 LYWWGAMJFCMYDJ-UHFFFAOYSA-N 482.562 3.878 30 40 JHEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCC(=O)Nc2ccc(Cl)cc2)c1 409363340 WDBFHWAJBFIUKB-UHFFFAOYSA-N 491.935 3.721 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409365552 YJFPAIBDTMRATH-HYARGMPZSA-N 464.543 3.881 30 40 JHEB C#CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OC 409378425 PAMKJKJDGHAIDR-UUYOSTAYSA-N 478.286 3.609 30 40 JHEB COc1cc(/C=N/c2ccc(N3CCNCC3)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 725079 CYLJJCQSCYPXDV-WPWMEQJKSA-N 460.490 3.983 30 40 JHEB Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(Nc5c3c(=O)[nH]c(=O)n5C)c3ccccc3C4=O)c2)cc1 874254 NCQQDJMFIONDAF-OAQYLSRUSA-N 491.503 3.766 30 40 JHEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 2227002 LEHWXWIMEPPBCA-KRWDZBQOSA-N 455.440 3.755 30 40 JHEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1 3231898 FUFXTVDTKNXZAT-RGVLZGJSSA-N 453.749 3.909 30 40 JHEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1OCC 6155966 QWTQUOPTWHYRDT-NFBKMPQASA-N 457.548 3.776 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC 9086273 KYGSFQZBELTJMI-JOCHJYFZSA-N 455.507 3.717 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 9324374 YOSVVGRKYBCWEJ-LICLKQGHSA-N 459.271 3.702 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)n(C[C@H]2CCCO2)c1C 10026989 LFQSQAXQQXJNRE-LJQANCHMSA-N 477.594 3.875 30 40 JHEB N#Cc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\CCN2CCOCC2)cc1 12311381 CQMATPPDMXZDLV-OXRWYPCCSA-N 483.544 3.805 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C 13427126 VOBTXVDBKGCBRK-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cccc(OC)c2O)cc1OC 18197768 JFDPARCZVLHYJW-ZUOKHONESA-N 463.490 3.805 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32507618 XMSXAVLMMNHCIT-UECIEQQWSA-N 485.414 3.846 30 40 JHEB COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC 100331984 OGYQDXSGHHSKAP-GRUKXCDCSA-N 484.534 3.682 30 40 JHEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C(/C(=O)c1ccccc1)c1ccccc1 102971803 DMPCUYOABLIBQG-XTCLZLMSSA-N 480.615 3.819 30 40 JHEB COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1O 408749719 SHNZTUVCNYOMOS-OVCLIPMQSA-N 452.273 3.897 30 40 JHEB Cc1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)ccc1I 409233462 SHXDYEDJPRAHSV-XKZIYDEJSA-N 464.303 3.588 30 40 JHEB COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 2032946141 DBALLUNYDSGESE-NRFANRHFSA-N 495.582 3.917 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 1017577 WSPKHFINLILUHZ-UHFFFAOYSA-N 499.658 3.991 30 40 JHEB COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 2420391 JNFDGNHYPNTPHK-ZMOGYAJESA-N 463.544 3.952 30 40 JHEB C=CCn1c[n+](C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c2ccccc21 6184239 WXIWRJAZCIIBMX-UHFFFAOYSA-O 484.557 3.650 30 40 JHEB CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 8694183 NIHSJQIXHWDCRR-IBGZPJMESA-N 486.615 3.538 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 9313306 YKAHKPWCEQQGJL-ONDFOOFZSA-N 477.605 3.840 30 40 JHEB COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nnc2-c2ccncc2)cc1 9442417 NCWCQRYJRDHYAB-UHFFFAOYSA-N 487.501 3.849 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9460817 YCGFVNRYDZLYKH-XMMPIXPASA-N 495.528 3.646 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 9850395 QNIQRSNGIGEONU-APPAOHSRSA-N 455.536 3.852 30 40 JHEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@@H](C)c1ccccc1Br 12783348 LZSQVKIDHSXLEI-WNSKOXEYSA-N 468.351 3.791 30 40 JHEB Cc1ccc(C(=O)C[C@H]2S/C(=N/N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)cc1C 16807521 QRCMRWKZUSMYMA-OCLJWFPGSA-N 456.549 3.739 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20086030 RBMYSIYUXWXLAY-IZHWHUGBSA-N 492.532 3.737 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)c1 32507488 SGUJTFPLRXFDMJ-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1 95547050 FARBCTAYWWFVGC-CQSZACIVSA-N 489.391 3.750 30 40 JHEB CCCCCCCCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 97993271 SGMTXLQTDWOIBV-UHFFFAOYSA-N 494.684 3.897 30 40 JHEB CN1/C(=C/C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)(C)c2ccccc21 102275090 OMOMFULMZJWZGT-CIAFOILYSA-N 476.982 3.628 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102859555 GXHCGXXGUDBBFZ-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 102874207 VUOROKBEYIMLBV-HOGKFDNTSA-N 475.457 3.629 30 40 JHEB C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225671696 OUEGWZUVALZLIB-UHFFFAOYSA-N 450.929 3.809 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1C 226084871 YPHWNIOCECSCAS-GOSISDBHSA-N 453.564 3.598 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(-c4ccco4)no3)C[C@H]1C)C2=O 604406019 YEXHYOFOUQVNOH-YYUOZPCZSA-N 499.907 3.639 30 40 JHEB biogenic C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(Br)cc1 9234459 GZVVSESPPNSKGF-UHFFFAOYSA-N 471.307 3.515 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1Cl 12770577 UMMBNYDQKWAXEX-UHFFFAOYSA-N 465.893 3.936 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4)C3=O)c2C#N)C1 12973992 QTSOABFVRBLYAV-VERVWZFWSA-N 456.955 3.804 30 40 JHEB CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)ccc1O 14075997 UFZQAFGENMJHDN-UHFFFAOYSA-N 456.520 3.748 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 18198244 DFWATMYSVFGIAM-JLCFBVMHSA-N 477.477 3.628 30 40 JHEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)c1c([nH]c(=O)[nH]c1=O)N2 18200283 MKBYGLGQXHYGKT-BZNIZROVSA-N 475.448 3.982 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Br)c1 19882169 BLKVUOCKOPLUCA-IBGZPJMESA-N 458.356 3.764 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20518965 OUSIXWOHBKBUPI-SSOJOUAXSA-N 494.588 3.947 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)c1 32505091 BEZKGQYANIRBMX-JKNLUAKBSA-N 468.522 3.858 30 40 JHEB CCc1ccc(-n2c(=O)/c(=C/c3cccs3)s/c2=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1 101313158 MJRHOZOODLRGOK-NCSYPKNFSA-N 492.647 3.766 30 40 JHEB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1 3381943 FPRUVRPLPYCXBX-CQSZACIVSA-N 455.517 3.605 30 40 JHEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1Cl 3423811 QJHJZIXLFDCTBQ-UHFFFAOYSA-N 452.898 3.946 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 4787252 KPMXDTCQYACVMD-BAXPTACRSA-N 482.360 3.796 30 40 JHEB C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Br)cc1 9306153 YQQINLRZOISUOF-UHFFFAOYSA-N 461.341 3.725 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2cccc(F)c2)n(Cc2ccccc2)c1C 13163922 PAOOGPZNRPURFT-UHFFFAOYSA-N 461.526 3.871 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1OC 13388862 JLIKGTJFKCARQN-NKWDDMGQSA-N 458.496 3.592 30 40 JHEB C=CCN(C(=O)/C=C/C(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13505906 BXUICNMUTYMQIH-XIQMRYHBSA-N 450.539 3.601 30 40 JHEB CCc1cccc(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 14580627 BDJWSGXNSCEYAY-KJXVGZKYSA-N 461.609 3.530 30 40 JHEB Cc1ccc(N2C(=O)/C(=C/N/N=C3\C(=O)N(C)c4ccccc43)c3ccccc3C2=O)cc1C 32709454 ZGOQIVXDENVGDC-SMYCZENUSA-N 450.498 3.802 30 40 JHEB C[C@@H]1CN(C(=O)c2cccc(OC(F)F)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 33502803 QCGVORJTJOKBCN-FRDGFDPKSA-N 469.535 3.804 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)cc(C)c1 33560474 UJEGTIVXHKNGSH-UHFFFAOYSA-N 467.570 3.923 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)s1 101072361 NNXRULCPSFEHKP-UYTDBDHRSA-N 464.385 3.506 30 40 JHEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102610943 OGBIYGPAZFHWHO-MOBKVPTQSA-N 476.441 3.944 30 40 JHEB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 103104862 CLFDVQHTHNSHID-BZYZDCJZSA-N 481.383 3.844 30 40 JHEB C[C@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13 103550445 WVGDXNVLHFQIGG-XQYFGHDISA-N 450.623 3.843 30 40 JHEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 409066443 NCSHQYIAXMVQSW-XDHOZWIPSA-N 463.446 3.563 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 8922541 YRWNADYNOLJUTK-MOBKVPTQSA-N 456.514 3.606 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1[C@H]1COc2ccccc2O1 9208852 DXFGSDRMJZCGRQ-JOCHJYFZSA-N 495.580 3.557 30 40 JHEB COc1ccc(C2=CSC3=C(C(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)CCN23)cc1 9402966 ZRKZVZYEWXDXGV-UHFFFAOYSA-N 484.599 3.562 30 40 JHEB C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 13576706 YQUCBZNVCRATCF-WVQWTBLQSA-N 497.617 3.520 30 40 JHEB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 16097348 URYYUWZDDZNUKH-JOCHJYFZSA-N 468.542 3.886 30 40 JHEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(OC)c(OC)c4)n3)cc21 19820193 DWNMVNBRHPMVOQ-UHFFFAOYSA-N 451.504 3.991 30 40 JHEB CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196545 BYBUMSIMBMHYAD-DHRITJCHSA-N 450.919 3.822 30 40 JHEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 32635264 JBMGCSXVHQAATD-XPMQMKRBSA-N 459.431 3.713 30 40 JHEB C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 33606278 OBYKBTUDJOZZBB-BCIXYHELSA-N 462.505 3.933 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 35333706 LBYIMTCVYKHFHC-ORPRQENYSA-N 488.562 3.504 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1 409059548 QOICLXXNPWPLHT-ALYPTJATSA-N 454.504 3.949 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cccc(OC)c1OC 9271383 MLJMQYUTOXULIE-ZHHPLPSFSA-N 482.577 3.866 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 9313313 RFWHHQZDLSRNHR-QMHKHESXSA-N 450.535 3.691 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 9534055 ZTPCBMOVCPAVAJ-FQEVSTJZSA-N 480.615 3.932 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(CCc3ccccc3)CC2)CC1 11228874 ZYPDUXQYPNGKSI-UHFFFAOYSA-N 465.619 3.830 30 40 JHEB CCOC(=O)/C(=N\Nc1c(Br)cc(Br)cc1Br)C(C)=O 18038297 IJMPACAHCDZPTA-YBEGLDIGSA-N 470.943 3.894 30 40 JHEB Cc1cccc(/N=C(\O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1 22909249 KIGBRVKLNRLDGQ-UHFFFAOYSA-N 456.612 3.533 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32504004 LOSQGGCIOYPDPB-QVYPKILJSA-N 469.415 3.833 30 40 JHEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 101267009 YBRLGEGOMYIAEI-KCHALEHMSA-N 470.525 3.798 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101317135 UOQAXIUUPKGHMZ-GPOLMQBUSA-N 456.633 3.964 30 40 JHEB CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103406617 WYFGGVSUGAVBJA-CWSCBRNRSA-N 498.367 3.542 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 104212381 NXOASURWJKJXFQ-YDJIHCHBSA-N 473.367 3.831 30 40 JHEB CC(C)c1c(C#N)c(N)nc(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)c1C#N 215749378 FOENAEKQYBQJEH-UHFFFAOYSA-N 478.578 3.862 30 40 JHEB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(C#N)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 409387834 RMUUGKXONXYIBP-XZOQPEGZSA-N 486.480 3.649 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccccc1C 409403270 HKJXREZGFSTORD-QXVOXHNYSA-N 473.529 3.552 30 40 JHEB CCN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1 2685758 IIHKPVHCYQCUFP-IBGZPJMESA-N 450.560 3.816 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ncnn32)c(OC)c1OC 9233258 MKRXKXXUJNWMCC-SPLOXXLWSA-N 450.470 3.859 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 9329120 RWDGWMUCKPDQMZ-XMMPIXPASA-N 482.577 3.879 30 40 JHEB Cc1csc([C@H](C#N)C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)n1 9467603 SUTAZLBOVROHPI-DZGCQCFKSA-N 486.644 3.859 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Br)c2)cc1F 9969643 LCNXNYQFOPLUSG-SFHVURJKSA-N 464.287 3.558 30 40 JHEB C=CCn1c(S[C@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC 12944579 RVQKEIAMAJVCTJ-IBGZPJMESA-N 451.552 3.819 30 40 JHEB CC/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(OC(F)F)cc1 19324861 SCAQGKZXJYAWEN-HAVVHWLPSA-N 456.540 3.639 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503721 CJIUFUSHACELJX-QVYPKILJSA-N 469.415 3.833 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32507355 HOXFKVZEEWJBGR-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2 59139994 IYTWSHHMFZQVRI-UHFFFAOYSA-N 494.569 3.720 30 40 JHEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 66091541 OOFPKFKCIPQCLL-NRFANRHFSA-N 454.479 3.998 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1OC 101302538 QMMRPVCSRZZEMN-XZVAGURUSA-N 488.631 3.671 30 40 JHEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O 408835849 YOKWUNCLUMKSEV-OQLLNIDSSA-N 472.881 3.597 30 40 JHEB COc1cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409015743 SAHYSFDZECETDH-FZSCHQNHSA-N 455.536 3.847 30 40 JHEB C=CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2-c1ccccc1 3358760 DZNJADHXDVGXBC-UHFFFAOYSA-N 456.502 3.864 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1 4765365 WAKDZFYFKWNUJD-NJDIQBRYSA-N 499.560 3.508 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(O)c1 4766324 ILGMGWYBJLCLAI-OTPBECDQSA-N 453.535 3.881 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 8871829 KMMQXJGXGJKPDW-NRFANRHFSA-N 485.378 3.668 30 40 JHEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1[C@H]1COc2ccccc2O1 9579104 IKHRWGIXFFENKH-HRAATJIYSA-N 491.573 3.833 30 40 JHEB C=CCn1c(=S)[nH]c2cc(C(=O)N(C)CCCc3ccc(OC)c(OC)c3)ccc2c1=O 10738944 MHCUWTWWMNPFRI-UHFFFAOYSA-N 453.564 3.967 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1 19938460 YGKWUCJOBXGWJE-OSPHWJPCSA-N 464.562 3.939 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2cc(Cl)ccc2c1=O 22405903 LIPVAEJMXPFWKY-UHFFFAOYSA-N 469.010 3.672 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507572 MCKOTOJZAOWBNE-XFPTVMCVSA-N 484.521 3.819 30 40 JHEB NS(=O)(=O)c1ccc(CC/N=C/c2ccc(O)c(Cc3c(F)cccc3Cl)c2O)cc1 100326587 URJDMDYUCRYASJ-LGJNPRDNSA-N 462.930 3.790 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21 101317127 UOQAXIUUPKGHMZ-ASOIDBRSSA-N 456.633 3.964 30 40 JHEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O 409161865 ZSYUEAWKFIXDOE-NDENLUEZSA-N 450.476 3.540 30 40 JHEB CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@@H]1c1ccc(N(C)C)cc1 409333351 GOFFLZLWYPYWKE-JOCHJYFZSA-N 478.622 3.677 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21 409337121 XETJNGPQQHWSKC-WMHWHAQNSA-N 465.505 3.787 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC 409409768 WXSDDWXNMJBPCL-TXFQPVFDSA-N 498.171 3.760 30 40 JHEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 1099189 YKVDRUOGSCVAJG-INIZCTEOSA-N 459.568 3.837 30 40 JHEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O 1410061 HNKWULREFGSWJE-UHFFFAOYSA-N 462.527 3.701 30 40 JHEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)cc1 8789982 DIHVLYWBYFLGKD-RWTNITNYSA-N 459.454 3.632 30 40 JHEB biogenic Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 9271692 NYBRHODOLDKIBO-QHCPKHFHSA-N 489.532 3.619 30 40 JHEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)c1ccccc1 32634971 GUPUYRYOUUSJQY-WQYFOXNASA-N 469.357 3.503 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC 102741360 VMDKAFGDYXSUFO-GHNGSUTGSA-N 455.467 3.629 30 40 JHEB CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533645 OTISSVUPJCZLPE-PJGWXIGNSA-N 496.652 3.724 30 40 JHEB biogenic C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C(=O)N1C 408928908 FXHUBSJKQUBISX-SYFXMVHNSA-N 460.353 3.999 30 40 JHEB CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccc(C)cc2)=C(C(=O)OCC)C1=O 409008419 YEARDMGPLRVMNJ-ZHZULCJRSA-N 495.553 3.798 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409353555 NEDXJPNMXXHLPZ-BKUYFWCQSA-N 450.516 3.999 30 40 JHEB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc12 12512751 MHLXDUAHRGGRCV-GKVSMKOHSA-N 474.590 3.877 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC 20264487 SSXXDUYGBAPWTE-QFIPXVFZSA-N 456.514 3.763 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 20267123 YBDPAKZWCPSYPP-QMHKHESXSA-N 450.535 3.636 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32507372 NZCYCCNMBYBVJW-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB CCOc1cc(/C=N/N=c2/sc3ccccc3n2C)cc(Br)c1OCC(=O)N(C)C 33381188 ULJGBMPNUDBCGJ-BZCDASSZSA-N 491.411 3.803 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 33787119 UYSUSEWPZPDVEL-QPJICYPMSA-N 486.634 3.662 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1 33834216 QUFNYXARENJLGC-XNAIMREJSA-N 462.340 3.625 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 100162593 OYWJODSMLODSRH-GLIKCIFVSA-N 457.574 3.624 30 40 JHEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc(Br)c1O 101349542 YNTKVNUCGRPZJW-UHFFFAOYSA-N 466.291 3.935 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 409133414 UANALAGKPUTLQC-OAQYLSRUSA-N 453.466 3.878 30 40 JHEB CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br 409362203 UDSYDZBSZFWGBX-UHFFFAOYSA-N 497.143 3.917 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 15609426 FABKYHZRJSSILM-UHFFFAOYSA-N 463.559 3.988 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 20169195 UMSQTXBRICKMLL-YHJVDBJQSA-N 461.942 3.533 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC[C@@H]3c3cccs3)nnc12 21844991 STAAXGDUEAJGPJ-QGZVFWFLSA-N 451.577 3.748 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 34837221 HWBBJBHNUNXGHM-INIZCTEOSA-N 451.552 3.695 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C 102516303 TYJGPCPYNJGRHD-PGVNHDJNSA-N 463.465 3.574 30 40 JHEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218221544 KVKZDUQWTVJQAW-LQWHRVPQSA-N 480.380 3.851 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1 254744513 DBBRYIRKIUNCCD-PIEXSKKPSA-N 456.520 3.798 30 40 JHEB CC1(C)[C@@H](O)CC[C@]2(C)C3=C([C@@H](O)C[C@H]12)[C@]1(C)C(=O)C[C@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 299817500 FXUVJKGSDBTXTJ-NTHJGICNSA-N 458.595 3.521 30 40 JHEB biogenic,in-vitro CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N 409409729 WPTAOZJRUHKJNP-BSWISCRUSA-N 486.484 3.585 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 8859411 SLRHBNSYGSASAK-OAQYLSRUSA-N 491.371 3.913 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 9165837 CMVWRMFRHIBQSM-UHFFFAOYSA-N 493.472 3.675 30 40 JHEB C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(F)cc1F 13068919 IFLCBNLWIFDCER-HNNXBMFYSA-N 464.538 3.505 30 40 JHEB CC[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccccc1 13136113 KNEUUKGZSWDQHY-NRFANRHFSA-N 471.579 3.613 30 40 JHEB O[C@@H](CO/N=C(/c1ccncc1)c1ccc(Br)cc1)CN1CCN(c2ccccc2)CC1 16489060 JZSZHNXJTLRVBK-CZSVHLHGSA-N 495.421 3.796 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20218929 FJFVKGRUJJSFGN-VSFTXHECSA-N 480.561 3.769 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)c1 20309069 BYIDFSFKIYRMDP-OAQYLSRUSA-N 458.942 3.974 30 40 JHEB N#C[C@H]1C(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)=CC(=O)n2c1nc1ccccc12 32818844 PXTWYKQLVAIVHM-HNNXBMFYSA-N 479.472 3.590 30 40 JHEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101249211 PLRXHJNRIGJJLF-HWBMXIPRSA-N 485.496 3.635 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 101307390 VNZYCXUDQCPIDZ-VLWKVARASA-N 485.414 3.846 30 40 JHEB N#CCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 222856091 MNMHXOQBPLWWPS-UHFFFAOYSA-N 468.347 3.964 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1Br 225824103 MNFKDLGBMJYTSP-UHFFFAOYSA-N 491.363 3.518 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)O 408753716 HJXMNOBEAVFQID-GZTJUZNOSA-N 499.317 3.616 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H]3COc4ccccc4O3)C[C@H]1C)C2=O 604406060 ZRNOYZLGXMRLRI-UMFZYTJCSA-N 485.920 3.594 30 40 JHEB biogenic C=CCOc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1 2055784348 QISMOEOJBCIALP-WNJJXGMVSA-N 483.568 3.684 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1 996287 KWGFBMFZNXEPSB-KRWDZBQOSA-N 455.429 3.628 30 40 JHEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O 3646326 VTOLEYBIHRXAHI-HNNXBMFYSA-N 470.312 3.655 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 9210240 XJELAKIOCSYHLC-JOCHJYFZSA-N 455.507 3.660 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 32506438 IHHXRBQJQIABHE-SBFKBJCNSA-N 484.521 3.558 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307449 OSVSZCXVCDXOKE-PFXHXHRVSA-N 464.996 3.583 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102884598 QJCOCSNBMVTLPN-YWJBVVMDSA-N 475.251 3.679 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 408596785 UUWHJYQKPHBKIZ-HNNXBMFYSA-N 469.542 3.834 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1 408740566 HBMHOCMDYGYGOO-RVQTXVGNSA-N 481.715 3.777 30 40 JHEB NC(=O)COc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405829 VWYPNMZVEVNFLY-UHFFFAOYSA-N 477.318 3.572 30 40 JHEB N#Cc1ccccc1COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-] 409407255 LYSIPKKKVPYQAY-MFRYECHYSA-N 476.876 3.840 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCc3nc(C(C)C)no3)C[C@H]1C)C2=O 604405320 YYXIHGYAYOLVRH-OZAJXLCCSA-N 489.956 3.893 30 40 JHEB biogenic C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 8396375 AJPWDVORXITZKK-RQZCQDPDSA-N 459.271 3.702 30 40 JHEB C=CCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nnc1-c1cccc(C)c1 10241314 FAZWGQNHKKURQJ-OAQYLSRUSA-N 462.575 3.658 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 11913785 HLAJWIZSXPEGPG-VGSWGCGISA-N 487.549 3.626 30 40 JHEB COc1cc(C(=O)/C=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)ccc1OCC(=O)O 14358980 FRZOKCCDPCCRSM-ZZXKWVIFSA-N 467.459 3.904 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 16805749 SDNMIEQAHLXOHF-JOCHJYFZSA-N 465.502 3.653 30 40 JHEB CC(=O)Nc1ccc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccc(Cl)cc3)c2=O)cc1 33628525 IYQDVOLJCNFQPG-DIWVDQHVSA-N 479.989 3.629 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 100262340 AXXTXFPIZCXIHR-IRISZBEPSA-N 451.426 3.994 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2ccc(Cl)c(Cl)c21 100893746 KBZNCCVJVKIPJS-QOCHGBHMSA-N 468.387 3.634 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101300978 NJTXZWFFDTVPRF-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@H]21 101317205 RBYJROBCVHYKJO-ASKYLDBASA-N 472.632 3.664 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 102533688 GYJDKEFMRGIMLL-JBCNATCCSA-N 454.479 3.759 30 40 JHEB CN(C)c1ccc(/C=N/CCCN2CCN(CCC/N=C/c3ccc(N(C)C)cc3)CC2)cc1 104197539 GSRZIKRSUVMNAQ-HCTXVGCHSA-N 462.686 3.754 30 40 JHEB COC(=O)COc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409289502 GTVCPTGZJHAUBO-UHFFFAOYSA-N 464.703 3.555 30 40 JHEB C#CCOc1cc(Br)c(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC 409393289 PQRMVAAGWQZHJN-JMIUGGIZSA-N 469.360 3.857 30 40 JHEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1 626122 BCUQXASZCUQCKT-KRWDZBQOSA-N 454.284 3.666 30 40 JHEB CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 100424831 LFSJLFPOLVLSPK-UHFFFAOYSA-N 460.018 3.554 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F 101314673 MYHJDVYWRSVJKO-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102483693 CBGTVQNAZILGAK-SBXHHDGASA-N 482.577 3.871 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102548349 KABATJIYPXRSGK-SPKPZRPVSA-N 476.510 3.879 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102803694 OXBPIPKIEZQNNE-YDJIHCHBSA-N 466.515 3.791 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 102886390 VEVVEGLWOJEMMF-ZHHPLPSFSA-N 469.534 3.894 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C 104184627 MCXRJJGPTSGPAN-SELCWUDQSA-N 479.514 3.576 30 40 JHEB CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)sc2c1CCCC2 408538174 YYNDVGVZXPFMSE-INIZCTEOSA-N 453.520 3.714 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC(=O)O 409072029 AGMHEUTYGSCVKI-VCHYOVAHSA-N 484.892 3.597 30 40 JHEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S1 409249055 JEQAYLSACWIHDW-MOSHPQCFSA-N 471.966 3.778 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1OCC(=O)O 8399630 DSOGXEXLNTUCEZ-GULZLKHCSA-N 476.894 3.744 30 40 JHEB C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 8854657 ODDROVCFKKSTJG-BOPFTXTBSA-N 459.271 3.815 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)c2C#N)C1 9633312 RYPUMMYGPWXSDY-ZLOXQWCVSA-N 467.572 3.855 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1 12469680 OSBWPVBZRJQWMW-FGGSVNHKSA-N 459.955 3.566 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 15012485 XBRIJXAAVQROFC-BOPFTXTBSA-N 483.318 3.835 30 40 JHEB CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 17287186 KVXVORMCVGVFNB-QGZVFWFLSA-N 457.552 3.862 30 40 JHEB C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)ccc2c1=O 31244768 TXPMHBVBTKNAJH-UHFFFAOYSA-N 476.602 3.507 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C 32508551 WXXBJOWWRMGIQY-LPDJZZSPSA-N 451.658 3.879 30 40 JHEB CC(C)(C)NC(=O)CN1CCN(C(=O)c2ccccc2SCc2ccc(C#N)cc2)CC1 36389600 OGERJLVHIBRAIA-UHFFFAOYSA-N 450.608 3.523 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2OC)S[C@H]2CS(=O)(=O)C[C@H]21 101317200 RBYJROBCVHYKJO-SGCRJMNZSA-N 472.632 3.664 30 40 JHEB COCCCn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919143 BTNHBHOWZJETTQ-QLTSDVKISA-N 483.572 3.904 30 40 JHEB C[C@]1(c2ccccc2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 118915707 HCKFPALGXKOOBK-HJTUOCIOSA-N 496.575 3.556 30 40 JHEB in-vitro C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OCC 408812022 BWMVVYTXYFAJQQ-GZTJUZNOSA-N 454.935 3.890 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cc(Br)c1OC 409143029 MPTMDKXBYRHMHI-ZDUSSCGKSA-N 487.144 3.684 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC 409196854 ZIJFQJAUBDIOEW-HAVVHWLPSA-N 493.585 3.645 30 40 JHEB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 2246423 ZZTWSUOFRFMAJS-QNWFPCQTSA-N 493.365 3.720 30 40 JHEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 3360422 QJEJCHFWDCLMJP-UHFFFAOYSA-N 465.874 3.869 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 8695049 ABUKRPSUFMURSK-QFIPXVFZSA-N 454.954 3.949 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 9045697 DISFPRINZYQVAI-HSZRJFAPSA-N 462.525 3.850 30 40 JHEB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2(C#N)CCCC2)cc1 9222482 XUNGXANGOJDHHW-UHFFFAOYSA-N 499.589 3.921 30 40 JHEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1Cc1ccccc1 9540235 NBDNIVXOJYNFMV-JAGIGGSZSA-N 468.525 3.678 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)n(Cc2ccco2)c1C 12554758 SFXXAKKYEZVEDM-UHFFFAOYSA-N 499.618 3.528 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)c3cccc(Cl)c3)nnc12 12590706 HENBEOGHRMDPIV-CQSZACIVSA-N 453.955 3.853 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2CC)cc1 16754809 YEWXGUODASZSHG-DRGFOCDESA-N 459.593 3.595 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20064616 LARYXHZGUCNYOU-JOCHJYFZSA-N 454.954 3.813 30 40 JHEB O=C(NCC/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 68572508 ZZYRMCDLVWNXGP-UHFFFAOYSA-N 452.142 3.725 30 40 JHEB Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@]2(C#N)C(N)=NC(ON=C3CCCCC3)(ON=C3CCCCC3)[C@@]21C#N 100218826 HSBYADFOPVWUBC-KKUQBAQOSA-N 499.575 3.916 30 40 JHEB COc1cccc(NC(=O)C[C@H]2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 100918702 GEMODPPJYICMKM-MONKAWABSA-N 495.582 3.917 30 40 JHEB aggregator C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 101294108 RIRQPSWLDGDDQZ-ZHHPLPSFSA-N 450.535 3.633 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319126 BEUXWEDQICGQBP-LYZDYTFKSA-N 471.648 3.685 30 40 JHEB COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408536531 RTGXJGDAOZFOMY-ZDUSSCGKSA-N 495.127 3.822 30 40 JHEB Cc1cc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])cc1C 408918024 FFYWBRPCNTXCFP-ZCOIRKDISA-N 452.466 3.961 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)S2)cc1 408963026 LNWHYMSVUARAPQ-CXUHLZMHSA-N 463.309 3.813 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1 4788208 VBHRPQVUOXZALY-JEWAVWJGSA-N 453.535 3.794 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1 9271280 FBZCISIGHMJBAF-HXUWFJFHSA-N 483.366 3.545 30 40 JHEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1 9659817 DAVUVYBSOOTFQL-UHFFFAOYSA-N 456.951 3.961 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 13145448 AIXQXMCBNJOSIL-UHFFFAOYSA-N 475.954 3.572 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20263488 YWTPZCQUAYQRAU-NRFANRHFSA-N 458.942 3.887 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 20569528 UEPFSLPRCHOJRL-BKAZIGDYSA-N 483.561 3.803 30 40 JHEB C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CCCC1 72131126 IHSGDUHUXOPCHC-GUGJMVMRSA-N 487.749 3.837 30 40 JHEB world C=C1[C@@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2O 100760877 CHQAPVIVKFPRBM-CDSQMUEJSA-N 463.618 3.657 30 40 JHEB biogenic Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)s1 101072266 KGNYPWLKHKRILM-GROYHEBESA-N 478.412 3.896 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316311 VWHZJEJBOKKTSP-UECIEQQWSA-N 485.414 3.846 30 40 JHEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(Br)cc2)c(C#N)c1=O 409204890 DCTQNXBRXIZKEM-FLIBITNWSA-N 452.264 3.744 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 409341081 CLWFVPMFARGGCK-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB CC(=O)Nc1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccc(Cl)cc3)c2=O)cc1 3366447 IYQDVOLJCNFQPG-GSZSMBBOSA-N 479.989 3.629 30 40 JHEB COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1Br 6878717 BEGFOWRHVRKJPE-YDZHTSKRSA-N 456.348 3.767 30 40 JHEB COc1ccc(/C=N\N=C(/N)SCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1 8387087 NNANHWGDTKOXKJ-FMCGGJTJSA-N 474.384 3.529 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 9086063 ZMRFCGOOUWPQRW-LJQANCHMSA-N 460.324 3.991 30 40 JHEB C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 9302521 IIQNPALGZXOPMU-UHFFFAOYSA-N 466.954 3.828 30 40 JHEB C[C@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)NC(=O)NC1CC1 9368625 VPCMLDHEHNDECA-JTQLQIEISA-N 498.508 3.713 30 40 JHEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)nnc1[C@@H]1COc2ccccc2O1 12785628 PELNVBSENNSUCA-NRFANRHFSA-N 462.531 3.836 30 40 JHEB N#CCn1c(CN2CCN(C(=O)c3cccs3)CC2)nc2scc(-c3ccccc3)c2c1=O 23968542 GGEXBHAFJJXZJU-UHFFFAOYSA-N 475.599 3.668 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 408806402 MYJANDAFNKTCTF-LICLKQGHSA-N 483.318 3.753 30 40 JHEB C#CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc([N+](=O)[O-])cc1OC 409060455 VLADKMLGXPESRT-ZDQJFFFYSA-N 467.459 3.547 30 40 JHEB CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S 2238316 HSHWKEZRRPRHJW-RGEXLXHISA-N 474.652 3.574 30 40 JHEB CCOc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1OCC 3431905 ZFKIZKWXQBYBKH-BUVRLJJBSA-N 480.561 3.638 30 40 JHEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(-c3ccc(Br)cc3)o1)N2 12699802 FWPOTCUSEFVOBD-PTNGSMBKSA-N 456.296 3.629 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 59485582 HQERXKITKAPPQZ-HCULPMBCSA-N 484.637 3.912 30 40 JHEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C(C(=O)OC)=C1C 59959609 AMZDBJDENWZLBW-PAJXCOJRSA-N 460.530 3.801 30 40 JHEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccc(N3CCOCC3)cc2)N(C)C1=O 100312445 KKXOJXOUBHQKGU-KWPJTZOTSA-N 478.618 3.902 30 40 JHEB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N\O)C2 100947234 UEXQYFZZCQJFAT-HJADTYJRSA-N 494.967 3.862 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 102883381 XPNKGINVNPBNGN-CFOFYBNBSA-N 457.910 3.958 30 40 JHEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cccc1OC 408528476 GHELAYUBYSTAQT-UYRXBGFRSA-N 454.504 3.944 30 40 JHEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)cc1 408529876 DIKNADBEDSRHOO-CYBMUJFWSA-N 450.676 3.713 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1Cl 409409508 VVKGZINYKFIRIS-WZBLMQSHSA-N 451.866 3.968 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 9007957 WJTFCYVUWBBCCP-HOGKFDNTSA-N 467.522 3.675 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 9283716 GCHMEEWUBWJHTB-UHFFFAOYSA-N 450.858 3.516 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 15162144 SUHLTSQBLMHNBG-NFTKMQKDSA-N 461.474 3.714 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC 20133884 BOXOFMSRIZAWDS-FQEVSTJZSA-N 473.595 3.697 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 20190818 ZAZVCFATRGNQGW-YHJVDBJQSA-N 488.562 3.504 30 40 JHEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256736 DQQALFFHXSYMFL-UHFFFAOYSA-N 479.942 3.793 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 33834431 GEKIXVXMOPRBJX-RFVSGWPVSA-N 473.591 3.605 30 40 JHEB O=C(CCSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35279071 AQFPDDZGBUYPFJ-UHFFFAOYSA-N 460.606 3.888 30 40 JHEB CCCCc1nc(N2CCN(CC(=O)N(C)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 95478374 HILJNGZALHLXRQ-UHFFFAOYSA-N 475.637 3.932 30 40 JHEB COc1ccc(O)c(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1 102246095 ZVHVTCBDQTYECI-HYARGMPZSA-N 456.480 3.946 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1 102880312 VCZIOAGWRBETAO-JBCNATCCSA-N 469.607 3.637 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102882694 VZKVDHJAAZZCAW-GOBYDPEUSA-N 473.529 3.727 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O 408827977 VMJHJIHJZYGWPX-LDADJPATSA-N 469.360 3.909 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC 408915149 VKBNZNWSZCWADU-CXUHLZMHSA-N 487.281 3.665 30 40 JHEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 408974749 DDHQBFLFNTVMEW-LPYMAVHISA-N 460.926 3.565 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409134375 OAWLYBLQSRZLRG-UHFFFAOYSA-N 471.469 3.934 30 40 JHEB C#CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409278349 DOBQZPPXPIUACD-UHFFFAOYSA-N 475.686 3.923 30 40 JHEB C=C(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 3826240 ZXWQFMXXHLZICN-VABKMULXSA-N 473.614 3.508 30 40 JHEB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1 9562076 PYAMJHPDUOKMQU-HXUWFJFHSA-N 473.982 3.682 30 40 JHEB C=CCn1c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)nnc1-c1ccc(OC)cc1 12643116 UIEMFBJEYYXRIO-UHFFFAOYSA-N 451.596 3.956 30 40 JHEB O=[N+]([O-])c1cccc(Nc2nc(N/N=C\c3c(O)ccc4ccccc34)nc(N3CCOCC3)n2)c1 15133335 FOCJJJJLWRQCRH-MYYYXRDXSA-N 486.492 3.665 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20176421 BQNRIBQVVXMGTH-GNSUPJDDSA-N 487.618 3.995 30 40 JHEB CCN1C/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1 23230514 KXLJHKYAPPXVLJ-GAHATOAQSA-N 473.617 3.731 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32507275 GLMWWCSWPCCPPF-ZKACAFABSA-N 473.378 3.977 30 40 JHEB COc1ccc(NC(C)=O)cc1S(=O)(=O)/N=C(\O)c1cc(C2CC2)nc2c1cnn2C(C)C 40129804 VVRIFZMMTGZDKN-UHFFFAOYSA-N 471.539 3.550 30 40 JHEB COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@]1(C)O 72332751 OAJRVYIYUNZSAT-CNNODRBYSA-N 482.338 3.613 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102725198 GPHBYMJLLKCRRO-JBCNATCCSA-N 450.447 3.635 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 408718985 DGKIZLILGHXFJS-OLJONYEBSA-N 457.869 3.788 30 40 JHEB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1 408985502 MLJOQDWLFJVVDX-LJQANCHMSA-N 486.322 3.688 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12 409280820 MFEROPYSVBLXKN-UHFFFAOYSA-N 480.366 3.779 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1 409296291 QIQAHCNZNITPKD-UHFFFAOYSA-N 458.312 3.802 30 40 JHEB Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc2c(c1)OCCO2 2618898 NRVKLCRSTWALDM-UHFFFAOYSA-N 473.485 3.757 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 9240688 QXQIGQNACAWQSE-YDJIHCHBSA-N 473.913 3.630 30 40 JHEB CCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21 10059114 FPPGRUWQNWHUSA-XRRIUQSZSA-N 458.308 3.795 30 40 JHEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1CCNC1=O 12762614 SDVUEXYHOBYDAV-QGZVFWFLSA-N 463.563 3.743 30 40 JHEB C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1 12782334 QNBQDAPOBHUFNE-LJQANCHMSA-N 451.527 3.979 30 40 JHEB C=CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(s1)CCCC2 15969087 CFFDXGDSQISFPR-UHFFFAOYSA-N 451.639 3.703 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)S[C@H]2CCCC[C@H]12 27299955 TUEHJUUICMTBPH-FPOVZHCZSA-O 466.627 3.894 30 40 JHEB O=C(O)C[C@@H]1S/C(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)NC1=O 33499080 LVDKRBBHEQIRSR-XYJSHWMKSA-N 452.319 3.969 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCn1ccnc1 96319217 WAVWWXUQAKMERX-IBGZPJMESA-N 452.536 3.634 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C 102697084 QOYWVHLILBKUPN-ZHHPLPSFSA-N 481.549 3.921 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102930749 LPIAMWJQEFXAIX-AYWGPLOBSA-N 461.518 3.721 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 224486187 JIYVIIZSSJLPAL-GFCCVEGCSA-N 477.033 3.662 30 40 JHEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1OCC(=O)O 409040412 UDJKCSFKBRLBJO-OZDWGKQUSA-N 471.123 3.635 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC#N 409168147 KRJITUCJEKPJNP-UNOMPAQXSA-N 455.467 3.802 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)s1 9190976 UAJWKLDMPMXQFN-GOSISDBHSA-N 453.451 3.540 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccco2)nc1C 9271045 ZHIFEHBZELYIJZ-INIZCTEOSA-N 454.460 3.623 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 9360735 KTJJYQIWMIDHRU-SBXHHDGASA-N 482.577 3.952 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 9994423 XMTFKMLKUWNOIO-VWLOTQADSA-N 476.573 3.779 30 40 JHEB Cc1ccc(-c2noc(CN3CCN(C(=O)c4c(C)oc(-n5cccc5)c4C#N)CC3)n2)cc1 12764008 FDASARNUUFCJHA-UHFFFAOYSA-N 456.506 3.567 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1 32507492 JVZOANWXCBUJKQ-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1 102747225 TUYVXAAAZJFPCT-HVESIFNPSA-N 455.492 3.898 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102873171 OPMKWIHXNIAPHH-HOGKFDNTSA-N 456.514 3.606 30 40 JHEB COC(=O)CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1 103701718 JZXZXMBXHUITKV-NPNYCVGBSA-N 490.379 3.973 30 40 JHEB CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409403302 HZTPEEJFFQLPJU-UHFFFAOYSA-N 472.457 3.796 30 40 JHEB CN(CCc1ccncc1)C(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1 585294686 TYPWJRYGNKPGKA-LJQANCHMSA-N 461.595 3.694 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1 101251493 IAAXTLLNCKFQBI-WIRXAFICSA-N 479.529 3.823 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 102865494 AYLFXSPMDJMZPH-HOGKFDNTSA-N 475.457 3.629 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC 12349805 KBCADCKIQIHHIY-NPMXOYFQSA-N 492.532 3.737 30 40 JHEB CCOC(=O)CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 13552603 ATLRUOKHJJHBRJ-FGGSVNHKSA-N 475.954 3.872 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1cccs1 13843595 CHUBZJSHZSFBHS-WVCJAJDESA-N 469.997 3.605 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2OC)cc(OC)c1OC 18198154 KLTOLVBKJJVGJH-FATZIPQQSA-N 492.532 3.737 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccnc3ccccc23)cc1OC 18200706 WAIARDIUGLWXIX-MYYSRTQBSA-N 468.517 3.841 30 40 JHEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=O 9763631 YJXWOMPOFGLLDC-QPCOYWRUSA-N 452.319 3.969 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 9158124 QPAKVGZTXGTZTL-VWLOTQADSA-N 494.588 3.728 30 40 JHEB Cc1ncsc1C(=O)NC1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)CC1 78718375 YNQWFTRRIDTADZ-UHFFFAOYSA-N 476.606 3.564 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 9969639 ZLRIRKLRYPJEAN-NRFANRHFSA-N 464.430 3.984 30 40 JHEB CC1CCC2(CC1)NC(N1CCN(C(c3ccccc3)c3ccccc3)CC1)=NC(=O)[C@H]2C#N 20636662 IVBMNDKJNJGEJD-MKNZIIIOSA-N 455.606 3.968 30 40 JHEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409405798 VOCCIYPRDQHQLQ-UHFFFAOYSA-N 476.920 3.862 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1 32506505 FLRCJNFRFKWRQO-OLRZEJHZSA-N 497.411 3.741 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)cc2OC)C1=O 409051586 FCUJKKMNYUVFGN-UNOMPAQXSA-N 453.516 3.874 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32634315 NDWUBJHKFWOHDH-DAYLYLOZSA-N 471.387 3.674 30 40 JHEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)s1 225769845 YQKPWQPOKMWUFD-UHFFFAOYSA-N 452.627 3.942 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC 13505774 DVARAANHPJJCMO-VWLOTQADSA-N 482.581 3.915 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(OC)c1 20219798 KLZDRFBJLIGDDO-XMMPIXPASA-N 476.577 3.962 30 40 JHEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccc([N+](=O)[O-])cc4)n3)c2C#N)C1 6075244 OGBIILJLOAPPII-CQSZACIVSA-N 465.539 3.971 30 40 JHEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8857794 RDSVFQLJTLSITK-JOCHJYFZSA-N 470.591 3.836 30 40 JHEB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nc(O)cc(C)c1C#N 8965815 MFQIKVMNEDPWQM-UHFFFAOYSA-N 478.530 3.968 30 40 JHEB O=C(O)c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 9310327 FTPZPOWJBISMPH-WGOQTCKBSA-N 485.504 3.856 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9349443 QNOURADDPYBXGZ-OALUTQOASA-N 456.589 3.518 30 40 JHEB COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1 9443890 CWTLGNPXKHSASH-BHARLODGSA-N 472.523 3.599 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 9969585 NQWGJSAFDFJXIF-QGZVFWFLSA-N 454.439 3.985 30 40 JHEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639298 CAZPOABLBMANJE-MHXCMXBESA-N 465.822 3.894 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(C#N)c1C 32699901 NNDNDJHIYWFXQS-UHFFFAOYSA-N 452.521 3.655 30 40 JHEB C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 33606275 OBYKBTUDJOZZBB-DVKISJPDSA-N 462.505 3.933 30 40 JHEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1 59418279 UNYFKVTZOSQPPI-YZSQISJMSA-N 475.553 3.955 30 40 JHEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1cccc(C(=O)O)c1 100938831 VLRFRZGXEUKOJG-NPQTWSAXSA-N 480.283 3.929 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102368672 ZNHFWJRQCUTAML-NPJIAGGLSA-N 478.589 3.926 30 40 JHEB COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)c1 408537010 UINBATHIULDKMQ-CYBMUJFWSA-N 450.676 3.713 30 40 JHEB CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409296591 UGNIAJMATQYNPI-UHFFFAOYSA-N 478.730 3.945 30 40 JHEB COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1 657433 INFAJDIRVGWRTP-BUVRLJJBSA-N 454.504 3.544 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1OCC 6155970 QWTQUOPTWHYRDT-OFNKIYASSA-N 457.548 3.776 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(NC(C)=O)cc2)cc1 9097236 FBQFWJKAGKQMJD-OEAKJJBVSA-N 483.506 3.809 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(F)cc3)oc12 9662830 KXSUCYDFXNFNFL-QHCPKHFHSA-N 494.519 3.881 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1 13427178 RBVBKVOEVUEGBZ-RUZDIDTESA-N 494.588 3.703 30 40 JHEB COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n1 18209912 DWLDLQDDLMAFEU-UHFFFAOYSA-N 459.446 3.664 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32634688 IAEIFYDOODHNNW-FBILQTODSA-N 471.387 3.674 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102885509 VYLOPGBNZZVDRC-AYWGPLOBSA-N 468.550 3.561 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 408817518 WBKLBIWUFYZTGM-GZTJUZNOSA-N 456.882 3.979 30 40 JHEB O=C(COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F 409408363 QAILINMVNSJCSD-GKHNXXNSSA-N 467.884 3.638 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 8817641 KZSGPXCXSJBQEN-HOGKFDNTSA-N 456.539 3.759 30 40 JHEB CCCN1C(=O)[C@@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 9243399 UTRBLZJAGOGRAI-PWBNPAGMSA-N 487.556 3.717 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1 9374954 XMFBGEUZCBRKII-ZHHPLPSFSA-N 451.567 3.880 30 40 JHEB Cc1cccc(NC(=O)c2ccccc2NC(=O)COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 24602121 CUBZUURLGJOYHK-UHFFFAOYSA-N 497.555 3.912 30 40 JHEB CCOc1ccc(N(CCC#N)C(=O)CN(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1 27305279 DEDWFDKVUNTEIS-UHFFFAOYSA-N 476.499 3.756 30 40 JHEB N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32102839 NRPDSBDTCYPXMD-VWLOTQADSA-N 467.529 3.961 30 40 JHEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](COc2ccccc2F)c2ccccc2)cc1 36397038 QIXKMLMPYHRBEC-JOCHJYFZSA-N 454.523 3.840 30 40 JHEB C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C 100060743 CXIHBIKIPKUWBP-YPGLNHEQSA-N 498.572 3.775 30 40 JHEB biogenic,in-vitro CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC 102504631 HBARUDMCOLTAMW-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1OC 102705608 SLGNJDQGPTWXKZ-MRJHHRETSA-N 480.473 3.644 30 40 JHEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1 104199644 CGKCHWZGEXFFEO-LFVOPCPISA-N 461.331 3.962 30 40 JHEB 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](CS)C(=O)O 118918874 RMDHGXDQIQAJFN-SAHKLXHQSA-N 491.650 3.710 30 40 JHEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 226337392 WHEQDBZTVPVUHE-RMKNXTFCSA-N 493.253 3.977 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408570058 YGOWMQNQXMYUGI-UPNLOYSTSA-N 488.338 3.544 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC 409064406 CSWFAQMXUUANEA-XDHOZWIPSA-N 465.462 3.787 30 40 JHEB C=CCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409104883 KPQWBTZILXKOJR-YHYXMXQVSA-N 466.094 3.982 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409365532 YAPHJSRWNSCJJR-MRXNPFEDSA-N 479.562 3.693 30 40 JHEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 1876591 MJLAGZRZRWJBLU-RPPGKUMJSA-N 471.502 3.949 30 40 JHEB COc1ccc(C=NNC(=N)SCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1 2182263 NNANHWGDTKOXKJ-UHFFFAOYSA-N 474.384 3.739 30 40 JHEB CCOc1cc(/C=N/Nc2nncc(-c3ccccc3OC)n2)cc(I)c1O 8452849 VGKLROXCEQFVOH-UFFVCSGVSA-N 491.289 3.702 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1 9018942 MILNYBVKSNWIDQ-NRFANRHFSA-N 485.378 3.668 30 40 JHEB C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 15016103 BPWCNRAEXBNLJK-NRFANRHFSA-N 479.474 3.898 30 40 JHEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 15884906 JYALBNKZDCGJGG-QFIPXVFZSA-N 473.441 3.540 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc12 20219829 ZETIQDVHBJLLTP-HSZRJFAPSA-N 476.529 3.660 30 40 JHEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)cc1 33011674 WOKBLPRHELOZTO-UHFFFAOYSA-N 474.473 3.949 30 40 JHEB N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57054007 YXEDHNRSSNKIGP-XMMPIXPASA-N 476.584 3.876 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1NN=CN1[C@H]3c1ccsc1)C2=O 604406316 HIZAVJXRUVJCMN-BFLLOQDSSA-N 498.948 3.555 30 40 JHEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2758173 HNJCYLGEDGSASC-JOCHJYFZSA-N 459.564 3.885 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC 4766086 MMUKTECHWONOGB-LMIFWLCCSA-N 483.561 3.803 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 9240545 MYEQRBKHUFHCCO-QHCPKHFHSA-N 490.512 3.895 30 40 JHEB O=C(C[C@H]1S/C(=N/N=C2/CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 9244435 RSJXAQBGWJZTAC-OWBBVQPASA-N 477.955 3.532 30 40 JHEB N#CC1(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc3c(c2)OCO3)CCCCC1 11685400 ONUGGXLODPKJHF-UHFFFAOYSA-N 495.557 3.646 30 40 JHEB COc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1 15133346 MYOWQXMFELNQDP-ZVHZXABRSA-N 498.385 3.977 30 40 JHEB CSCc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 15706210 GYNQBDUFRBYWHC-UHFFFAOYSA-N 485.635 3.789 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 15934780 LQLVDWVSBHPAJZ-FKIZINRSSA-N 463.515 3.961 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(=O)OC)cc2)cc1 16734810 HNOITDQCKZECOW-DEOSSOPVSA-N 492.572 3.958 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc([N+](=O)[O-])cc1 20391352 VBHIKQDPFLMKEC-HSZRJFAPSA-N 491.548 3.861 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 33743113 YXKPYDKWPRTDEF-UOSAEHAVSA-N 471.550 3.659 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1cccc(F)c1 59139942 ZGMWLXMBBMFWCO-UHFFFAOYSA-N 454.523 3.741 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408903182 VHLURYHMHJRUKG-DEDYPNTBSA-N 493.541 3.724 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC 409075910 ZANSELOQYJDNGW-CPNJWEJPSA-N 465.462 3.787 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O 409288302 FWPDVKOVUYMRFJ-UHFFFAOYSA-N 467.117 3.826 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4762189 MOVVIJGIZDVNGR-YROCYRMSSA-N 485.577 3.667 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC 4766683 KDURLVCWLAKEBY-NZCIYTFRSA-N 483.561 3.803 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1 8416279 MTWPHPVDSRXNOV-PUZWTLIVSA-N 490.556 3.804 30 40 JHEB COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)NC2=S)cc1 9310977 IKALRPHKCHKFQJ-LPYMAVHISA-N 499.548 3.986 30 40 JHEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3 10371432 SIOVYEZLFGHVAI-GOSISDBHSA-N 461.562 3.982 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32635013 HKGPBUBBNFAGFJ-MBNPTUNVSA-N 463.394 3.626 30 40 JHEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)cc1 33518543 VHNSTNIKVWBHER-ONNFQVAWSA-N 470.532 3.682 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C 35898298 RAANMZJSQKEBOM-QGCDCVKKSA-N 455.551 3.578 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1C 222590718 UFLWUBNRBOJNGC-LJQANCHMSA-N 467.591 3.988 30 40 JHEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)c4ccc(C)cc4)CC3)nn2c1C 257230608 GDBGWOCTWKXPRV-UHFFFAOYSA-N 459.594 3.909 30 40 JHEB COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408536530 RTGXJGDAOZFOMY-CYBMUJFWSA-N 495.127 3.822 30 40 JHEB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)ccc1Cl 409158676 SAUXTHDIAAWONY-CAOOACKPSA-N 455.879 3.673 30 40 JHEB CCCN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c2ccccc21 409222445 CSARTHLASHBZOW-WEMUVCOSSA-N 464.533 3.775 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409234529 LLQBQOPKLPWVME-WOJGMQOQSA-N 455.308 3.871 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC 409362970 TYHSQAOBWBUFLN-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB N#CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc21 6153584 OUFIVQKWCYTYHW-UHFFFAOYSA-N 483.619 3.855 30 40 JHEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccccc1 8834271 NFZNLOFJFKCKQX-BIBRTQAFSA-N 471.585 3.970 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 9008400 UOWYMKGPUQPHLM-HXUWFJFHSA-N 452.942 3.744 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc12 9271490 KGWHNQWNXVDBKX-NXLSWJSLSA-N 490.556 3.894 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC 9431960 PUVRZKVPRYAFBE-HHHXNRCGSA-N 458.514 3.678 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 9664968 YKPHDJLBZDOLRF-UHFFFAOYSA-N 494.525 3.592 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 20190774 UMCYMLNJGYUUBS-YHJVDBJQSA-N 461.555 3.735 30 40 JHEB CN(CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1cccc(Cl)c1Cl 30595336 XCKUJNIGZCYGJS-UHFFFAOYSA-N 474.348 3.894 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 32635265 JBMGCSXVHQAATD-PWOWGECCSA-N 459.431 3.713 30 40 JHEB N=C(N/N=C/c1ccnc2ccccc12)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 98081746 BOLKLTVHHLWMQK-LLXCYVELSA-N 482.363 3.921 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1OC 101303557 HGUIWUDMXSSBJY-LBINKXCOSA-N 495.022 3.510 30 40 JHEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)s1 222971184 CPWWANMDACLHND-UHFFFAOYSA-N 470.667 3.578 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1OC 678240 QLOJWVNAVZHMMZ-UHFFFAOYSA-N 479.558 3.912 30 40 JHEB N#C[C@@H](C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 9282858 WOSOXLQSJKFGSR-KRWDZBQOSA-N 489.525 3.599 30 40 JHEB N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21 9671636 WHKBUZIYNPJGMB-ZHACJKMWSA-N 482.993 3.755 30 40 JHEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1O 20195808 HXCUGVKQCYVBTJ-SRZZPIQSSA-N 456.280 3.536 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)cc1 32507581 IKWGIDGSMZHWMF-XFPTVMCVSA-N 484.521 3.738 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 33654906 AXCPKVSYVZPOBU-UHFFFAOYSA-N 499.980 3.565 30 40 JHEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 101308241 BCMQZWBLFZIBAH-FYSZDROOSA-N 480.995 3.689 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310336 JORZPLMWCMCUDR-DGACYOFESA-N 458.605 3.710 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 102892409 ZFHQZTNZJMQEKR-MOBKVPTQSA-N 455.507 3.646 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S/C1=N\c1ccc(OC)cc1 409018981 ZTEQSASGEIIMMC-CENQWQLUSA-N 481.574 3.557 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 4788030 CFDURMWOGXLHBU-PNDGYVOYSA-N 490.512 3.951 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC 9086274 KYGSFQZBELTJMI-QFIPXVFZSA-N 455.507 3.717 30 40 JHEB C=CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9491292 CYHSSENNVOEMEA-HXUWFJFHSA-N 471.623 3.885 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)c1 32507285 CYBWPTLFDYMBCG-QVYPKILJSA-N 452.960 3.632 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 35877293 UYYGTRMRLZFQBV-XWRIVVANSA-N 473.591 3.605 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OC)c2)cc1 102561288 NNIGQULYTPANTM-MRJHHRETSA-N 450.447 3.722 30 40 JHEB COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918496 ADIJLNHTNIIQSP-DPCWDAOZSA-N 472.626 3.847 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cccc(COC)c2)S1(=O)=O 224587953 SGKAIWNUMOAUEO-UHFFFAOYSA-N 458.536 3.556 30 40 JHEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409088986 IAWOCHOLLMNSGK-YXOZVIAHSA-N 483.480 3.838 30 40 JHEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1 409363596 WWBWEWCMBYTCTH-UHFFFAOYSA-N 473.445 3.817 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 1004087 STLVUINGUWYULU-UHFFFAOYSA-N 465.369 3.829 30 40 JHEB C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2110699 JSTXBRBBTWDIMI-LVXARBLLSA-N 459.546 3.835 30 40 JHEB biogenic Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1C 2754832 LJUBPXHISILQNX-UHFFFAOYSA-N 463.331 3.864 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 4766907 LNFJWNBQGAWCKO-JPJOULJCSA-N 476.913 3.813 30 40 JHEB COc1ccccc1-n1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2ccccc2c1=O 9283161 QGWWTEZUDXIODI-UHFFFAOYSA-N 481.537 3.920 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccccc2F)cc1 9850167 QCFSUGBSYXLNNM-ZFKOLIOCSA-N 456.495 3.865 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C 9993786 YZLPUUYOHSFBFU-XMMPIXPASA-N 482.552 3.833 30 40 JHEB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)O[C@@](CC#N)(c2nccn2C)C(F)(F)F)c1 24979008 RMYTXBTXOHVQNO-FQEVSTJZSA-N 486.516 3.759 30 40 JHEB CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)sc2c1CCCC2 408529366 CTRNQKSAFRMSMF-HNNXBMFYSA-N 453.520 3.714 30 40 JHEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)s1 409333029 AVLXCBSTAJPYOR-OBKPUWMWSA-N 498.380 3.753 30 40 JHEB CC1(C)COCCC[C@H]2CN(Cc3cccc(C#N)c3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604366 BCXKJAHIYBODLM-GSDHBNRESA-N 467.654 3.823 30 40 JHEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1C 1899012 ATJHGMFLLMSXHA-UVHMKAGCSA-N 487.541 3.910 30 40 JHEB COC(=O)c1ccc(NC(=S)/N=C(/NCS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1 4465430 KRDBIWNSGPOWKS-UHFFFAOYSA-N 481.599 3.946 30 40 JHEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1 5067630 ZWMXENLBUCBJMU-HXUWFJFHSA-N 476.558 3.644 30 40 JHEB COc1ccc(C(=O)/C=C/C(=O)N(CCc2cccc(C)c2)CC(=O)NC2CCCCC2)c(O)c1 12491022 LPMORXJNALBECF-BUHFOSPRSA-N 478.589 3.968 30 40 JHEB C=CCNC(=S)N1[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@H]2CCCC[C@@H]21 16756333 YFTWRVRQHXXSJK-VABKMULXSA-N 478.618 3.980 30 40 JHEB Cc1ccccc1Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cs1 25572374 CONJOAUBBDNPJR-UHFFFAOYSA-N 453.593 3.573 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32506565 GKZGMYZOIUHVDT-YGEWYJIPSA-N 455.388 3.838 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 102561786 MQWHTFUFDPNXFR-NXLSWJSLSA-N 472.497 3.873 30 40 JHEB O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 102629392 FYRPXFOYLGHJPP-QOMWVZHYSA-N 450.447 3.894 30 40 JHEB CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118918455 IJGRNPPRKDQZNS-FIDKLJKGSA-N 461.599 3.517 30 40 JHEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OC 408632715 JTUMITJBJZQMFH-JMIUGGIZSA-N 468.487 3.992 30 40 JHEB COCc1c(Br)c(C)n(CC(=O)Nc2ccc(Br)c(C)c2C)c(=O)c1C#N 409369281 JTRFDWYCCBZHTB-UHFFFAOYSA-N 497.187 3.955 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409387630 RVTBARTYIRJJST-HAHDFKILSA-N 476.554 3.719 30 40 JHEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)cc1C 2435026 VDUWVXMMOGWMNV-MZJWZYIUSA-N 456.531 3.894 30 40 JHEB N#Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 3578922 PYYLWELUJUQFEZ-UHFFFAOYSA-N 463.437 4.000 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC 4762533 KJFPVHHVMKYYPC-OTPBECDQSA-N 453.535 3.794 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 8837851 STFJOCHVRAZQHZ-JOCHJYFZSA-N 465.481 3.708 30 40 JHEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9436601 IRWROCZFVADCMR-OAQYLSRUSA-N 453.495 3.522 30 40 JHEB C=CCn1c(-c2ccc(OC)cc2)nn(CN(CCCC)[C@H]2CCS(=O)(=O)C2)c1=S 12884391 WJXBAHCODZJIDO-SFHVURJKSA-N 450.630 3.522 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1 20264963 SRFVCPLCWNSOBK-VWLOTQADSA-N 492.572 3.561 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(Cl)cc1 20310179 GQCJUGYVSNZERE-OAQYLSRUSA-N 458.942 3.974 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1C 20759552 UUSFAIOLDJCKQI-UHFFFAOYSA-N 495.664 3.974 30 40 JHEB biogenic COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1 32506578 ARAQPBBBWFKSPN-WEILNZSZSA-N 485.414 3.846 30 40 JHEB CO[C@H](/C=C/CC/C=C/C(=O)O)[C@H](O)[C@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1 35464543 SLGMSTJSVRGVPB-ZRXKLKAHSA-N 489.609 3.660 30 40 JHEB biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 36053459 JKBLWFSUMNMWEU-PMOQBDJRSA-N 461.514 3.629 30 40 JHEB C=C1C[C@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C 72320635 JFYYCQXZVIOBKU-RRJPEYNWSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)ccc1OCc1ccc([N+](=O)[O-])cc1 100058696 JEQXBWDNOYTPNI-MNEWTKCZSA-N 473.485 3.714 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1 102543502 MCTQEDVANGLGDQ-AYWGPLOBSA-N 482.577 3.866 30 40 JHEB 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](CS)C(=O)O 252347007 RMDHGXDQIQAJFN-RXLCTCQVSA-N 491.650 3.710 30 40 JHEB C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cccc1OC 408533856 RBQKXVUSLQJRPX-AQTBWJFISA-N 456.545 3.815 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC 408931636 OGFXPJMSUCBSNF-MOSHPQCFSA-N 454.479 3.911 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C#N)n2CC 6148055 IPKBYXDZRIXSIA-UHFFFAOYSA-N 471.608 3.689 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 9324570 AJFJMNLMJHATCU-QHCPKHFHSA-N 482.577 3.879 30 40 JHEB C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1 9779491 UOJUQLINYRUSMB-UHFFFAOYSA-N 490.581 3.907 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(Cl)c3n2C)cc1 11726423 UYIGRYDMRPEDND-XTQSDGFTSA-N 461.996 3.997 30 40 JHEB Cc1cc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)ccc1Cl 12796349 FXGQWXVOLISFSN-UHFFFAOYSA-N 454.958 3.951 30 40 JHEB C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2O)c2ccccc2S1(=O)=O 13893105 IUXYDJGNQJJTOH-UHFFFAOYSA-N 460.511 3.564 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 14244089 IRUGHVQGOVDLHS-UHFFFAOYSA-N 455.923 3.618 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC 16734646 TZPLJBBEIMLEDW-VOIUYBSRSA-N 479.529 3.808 30 40 JHEB N#CCn1c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3)c2c1=O 22793405 PKFPJKKJPPZGPT-UHFFFAOYSA-N 499.596 3.695 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1 22918705 ANAYHEHRUDBDLN-UHFFFAOYSA-N 453.793 3.792 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32507594 XLPYQIRQVGTINZ-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB NC(=O)c1cc(-c2cs/c(=N/C[C@@H]3CCCO3)n2/N=C/c2ccc(OC(F)F)cc2)ccc1O 102960918 QVFLIBFTEGTPNA-YHMSIQAPSA-N 488.516 3.584 30 40 JHEB CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@H]3O[C@@]34CC3(CC[C@]4(C)[C@H]21)OCCO3 118919168 RIHYEPXTXIUQGL-VOWNJQOWSA-N 476.610 3.824 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1cccc(I)c1 408740037 CPDZNHXRJAKZPJ-UMXKZIAQSA-N 483.718 3.711 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1O 409200698 JUVGSUPJTLBBSC-UNOMPAQXSA-N 454.504 3.813 30 40 JHEB CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccccc1C 409269023 CZAGTPRINUFVEU-JMIUGGIZSA-N 454.264 3.824 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc(-c4ccco4)no3)C[C@H]1C)C2=O 604406260 ZPLZHTGZLFOPCK-BGJPBQGDSA-N 485.880 3.597 30 40 JHEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)O 1531326172 CMJIVXPICIPDJZ-WYMPLXKRSA-N 488.338 3.856 30 40 JHEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)cc(I)c1O 9264391 QLEJJDZUVPJFPY-OMCISZLKSA-N 463.029 3.509 30 40 JHEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1 9442488 UAUZOUZCEZYAGG-BBRMVZONSA-N 496.010 3.559 30 40 JHEB Cc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 13041534 JPGIZRDFORGMQJ-XZHYIPMRSA-N 465.394 3.673 30 40 JHEB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c3ccccc3n2)o1 13121117 UWQGRLIYUIBNBS-UHFFFAOYSA-N 486.553 3.822 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 19855778 IYRRPBSNLDJIRO-PTFSYIGCSA-N 451.548 3.564 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN(C)C)c1 20309893 YKRZQWRPWLLWHX-HSZRJFAPSA-N 452.551 3.938 30 40 JHEB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1OCc1c(C)noc1C 21229966 QITFGSFXWOIAFY-WCXSULPESA-N 469.538 3.878 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 43732453 UXQCSAHOXKOJMJ-DQMJNTIXSA-N 485.581 3.651 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)cc(CN2CCOCC2)c1C 66089579 YNVUUZWELBHOGJ-QFIPXVFZSA-N 468.594 3.626 30 40 JHEB N#Cc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 67292062 IAPCRGNRGADYBC-UHFFFAOYSA-N 464.481 3.662 30 40 JHEB COc1cc(NC(C)=O)c(OC)cc1N/N=C1/C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1N 101491134 VHFYQIYVGCCSJX-WGOQTCKBSA-N 499.742 3.709 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702793 QWIIBYFGBDNLBF-JOCHJYFZSA-N 467.518 3.875 30 40 JHEB O=C(COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(F)cc1 409357753 KCXFPSSNZKHAFV-UHFFFAOYSA-N 466.856 3.794 30 40 JHEB COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OC 2216988 JOBZSTFDHHSKPG-IBGZPJMESA-N 459.550 3.603 30 40 JHEB Cc1nn(CSc2nnc(C)n2/N=C/c2cc(Br)cs2)c(C)c1[N+](=O)[O-] 2733190 OTEMGBOSSWFXBI-FZSIALSZSA-N 456.351 3.764 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 3304909 IHJIMJKJGGKDBC-NTEUORMPSA-N 487.537 3.505 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 9007846 HAGVHELLGHRLTB-COUQNMRISA-N 497.592 3.580 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9046768 NBPDXYMFJVTGDE-SBXHHDGASA-N 464.562 3.538 30 40 JHEB Cc1sc(NC(=O)CSc2nnc(COc3ccc([N+](=O)[O-])cc3)n2C)c(C#N)c1C 9059330 IAIJYTPQTZGDLW-UHFFFAOYSA-N 458.525 3.583 30 40 JHEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)N4CCCC4)nnc3c2CO1 9446738 QUWMKAASUGUWRC-UHFFFAOYSA-N 462.579 3.910 30 40 JHEB NS(=O)(=O)c1ccc(N/N=C/c2sc(Nc3ccccc3)nc2Cl)c([N+](=O)[O-])c1 9631381 RAZULIYGEJCMQG-DJKKODMXSA-N 452.905 3.542 30 40 JHEB O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1 9666195 DJKYMPIWFUPSNT-WKULSOCRSA-N 458.485 3.712 30 40 JHEB COc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726732 VEWUYNLAUIMGFI-CYBMUJFWSA-N 454.581 3.992 30 40 JHEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1 9980152 SWUYJVJHMXBCHG-SFHVURJKSA-N 459.483 3.594 30 40 JHEB C=CCn1c(S[C@@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC 12944586 RVQKEIAMAJVCTJ-LJQANCHMSA-N 451.552 3.819 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 19727465 YKUNGWPTQJSVOV-OCCRYCDCSA-N 456.495 3.550 30 40 JHEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 19848624 JHTGQXWAHGCPLU-UHFFFAOYSA-N 478.349 3.919 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32639159 AKYGKCPWGPVORC-QVYPKILJSA-N 452.960 3.713 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 100293409 HARCZTWHTBQRQI-OOADYSHXSA-N 465.394 3.673 30 40 JHEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 102873365 NLZUMZNOBBYENR-NPJIAGGLSA-N 471.557 3.952 30 40 JHEB O=C(N[C@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21 103667420 VLXHZQQUTCVLGU-XMMPIXPASA-N 484.508 3.744 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408900972 AYPSQCAKERRPGK-DEDYPNTBSA-N 492.553 3.514 30 40 JHEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c1O 408975135 HZRUUESIUPEGIV-YDZHTSKRSA-N 468.905 3.741 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409330286 KPJBBFIGGBSKHA-UHFFFAOYSA-N 452.536 3.581 30 40 JHEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 8824403 RVESQOANRVKHNB-UHFFFAOYSA-N 464.547 3.911 30 40 JHEB C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 8825162 XBTYQUOEFMIXHK-CYBMUJFWSA-N 456.421 3.642 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9007832 VQSAHSZFOWFSQV-SBXHHDGASA-N 482.577 3.866 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1 9028355 JEQXBWDNOYTPNI-ILMPCEPSSA-N 473.485 3.714 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 9073363 QCOQDLOXEHOIII-NRFANRHFSA-N 450.514 3.620 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 9184810 NIKHRYXWXVVZKV-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC 16734640 TZPLJBBEIMLEDW-UPCLLVRISA-N 479.529 3.808 30 40 JHEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740961 TVOVMRJHMUWHRA-KUQLFPQVSA-N 460.421 3.736 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1C 21486969 KYZDJKHEKMDKMF-DEOSSOPVSA-N 482.552 3.833 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102930750 LPIAMWJQEFXAIX-ZHHPLPSFSA-N 461.518 3.721 30 40 JHEB COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056843 SBXLMAVKHJLVHA-UHFFFAOYSA-N 465.531 3.718 30 40 JHEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccc(Cl)cc1 408529296 CPUCZSJXMXGLMV-AWEZNQCLSA-N 467.650 3.546 30 40 JHEB CCO[P@@]1(=O)N/C(=N\C2=NC(C(F)(F)F)(C(F)(F)F)N=C(CC)O2)N(C)C1(C)C 1884097 BENSDSDDRCIBDI-GDLZYMKVSA-N 451.308 3.859 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8837805 IBLZRNICNFSBIZ-FQEVSTJZSA-N 482.562 3.642 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 8859225 PJZDSXTZZQUBLV-DQAKALGJSA-N 485.465 3.529 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 9177861 VWDHQFWFYSUEOR-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB C[C@@H]1CCc2c(sc3nc(SCC(=O)NCCC#N)n(-c4ccccc4F)c(=O)c23)C1 9481926 IOSOUVIGAIRNNY-CYBMUJFWSA-N 456.568 3.833 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)nnc12 9956311 YUMVAVSMJCZBLW-CYBMUJFWSA-N 464.576 3.998 30 40 JHEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 13574310 JTHQZWNUAZZWHV-FQEVSTJZSA-N 455.474 3.735 30 40 JHEB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1 35351245 QESBRKFENNZAGG-QHCPKHFHSA-N 498.649 3.848 30 40 JHEB Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@]2(C#N)C(ON=C3CCCCC3)(ON=C3CCCCC3)N=C(N)[C@@]12C#N 97960660 HSBYADFOPVWUBC-ZNZIZOMTSA-N 499.575 3.916 30 40 JHEB CCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1[N+](=O)[O-] 105821440 NKZWWVFIFWEINJ-RSTPCFTMSA-N 472.523 3.982 30 40 JHEB COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408567289 QVOUCCIHZPPMIT-FBQMUFCQSA-N 484.512 3.668 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408703008 ZSUKHPNQLNMKOL-NRFANRHFSA-N 470.478 3.702 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)cc1 409284264 SYIMFDJLFWDPFN-UHFFFAOYSA-N 458.312 3.680 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 9242491 KOUPHHAGCNPZMM-XMMPIXPASA-N 479.577 3.561 30 40 JHEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nnc12 9509437 UWYKGPCNKZLFGA-RUZDIDTESA-N 472.574 3.551 30 40 JHEB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 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409357014 ICTYPQCTJBNNNH-LLVKDONJSA-N 494.729 3.731 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OC 409361026 PSYFIOVYVNIVRL-UHFFFAOYSA-N 452.692 3.808 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1 409405192 NDBOHIIWQYOEOV-YKTUVVHCSA-N 479.920 3.507 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(OC)c1 1531099564 ADPSJFUMQRURLE-WYMPLXKRSA-N 488.338 3.554 30 40 JHEB C=CCN(CC=C)C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 8803439 TWPLANCDDSHUQN-UHFFFAOYSA-N 473.558 3.788 30 40 JHEB Cc1cc(C)c2c(=O)cc(/C(O)=N/c3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)oc2c1 9184860 ULGHGSXRJPNQHI-UHFFFAOYSA-N 464.503 3.945 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1 9645847 IKXUHRHHQBBOCV-UHFFFAOYSA-N 478.555 3.575 30 40 JHEB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 13121171 WJGDLHZWKZKTRP-VWLOTQADSA-N 474.586 3.553 30 40 JHEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc([N+](=O)[O-])cc4OC)C3=O)n2)cc1 13898974 GSTWHMCARYMWJY-CLCOLTQESA-N 466.479 3.926 30 40 JHEB CN1CCN(C[C@@H](O)Cn2cc(/C=C/C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 19901322 YHEIWOUPLXWGPC-YVWYTEFXSA-N 482.422 3.908 30 40 JHEB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1 19942236 LXTNCIOMLKJURA-UHFFFAOYSA-N 480.615 3.681 30 40 JHEB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35326333 NZUIZVATQJHARJ-UHFFFAOYSA-N 453.564 3.638 30 40 JHEB N/C(=N\OCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(-n2cnc3ccccc32)nc1 65623058 BQDZUOMYXCEEMI-UHFFFAOYSA-N 454.412 3.715 30 40 JHEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1 100260502 PDBGHSRLNFYEGK-OMUIKQHUSA-N 490.921 3.832 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102737033 JLLNJLVJTQFVEQ-LEQIOXTRSA-N 488.500 3.627 30 40 JHEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1 102869001 AHXXPPDCPXSUIS-ZHHPLPSFSA-N 460.486 3.739 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 169693412 RLFAZIBMJGJECW-GTUCUNSHSA-N 471.550 3.659 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515831 NXMYPKUHWMEVAE-DBXWQHBBSA-N 453.919 3.881 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)cc1 409326247 IWQCLCWGLYQIMD-UHFFFAOYSA-N 458.312 3.847 30 40 JHEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C=O)c2ccccc21 409336071 ROPDDMKCRVKQIF-SRZRKRBTSA-N 452.466 3.827 30 40 JHEB COc1ccc(OC)c(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1 2637816 NAKFGKWFXQPZBC-DEOSSOPVSA-N 466.563 3.549 30 40 JHEB C=CCSc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1 3345987 GASMBTUWRDLTFW-UHFFFAOYSA-N 490.632 3.967 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 8817016 FLXOVKIULUHTMN-HSZRJFAPSA-N 462.525 3.850 30 40 JHEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 9243837 ABUBFPSOHDUKHM-QHJNZIPSSA-N 450.504 3.623 30 40 JHEB COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1 9443893 CWTLGNPXKHSASH-NGCUXHAMSA-N 472.523 3.599 30 40 JHEB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O/N=C(\N)c1c(Cl)cccc1Cl 14074982 PMRITIZCEODUKK-MRXNPFEDSA-N 478.785 3.813 30 40 JHEB Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 18254848 ODRSSOQWOHNABY-MOSHPQCFSA-N 452.561 3.633 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32507625 MNVVRFMARISDKD-FBILQTODSA-N 499.839 3.947 30 40 JHEB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(C#N)c2)cn3C2CC2)CC1 51364285 KVZTWLLAWJKJFJ-UHFFFAOYSA-N 474.536 3.846 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317291 KEWKLNMXNHATIC-ZWTLYLSISA-N 471.387 3.674 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 102709180 GONAGYCURJTRJS-NHFXJNLRSA-N 473.367 3.749 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl 102860169 VFPZBCGGDPHGFF-MOBKVPTQSA-N 488.943 3.632 30 40 JHEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccccc1Cl 408531309 GRCJVBBLVJGZGS-LBPRGKRZSA-N 467.650 3.546 30 40 JHEB O=C([C@H](O)c1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562820 DNOPCXJXLSFAKS-NVXWUHKLSA-N 464.337 3.878 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)c(C#N)c1C 408637326 ILNHRGTZTSSXBQ-UHFFFAOYSA-N 484.563 3.579 30 40 JHEB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c(OC)c1 409107179 QRTUAMJWFGOYFM-WOJGMQOQSA-N 459.483 3.667 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409153795 MWLNHJBPDQIAHZ-MDIFQPDJSA-N 496.545 3.700 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409240304 GJNJWSWAEWNCBQ-WOJGMQOQSA-N 455.308 3.871 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 409327720 LTMYQZFGOZLUDM-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB Cc1ccc(OCC(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 2361099 QDDQGVRJZCOPJW-UHFFFAOYSA-N 463.511 3.803 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 9244344 VWYKVENLYHHIAK-SBXHHDGASA-N 482.577 3.809 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(OCC)cc1 13506287 VNDWGLUIFCZTHM-HSZRJFAPSA-N 469.607 3.691 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 15934782 LQLVDWVSBHPAJZ-MPBGBICISA-N 463.515 3.961 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 102169258 LIVFTDGCFHLBKM-ZHHPLPSFSA-N 451.567 3.798 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102864652 AKTUMRZWAOZVFZ-PJCCXHTNSA-N 489.278 3.987 30 40 JHEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C1=O 409142395 KFLQVVMSPMZXBQ-ZDLGFXPLSA-N 472.364 3.696 30 40 JHEB CCc1ccccc1/N=C1/S/C(=C\c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C 1128569 BMHOXMKUSSKJLV-QRPQPOARSA-N 465.575 3.720 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nnc12 3286134 KVFUDNPSIWXUAL-SFHVURJKSA-N 477.590 3.803 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O 3446760 JWKFBXUOGIUHHX-ZDUSSCGKSA-N 457.577 3.732 30 40 JHEB Oc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 8826670 NLQUWYQAGSXOSQ-FSJBWODESA-N 488.321 3.505 30 40 JHEB CCCCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 10326325 WWTAMUMMEMEZRG-AREMUKBSSA-N 452.551 3.868 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1 11913805 NWQSEGWNJIEKEZ-KNQAVFIVSA-N 487.549 3.626 30 40 JHEB C=CCc1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C#N)cc2)c(OC)c1 12771564 COZQBCDTVDWFAN-HSZRJFAPSA-N 478.570 3.931 30 40 JHEB CCCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 16740939 UIXHTFLFOQDACU-NUQINZOXSA-N 450.504 3.767 30 40 JHEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 101399386 HXCUHNGDAAKFGD-CJKMCJCZSA-N 462.300 3.682 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C 102805711 ODCJEKZNEHKSHY-GHNGSUTGSA-N 498.513 3.783 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C 102881024 SAKQPDGKWXPPRP-IAMBOQNYSA-N 467.566 3.525 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102925917 MHGNMPUQYNDFGK-MRJHHRETSA-N 496.907 3.965 30 40 JHEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCCOC)C2=O)cc1OC 409235774 QMTVAUXORCJILP-PTNGSMBKSA-N 489.331 3.937 30 40 JHEB COC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409307535 VJENTMLOPMNFFA-UHFFFAOYSA-N 458.312 3.716 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1ccc(OC)cc1 9426875 WVDWNBOCSNIZST-UHFFFAOYSA-N 467.570 3.720 30 40 JHEB CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N/c1ccc(N2CCOCC2)cc1 13881309 GTGJYMAQOWKJSJ-ZOSJBBHMSA-N 467.547 3.884 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1O 20102608 RCEREDDSPORZDT-ZSEKCTLFSA-N 493.516 3.814 30 40 JHEB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)cc2C1=O 49632629 FSASEMIFHCJELJ-VWLOTQADSA-N 482.515 3.957 30 40 JHEB O=[N+]([O-])c1ccc(NC(=S)/N=C(\NCS(=O)(=O)c2ccccc2)c2ccccc2)cc1 96463896 CSEXDRXVSWMPMN-UHFFFAOYSA-N 454.533 3.759 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC 102521049 ISUDMAWJWJKJNN-YDJIHCHBSA-N 473.595 3.541 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102798820 JXQFCQNYVZBVIK-LFVOPCPISA-N 452.488 3.882 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc2cnccc12 408740770 HZLHBRCKLZJQRD-IMQYADFFSA-N 453.321 3.764 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OCC 408987684 GIOYTZJSOHVASC-STZFKDTASA-N 492.528 3.594 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O 409129175 FPNDTCNGKVLHMX-GZTJUZNOSA-N 490.297 3.958 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12 409294431 MFCLIFOZIITBMM-UHFFFAOYSA-N 466.339 3.605 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409297627 UKLWDQOHUNXUQT-ZDUSSCGKSA-N 458.312 3.680 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccsc1)C2=O 524729516 WLSUPAILDAYICY-YHBNFXLMSA-N 473.934 3.899 30 40 JHEB biogenic Cc1ccc(OS(=O)(=O)c2ccc(Br)cc2)c(/C=N/N=C2\NC(=O)C(C)(C)S2)c1 2158133 JWDWMYCJJVIYRE-SRZZPIQSSA-N 496.408 3.857 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9436783 FOTVEQUJCFGKGR-NRFANRHFSA-N 454.479 3.997 30 40 JHEB C=CCn1c(SCc2nc3ccccc3o2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9635058 AMEINMXJHKPITC-UHFFFAOYSA-N 497.602 3.586 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4OC)n3)cc2C1=O 9701662 VBAHVJGXSNKZMW-UHFFFAOYSA-N 491.525 3.975 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1 11913803 NWQSEGWNJIEKEZ-DENIHFKCSA-N 487.549 3.626 30 40 JHEB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)OCC(=O)N(CCC#N)c1ccc(OCC)cc1 14095945 NMRWAARVXFZGJR-QHCPKHFHSA-N 498.555 3.682 30 40 JHEB CCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)cc(Br)c1OCC(N)=O 21187890 PFUUKCSRJVQXKE-AUEPDCJTSA-N 479.400 3.649 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1 32505032 NXGCOTZWBCINPG-SUCZBDQYSA-N 484.521 3.558 30 40 JHEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc34)CC2)cc1OC 44167525 FEGXRXZBXJBPAN-UHFFFAOYSA-N 476.533 3.996 30 40 JHEB COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)cc1 100775639 HXCOEMVABKADOB-AKJJSLRDSA-N 465.502 3.697 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316308 VWHZJEJBOKKTSP-VLWKVARASA-N 485.414 3.846 30 40 JHEB O=[N+]([O-])c1cc(I)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1 409073243 GJNHMDSJJCQWKT-PTXOJBNSSA-N 452.130 3.765 30 40 JHEB CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1 409288173 DMZJACXDTGCMBM-UHFFFAOYSA-N 458.312 3.546 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409362936 SPBVBYYLBTVKHK-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 3117446 VPSFZAWAIQCSOH-IBGZPJMESA-N 453.564 3.825 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 8996978 TYCIMNFUGBJQKQ-MRJHHRETSA-N 485.378 3.511 30 40 JHEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)c1 11865349 OJLVXKDPZIMHCG-YSPCRFRPSA-N 470.525 3.798 30 40 JHEB biogenic CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(-n4cncn4)nc3)c2C#N)C1 12789533 DVLYOHVBKXNRTG-INIZCTEOSA-N 478.578 3.932 30 40 JHEB C=CCNC(=S)N1[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H]2CCCC[C@H]21 16756335 YFTWRVRQHXXSJK-ZLNRFVROSA-N 478.618 3.980 30 40 JHEB Cc1c(N/N=C(C(=O)c2ccccc2)/C(O)=N/c2cccnc2)c(=O)n(-c2ccccc2)n1C 18006623 KMGGIQJGEIEBKB-QUPMIFSKSA-N 454.490 3.818 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1 32506576 ARAQPBBBWFKSPN-WDQZEOHESA-N 485.414 3.846 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 49597307 DQQUPYHZDIQPRU-LJQANCHMSA-N 499.643 3.802 30 40 JHEB C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985423 WFBCMLPULSONIQ-HSZRJFAPSA-N 450.516 3.846 30 40 JHEB O=[N+]([O-])c1cccnc1N/N=C\c1cc(Br)cc(I)c1O 96624562 QLEJJDZUVPJFPY-SOFYXZRVSA-N 463.029 3.509 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OC 409180330 QVLUUINCYTXVPF-STZFKDTASA-N 450.516 3.945 30 40 JHEB CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N(c3ccccc3)C(C)C)(CC1)CC2)c1ccccc1 3167566 FORAIFLFRQIDEV-UHFFFAOYSA-N 464.654 3.530 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2sc(C)c(C)c2c1=O 3286744 TUWDISOQCBPQIQ-UHFFFAOYSA-N 460.537 3.908 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1 4767135 CCEAPBNRUALIJI-MMACOIQUSA-N 475.969 3.921 30 40 JHEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)c1OC 8791286 OOADLWBTJWWEHC-RWTNITNYSA-N 489.480 3.641 30 40 JHEB biogenic COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1OC 9341824 OIIWDZAUOVCFOJ-KBKYJPHKSA-N 460.494 3.905 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)cc1 9359999 VLBFVLKUMRIRLI-SBXHHDGASA-N 464.562 3.920 30 40 JHEB CCN(C(=O)COC(=O)/C=C/c1ccc(OCC#N)c(OC)c1)c1nc2ccccc2s1 9506785 ZHVSBBICAJEDMQ-PKNBQFBNSA-N 451.504 3.817 30 40 JHEB COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)c1=O 12273847 OHMVEYSTHNSYQZ-VVZDOHCZSA-N 481.577 3.666 30 40 JHEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1 12469913 SWELGUBQVKWDQT-APPAOHSRSA-N 455.536 3.852 30 40 JHEB O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 13570631 QCFNGYMAVUOMCS-WMZOPIPTSA-N 466.342 3.759 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC 20149819 KSVHENXTVFOWGF-JOCHJYFZSA-N 450.491 3.590 30 40 JHEB COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 29123704 GQRYDKSIXWXTSH-NXZHAISVSA-N 452.459 3.809 30 40 JHEB CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C/c3ccccn3)c(=O)n2-c2ccccc2)cc1 33636413 UKEUSISIFBIATG-QDBKMMTNSA-N 451.551 3.632 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Br)cc1 33780458 LIXIKWOHZARZKV-ONUMYQOESA-N 462.340 3.625 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C 35898299 RAANMZJSQKEBOM-BUVFEPMLSA-N 455.551 3.578 30 40 JHEB C#Cc1cccc(NC(=O)CNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1 40151968 XGDMJXXJOSEXLW-UHFFFAOYSA-N 470.554 3.560 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(C)cc(C)cc3n2C)cc1 100823962 SVXYMORJYONJCO-VHXPQNKSSA-N 455.605 3.960 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 408720104 XKYDXZFPHXPMEC-ZKKFKWFVSA-N 458.857 3.998 30 40 JHEB N#Cc1ccc(Cl)cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O 409296215 SLMRGOPZMANIJL-OYRHEFFESA-N 474.856 3.536 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1 409409816 XKGIVUOSPILVPG-YHDSQAASSA-N 461.474 3.714 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)nn1 1507102 ATLUMTILOLOBPF-RGVLZGJSSA-N 463.313 3.505 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 2265802 NIKYPVXSYUEWCJ-XMHCIUCPSA-N 468.447 3.521 30 40 JHEB COc1ccc(Cn2c(=O)[nH]c3cc(/C(O)=N/CCc4c[nH]c5ccccc45)ccc3c2=O)cc1 4791504 OLQNPOVHGOFLSM-UHFFFAOYSA-N 468.513 3.775 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CC)cc1 9601152 CZKBUKCGSVGRJN-LIJORCRASA-N 469.519 3.542 30 40 JHEB COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)ccc1OCC#N 12881828 VVSHLIGDTVEQCL-ZRDIBKRKSA-N 482.562 3.500 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC 19972603 BAVNYGPDLXUPOJ-QHCPKHFHSA-N 482.577 3.941 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1 32604137 ZIMLLDVZCAXUKP-UHFFFAOYSA-N 470.551 3.896 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 102863091 GHROUYLBIBMBIX-NXLSWJSLSA-N 482.552 3.759 30 40 JHEB CCOc1cc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)ccc1O 1283086 PFGFVYROCHGERF-JFLMPSFJSA-N 487.541 3.986 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1OC 8904709 GRIYXWGUDUXUEC-MRJHHRETSA-N 456.539 3.759 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1 9066882 GDOOSHRWYABPLU-MRJHHRETSA-N 458.917 3.623 30 40 JHEB C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1[C@@H]1COc2ccccc2O1 9257985 OMEWWKCTGZGHQZ-KRWDZBQOSA-N 453.549 3.647 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 33743115 YXKPYDKWPRTDEF-ABTLNGFYSA-N 471.550 3.659 30 40 JHEB Cc1ccc(NS(=O)(=O)c2cccc(/C(O)=N/S(=O)(=O)c3ccc(F)cc3F)c2)cc1 40129711 GCMVZGBFCXPRTL-UHFFFAOYSA-N 466.487 3.768 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 72191491 NSRLQXSPTCBSQK-CQSZACIVSA-N 483.525 3.523 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21 101261953 SMULILOLKTXITO-SLYHKUFVSA-N 474.007 3.743 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 101313905 REVZHIILSPSRJL-JBCNATCCSA-N 491.525 3.809 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1Cl 102534693 ZQAIPTPVZLNABI-NHFXJNLRSA-N 455.898 3.959 30 40 JHEB C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 224744765 SWIYXHLZHVGUDK-UHFFFAOYSA-N 450.929 3.809 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 409135558 RDSASLGXADZPLY-UHFFFAOYSA-N 489.903 3.679 30 40 JHEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC 409242075 UJKCAFGBMOFINA-UDWIEESQSA-N 454.479 3.911 30 40 JHEB COC(=O)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409297018 JXGSSRCHHKTZNW-UHFFFAOYSA-N 472.339 3.891 30 40 JHEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21 409336073 ROPDDMKCRVKQIF-XWYWGPMTSA-N 452.466 3.827 30 40 JHEB CC(=O)c1cc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)ccc1O 604405106 WSSXORBDFYEFLR-UXSCPUMKSA-N 477.469 3.589 30 40 JHEB biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1OC 4767509 LKZOHAKBVNADLA-OTPBECDQSA-N 483.561 3.803 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(O)C(=O)N1CCN1CCOCC1 8969313 QECUDOGOWZASJF-DEOSSOPVSA-N 498.551 3.532 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9271234 IGUHMCSUWYYFSO-IUKMQXEJSA-N 494.588 3.626 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 9969638 ZLRIRKLRYPJEAN-OAQYLSRUSA-N 464.430 3.984 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1C 10002531 KHORTFWJCOYKGX-UHFFFAOYSA-N 495.605 3.759 30 40 JHEB CC(C)n1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3nc21 11690799 TVNBFIKKWKBMNY-LGUFXXKBSA-N 462.307 3.605 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 15924679 BAJGZISMZLHZNS-QMHKHESXSA-N 488.500 3.783 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 15934764 OOCSGYWKKWHOTR-WAIKUNEKSA-N 488.500 3.783 30 40 JHEB COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198236 OEBZKNYURFOXKH-JBEBIEQOSA-N 492.532 3.737 30 40 JHEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20437082 OOQZNITXPHJXLT-HSZRJFAPSA-N 463.578 3.680 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1 20569551 RMEHWUIGLUBYCG-FSJXIACGSA-N 453.535 3.794 30 40 JHEB N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1 22699775 TVQQEZGRXAIYAP-UHFFFAOYSA-N 460.968 3.832 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 59408828 KBUPCJZFFJTKRF-CHRHVFMQSA-N 450.579 3.619 30 40 JHEB biogenic COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1OC 95101266 OIIWDZAUOVCFOJ-RAWMCFOBSA-N 460.494 3.905 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102374127 OHKVRBNKTQLIAG-NPJIAGGLSA-N 478.589 3.926 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102703892 ODQDEUZKNVUZHP-NXLSWJSLSA-N 464.562 3.538 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OC 409324721 VDUFNBZFOJLDIG-CQSZACIVSA-N 472.339 3.934 30 40 JHEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1 5067629 ZWMXENLBUCBJMU-FQEVSTJZSA-N 476.558 3.644 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(OC)c1 9177208 OQZHWIQJODAQQJ-ZZIWUOEGSA-N 476.577 3.805 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 9361107 VSGSZULTTMIXAR-JOCHJYFZSA-N 455.507 3.804 30 40 JHEB CCN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)Cc1cccc(F)c1 12865552 XSNPVCMUHVWRTA-UHFFFAOYSA-N 460.575 3.537 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@H](C)O[C@H](C)C4)o3)SC2=S)cc1 13787222 BZCRIQGIHFITBK-RQKAQPNHSA-N 484.603 3.612 30 40 JHEB CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OCC#N)C1=O 16161215 YGDVIFOZSAGSMI-FOWTUZBSSA-N 454.280 3.580 30 40 JHEB CNS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 48368684 JBFQIOIQNJFSKT-XYOKQWHBSA-N 452.532 3.587 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OC 96892237 UIAQVGASEAGNSN-CPNJWEJPSA-N 450.878 3.832 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975641 WWUOGEQGZRGGLG-OCLJWFPGSA-N 481.958 3.683 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C 101310679 ZRLIWBMVISCWQY-RRQHQGNBSA-N 464.996 3.637 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 102887959 QGQGSBBLNDBQKI-NXLSWJSLSA-N 482.577 3.953 30 40 JHEB Cc1cc(C)cc(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 103027019 JXCUYSZVYACHMN-ANZZGNCFSA-N 461.609 3.584 30 40 JHEB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(CC#N)cc1 226055255 GLRVCNAVXXPPSC-UHFFFAOYSA-N 461.543 3.830 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)c(C#N)c1C 408639117 VFZZPYXHPWXAOP-UHFFFAOYSA-N 484.563 3.579 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N 408776014 KSAMXARUWFLHOL-MHWRWJLKSA-N 484.306 3.725 30 40 JHEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 409088994 IAWOCHOLLMNSGK-ZHCOZYLMSA-N 483.480 3.838 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1 781368 BXKXKYMYYIFCOU-NSYGIPOTSA-N 479.529 3.953 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 1454588 ZVXAQJZNHCCMSW-OAQYLSRUSA-N 450.447 3.792 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCC)c1 3319954 PUEPDDWQDTXUCL-UHFFFAOYSA-N 471.362 3.668 30 40 JHEB C=CCN1C(=O)[C@@](O)(CC(=O)c2cc(Br)c(Br)o2)c2ccccc21 10059214 OWNOFOHSYBKJNQ-QGZVFWFLSA-N 455.102 3.798 30 40 JHEB C=CCOc1ccc(-c2nc3s/c(=C\c4cc(Br)ccc4OC)c(=O)n3n2)cc1 16736441 QHPHXILNSPCUOL-PDGQHHTCSA-N 470.348 3.702 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 20228678 VZYCTDQVYJJNFV-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OCc1ccccc1 102537538 BLDDBZCDFANOMD-IUKMQXEJSA-N 471.557 3.952 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102883134 WTVQZBJXILTTNS-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C 102891604 OUHSLZRZDKFFRS-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 104212385 NXOASURWJKJXFQ-NHFXJNLRSA-N 473.367 3.831 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 169682496 SUHLTSQBLMHNBG-AAFGDRIQSA-N 461.474 3.714 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8836263 VTTFRRYCNJJGOT-XMMPIXPASA-N 491.544 3.968 30 40 JHEB C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 14043170 LSZISQKTSHVZDB-QGZVFWFLSA-N 495.432 3.635 30 40 JHEB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18183019 PLRXHJNRIGJJLF-SLSDLSHTSA-N 485.496 3.635 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 24772909 QTMHQGBQHZDVAW-UHFFFAOYSA-N 497.617 3.503 30 40 JHEB CCCCN1C(=O)[C@]2(/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c2ccccc21 102598736 YYBDMQFSIAOIBB-LYJWTBIJSA-N 487.556 3.717 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102797564 LWTVQPJNDQKDIV-ZHHPLPSFSA-N 460.486 3.816 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409343060 HKOHGSILRYDOAM-UHFFFAOYSA-N 480.550 3.650 30 40 JHEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409359723 XPAYSSQYDHTQID-UHFFFAOYSA-N 462.893 3.964 30 40 JHEB CC[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404490 DCPCIESAZRORSY-ZMPPFODHSA-N 462.300 3.676 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(F)cc2)n(-c2ccccc2)c1=O 2398893 OXLQZPYCIWTBMN-ILMMHNRGSA-N 485.540 3.579 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1 4787576 RMEHWUIGLUBYCG-OTPBECDQSA-N 453.535 3.794 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1OC 9311202 UGJMJFPREHYHDR-MHWRWJLKSA-N 473.348 3.854 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C 9375266 KCVUAAIWKJDYAE-JOCHJYFZSA-N 475.501 3.600 30 40 JHEB Cc1cc(NC(=O)CO/N=C(/N)CC(=O)Nc2ccccc2Cl)ccc1Br 9506953 DJECCWAQPDDCGC-UHFFFAOYSA-N 453.724 3.667 30 40 JHEB CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O 9846414 VMFNMSXNZKIIEX-ZJJRIXMCSA-N 499.589 3.538 30 40 JHEB N#Cc1c(SCC(=O)NCCc2ccccc2)nsc1SCC(=O)NCCc1ccccc1 9971164 JHNVGQWUAWRZEY-UHFFFAOYSA-N 496.683 3.917 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NCCCN(C)c1ccccc1 12537111 FTNAODWLONLRCK-UHFFFAOYSA-N 469.586 3.917 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C 19928658 ZSGBLLYMXMDTCZ-XMMPIXPASA-N 465.594 3.990 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 20440839 HPHPWIFBUSUKOT-IBGZPJMESA-N 459.340 3.598 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C(=O)O)c2)c(OC)c1 33460216 JIOSUQGITCHDDE-LSHDLFTRSA-N 466.357 3.553 30 40 JHEB CCOC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)CCc2c(C)nn(CC(C)C)c2C)cc1 40129849 UJMHATREJRIMHL-UHFFFAOYSA-N 464.588 3.680 30 40 JHEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 85902509 LJRWPDIUIZTLOJ-OQFCKVKBSA-N 478.655 3.572 30 40 JHEB Cc1cccc(Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 96306601 SIZNQFVWGVWJCR-MUFRIFMGSA-N 494.555 3.805 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1 102541630 OYONLRBBPXCWSO-COUQNMRISA-N 455.518 3.660 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1 102888476 QRKPEKPUJGGJFB-SBXHHDGASA-N 480.561 3.620 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)s1 225288542 GMMUATDUWBEWIG-UHFFFAOYSA-N 490.632 3.967 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C(=O)NC1=S 408901951 CUKSRGIPINTIQU-GZTJUZNOSA-N 458.381 3.978 30 40 JHEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(CC=C)C2=O)cc1OC 409330128 JBQNJMVHRPRPMC-UVTDQMKNSA-N 471.341 3.699 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(F)cc1 409402761 GARMKJCBSFEVLD-GKHNXXNSSA-N 497.910 3.646 30 40 JHEB CCC(=O)O[C@]1(C(=O)COC(=O)O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1569985110 ZJAUMZGHSVJYQC-UYXSPTSISA-N 492.540 3.559 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O 3446763 JWKFBXUOGIUHHX-CYBMUJFWSA-N 457.577 3.732 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1OC 19938481 RRRWFJPPLSMIKH-SSOJOUAXSA-N 494.588 3.947 30 40 JHEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1 20310460 JCZXIECGWQOFJA-DEOSSOPVSA-N 464.562 3.735 30 40 JHEB CCCOc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1 21354657 DQXVJEXMJXMRHM-UHFFFAOYSA-N 472.545 3.694 30 40 JHEB COc1ccc(/C=C/C(=O)CCN2CCN(CCC(=O)/C=C/c3ccc(OC)cc3)CC2)cc1 23477038 UBGZRFOVNGZRIX-LQIBPGRFSA-N 462.590 3.966 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32635312 ABFAYIBGMXZNSX-DZNXQGIDSA-N 452.960 3.713 30 40 JHEB C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972762 JYUUHVNVHLBYRX-IGGDJGDASA-N 451.367 3.997 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 102892644 CFHNBJZRCUSHTA-NXLSWJSLSA-N 489.528 3.565 30 40 JHEB CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 226054512 GKYSXMPFBNMAMS-UHFFFAOYSA-N 462.369 3.654 30 40 JHEB CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2C)=C(C(=O)OCC)C1=O 409054180 SCXQSCQIPHIZTI-ZHZULCJRSA-N 495.553 3.798 30 40 JHEB CC[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409407529 UKDQHMXOTXVPCG-TUEPYVCHSA-N 464.303 3.610 30 40 JHEB CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4683355 PNBAWHDFCYAVDC-KJKDQFDUSA-N 460.611 3.769 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 9044972 ALDOSTUTTVAUKP-ZHHPLPSFSA-N 466.578 3.985 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC 9274365 JNIRIZSBNCVNHM-SBXHHDGASA-N 482.577 3.784 30 40 JHEB COc1ccc(CNC(=O)C[C@H]2S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 10474429 ZSWGOLULJKFURR-UYVSLAHISA-N 453.564 3.512 30 40 JHEB COC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C(=O)OC)c1C 15227386 BUHRORXISXTNKZ-PLRJNAJWSA-N 476.514 3.849 30 40 JHEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 20171894 WWMLTKOOGXJNMO-LTDXDOBXSA-N 450.510 3.526 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1 20219708 KICOULKMDOVFBP-OAQYLSRUSA-N 487.984 3.992 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC 24147968 VDCPQRXTBCGDHU-QHCPKHFHSA-N 464.518 3.980 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl 102509844 ARIOLUCIERTYBJ-JBCNATCCSA-N 458.942 3.731 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1 102715683 XMDWTMCFTIMHQE-ZHHPLPSFSA-N 466.534 3.576 30 40 JHEB CN1/C(=C\C(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C(C)(C)c2ccccc21 103086482 WWZBXHQASMVZJX-MTJSOVHGSA-N 493.545 3.912 30 40 JHEB COc1cc(OC)c(-c2noc(/C(=N/N)c3ccccc3)c2/C(=N/N)c2ccccc2)c(OC)c1 2182277 XKRUDCYWWGMNGA-HCTXVGCHSA-N 471.517 3.790 30 40 JHEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1ccc(Br)cc1 8438679 HZMKLDPZBYERTI-SFHVURJKSA-N 480.742 3.690 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 8845730 LRUNUBCBFPXORM-FKIZINRSSA-N 463.515 3.961 30 40 JHEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 9259804 NGGXJBCKKPSGSY-SRZZPIQSSA-N 467.437 3.532 30 40 JHEB Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(I)c(C)c3)C(=O)NC2=S)cc1 9262137 PQMRJCHPCDEMAF-SBUZPKSBSA-N 477.327 3.674 30 40 JHEB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sccc4C#N)cc3C2=O)cc1 9284382 REAMEBGQDJPQQT-UHFFFAOYSA-N 475.482 3.615 30 40 JHEB CN(C)S(=O)(=O)c1ccc(Cl)c(N/N=C2\SC(=N)N=C2c2cc(F)ccc2F)c1 9349227 AWQWKSLFRXFEHU-LIJWDCAGSA-N 457.915 3.765 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1 9471289 LVUTWVIISSWVEN-SFHVURJKSA-N 453.451 3.540 30 40 JHEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 18044612 DBALLUNYDSGESE-TYGLDRHGSA-N 495.582 3.917 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1 20150080 HNRVXCANFCJWQR-HXUWFJFHSA-N 473.367 3.988 30 40 JHEB CCN(CC)C(=O)c1c(C)nc(SCC(=O)NCC(F)(F)F)c(C#N)c1-c1ccco1 32672358 DFIQXUJJBYLABP-UHFFFAOYSA-N 454.474 3.774 30 40 JHEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC2CCC(O)CC2)ccc1Cl 32958347 LACUZOMFEXSWOX-UHFFFAOYSA-N 466.962 3.894 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)c1 85945443 UPQHQPGDOCHKLG-JOCHJYFZSA-N 477.517 3.578 30 40 JHEB C=CCN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 95948454 KZOXQZFPVOMUAT-UHFFFAOYSA-N 499.614 3.878 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 101864254 IOVHXBSZVDBQPQ-MOBKVPTQSA-N 467.522 3.613 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102543051 COHGWGVKIVNHNN-NHFXJNLRSA-N 450.403 3.524 30 40 JHEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)s1 225360717 FTDFPGXVIREKQR-UHFFFAOYSA-N 452.627 3.798 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408567178 QDWHDXQMNBGELQ-NYSBEXSLSA-N 458.312 3.536 30 40 JHEB COc1cc(/C=N/c2ccc(C(C)=O)cc2)cc(I)c1OCC(=O)O 408904499 KKEFAPAKRVKEDW-AWQFTUOYSA-N 453.232 3.716 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1 409285599 UJOUKBDUBMHZDP-ZDUSSCGKSA-N 488.338 3.854 30 40 JHEB C#CCOc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409290782 NEEGBZFUTOABLP-UHFFFAOYSA-N 499.321 3.923 30 40 JHEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC 2398073 NLGTUEHPOCXZNF-DHRITJCHSA-N 493.570 3.960 30 40 JHEB COc1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1 9284671 RPSVCLGRJCENAU-UHFFFAOYSA-N 497.523 3.693 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(F)cc3)oc12 9662829 KXSUCYDFXNFNFL-HSZRJFAPSA-N 494.519 3.881 30 40 JHEB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCC3)n2N)cc1 12700802 BULJTLVOGPFLJY-UHFFFAOYSA-N 479.610 3.727 30 40 JHEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 13142434 HIAKOZJWUIGOAF-IBSNTXEOSA-N 457.602 3.893 30 40 JHEB COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)ccc1OCC#N 14621598 KPQATMHJSXTBDY-ODYWDWDXSA-N 481.505 3.603 30 40 JHEB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1sc4c(c1C#N)CCCCC4)(C3)C2 17889541 QBNOJVZAXVJFLJ-PHBHNISSSA-N 469.607 3.845 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F 20292635 HFKWYLWHOSFWLE-QHCPKHFHSA-N 468.525 3.907 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cc(OC)ccc1OC 20310583 VATRGXGUEOEEIE-HSZRJFAPSA-N 468.550 3.638 30 40 JHEB Cc1oc2c(C)c3oc(=O)c(C/C(O)=N/[C@@H](CCCNC(=N)O)C(=O)O)c(C)c3cc2c1C 82056208 ZIEDKUBMAUXDOD-KRWDZBQOSA-N 457.483 3.588 30 40 JHEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1 102880655 BYGUKXIGLQPPSI-NHFXJNLRSA-N 485.606 3.700 30 40 JHEB CCCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 109565748 RNPDUXVFGTULLP-VJBWXMMDSA-N 475.630 3.732 30 40 JHEB COc1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=NNc3ccc(C)cc3)o2)cc1Cl 408721121 KXVMKKJKZSUJBM-ROTLSHHCSA-N 490.911 3.972 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)O)c(OC)c1 408894878 JPCKCDGNHIGJHH-FQEVSTJZSA-N 483.904 3.944 30 40 JHEB COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409032140 IKDJWMLJWBVHLR-YQLNASGTSA-N 489.085 3.922 30 40 JHEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 409134551 WCVMSURRJVXYOB-UHFFFAOYSA-N 472.457 3.977 30 40 JHEB CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C 8789609 UXIOOFFEDDGBOZ-FCBHJEQDSA-N 460.542 3.922 30 40 JHEB biogenic Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 8817025 PFJGSMNYRLWEPW-NRFANRHFSA-N 450.564 3.772 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(F)c2)/C1=C(O)\C=C\c1ccccc1 9110081 BCQBLFCSCYRGBA-NTSCOXMVSA-N 450.510 3.526 30 40 JHEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)cc1OC 12886643 UBUVGIQHEXDTPS-VVNKCDPRSA-N 489.480 3.641 30 40 JHEB biogenic C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)nnc1-c1occc1C 13129619 CBGLIDULUHLHGZ-UHFFFAOYSA-N 489.623 3.794 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32983335 OSISISMSPHCPDH-HSZRJFAPSA-N 485.565 3.834 30 40 JHEB COCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114533 XLZAICGWNZGYNU-UHFFFAOYSA-N 473.558 3.651 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 33834427 YPFQWSAIHWNSJP-RFVSGWPVSA-N 475.969 3.923 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(OCC(=O)O)cc2)cc1OC 102051044 AGLNUSGHYFNIMW-NYHFZMIOSA-N 491.500 3.554 30 40 JHEB O=C(O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl 408741099 KDOLPAPJOGZGAN-OOMAIKSQSA-N 480.727 3.567 30 40 JHEB O=C(O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl 408741102 KDOLPAPJOGZGAN-RTYWOJFRSA-N 480.727 3.567 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c(OC)c1 409315680 VZVBTZDUDZLYJF-UHFFFAOYSA-N 488.338 3.936 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 8738654 NGYUYYNQVGQLNL-OAQYLSRUSA-N 478.457 3.570 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 8859227 PJZDSXTZZQUBLV-BERPAHOYSA-N 485.465 3.529 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 8916135 NBMVFJDPNLCGMG-UHFFFAOYSA-N 452.989 3.835 30 40 JHEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 9492541 ZXWAAIQUXUMURL-UHFFFAOYSA-N 462.984 3.768 30 40 JHEB C#CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567252 WEGQFCGHNFLDFU-CPJLOUKISA-N 457.530 3.955 30 40 JHEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)c1 14071080 BBMKBUHWZROGHG-UHFFFAOYSA-N 459.568 3.503 30 40 JHEB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)O[C@](CC#N)(c2nccn2C)C(F)(F)F)c1 24979013 RMYTXBTXOHVQNO-HXUWFJFHSA-N 486.516 3.759 30 40 JHEB COc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC 31861354 QIJNPXNDNGLJPA-BKHHGCLFSA-N 469.534 3.720 30 40 JHEB COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O 100822270 SQTXZQUPJDPRBX-MOHJPFBDSA-N 452.513 3.905 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 101100190 UMSQUZRIWCFYKU-MRJHHRETSA-N 485.378 3.511 30 40 JHEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102374355 ORMIVQYUMICWPY-HOGKFDNTSA-N 470.591 3.679 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl 102522534 NCBBVLWXFOUYQG-MRJHHRETSA-N 466.925 3.842 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102884501 JYKBJCJUFBBNPU-NXLSWJSLSA-N 482.577 3.809 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@@]21C(=O)N(C)c2ccc(Cl)cc21 106021871 ABRCIZNUNFFRMD-KBJGYGKASA-N 474.007 3.619 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O 409051921 DHZPKPQXCZIKQZ-YBEGLDIGSA-N 474.878 3.815 30 40 JHEB N#CCCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)c1ccccc1 3262585 KVKPWZOIBIBOLL-UHFFFAOYSA-N 499.495 3.869 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 6136552 HLJUAHMALFPRMI-HSZRJFAPSA-N 460.486 3.886 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(F)cc1 8834086 YDYIVHBPTMUPLS-RSXNERHXSA-N 462.524 3.690 30 40 JHEB Cc1ccc(OCC(=O)N2CCc3ccccc32)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1 9588944 YDTUJJCENMTKOA-UHFFFAOYSA-N 453.498 3.562 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1 13423888 JBJHRNQJFZNFQQ-GTOLFZDISA-N 462.325 3.737 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13505742 VIQXVEFNLSWGAH-DEOSSOPVSA-N 452.555 3.825 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 16734276 RFCPGOUSCYFKOW-JOCHJYFZSA-N 483.521 3.532 30 40 JHEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 20763198 YBRLGEGOMYIAEI-YSPCRFRPSA-N 470.525 3.798 30 40 JHEB biogenic O=C(CCN(/N=C/c1cc(Cl)ccc1O)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 30904698 JDLJXPMBBOGTSB-MFKUBSTISA-N 488.997 3.670 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@H]2C)c1 61991199 WANPKANMTAFMSM-NYHHIPPXSA-N 454.611 3.731 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C 102729920 SOESZWLVGJEDKS-UYTDBDHRSA-N 456.451 3.905 30 40 JHEB CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc(Cl)cc2Cl)N1C 104301965 NJPVKXDGHZNBHC-AVSRESEFSA-N 484.295 3.697 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OCC 108979022 TUFDAQDZPKNJLC-UHFFFAOYSA-N 495.605 3.575 30 40 JHEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409066877 CWYYYTYORJUJOF-XLTHYULKSA-N 452.488 3.744 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccc(OC)cc1 409375736 OOTUTNICYFYDNJ-XOLKAKTPSA-N 453.520 3.857 30 40 JHEB Cc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1[N+](=O)[O-] 409384148 BLOVHQLUVKQASW-UUYOSTAYSA-N 462.300 3.654 30 40 JHEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(N)=O)c2ccccc12 1531329145 IZQXOYNWCDETFS-DFLSZHIOSA-N 480.366 3.995 30 40 JHEB CCOC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382573 RORLDDHFGGBGIY-JVWAILMASA-N 457.486 3.896 30 40 JHEB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C(C)C)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(C(C)C)cc1 2051432 VKZJERGLTYMWTL-BJYRUZDYSA-N 499.636 3.757 30 40 JHEB Oc1ccccc1/C=N/N=C\c1cc(I)cc(I)c1O 5030491 MPSQXPPZTDGJLS-UEBQKXMZSA-N 492.054 3.760 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1 8416297 SHUOOULDQALPKB-WDJPJFJCSA-N 490.556 3.804 30 40 JHEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)ccc1O 9139580 RFIOZPKIGNFCMO-LPYMAVHISA-N 472.479 3.564 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 9453208 UMSRTRAKHGRVHB-HSZRJFAPSA-N 465.502 3.637 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2cccc(F)c2)n(-c2cccc(F)c2)c1C 9546713 VFILRXQODMUZJT-UHFFFAOYSA-N 465.489 3.951 30 40 JHEB C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12788834 QPELPJXOAVOLQV-FQEVSTJZSA-N 475.570 3.526 30 40 JHEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)cc1 13423915 FNLHNCNOAIVNTF-VFOOBRQFSA-N 495.342 3.890 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 20266764 XSZPUJOBGLUXGT-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 20561054 QELDAYDXUHGIPF-OWOPXTPDSA-N 476.913 3.814 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2ccco2)n(Cc2ccc(F)cc2)c1C 24423569 AQIPOCGXQCMLNL-NRFANRHFSA-N 492.507 3.544 30 40 JHEB COCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 96793801 YXSQYRYBHOVWAN-DRGFOCDESA-N 472.523 3.600 30 40 JHEB O=C1NC(=O)N(c2ccc(F)cc2)[C@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]12 98008432 VGBNZZWYXICGSS-UKRRQHHQSA-N 492.326 3.877 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 100879764 JPGIZRDFORGMQJ-SFEXGQDGSA-N 465.394 3.673 30 40 JHEB COCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(Cl)cc1 105757702 BJKFCWLMEQVBQX-DRGFOCDESA-N 477.970 3.964 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC#N 408774403 VTRDGLMJUIGRCQ-RIYZIHGNSA-N 490.697 3.680 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC 408817624 WRJYHCAGABFWOS-LICLKQGHSA-N 499.386 3.918 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O 409085960 UBLYDSPJRMQUJS-PTNGSMBKSA-N 466.353 3.972 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(OCC(=O)O)c1 1531144746 DZTJTDHNSSMPPG-KSEXSDGBSA-N 458.312 3.802 30 40 JHEB Cc1ccc(CN2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1C#N 1549175167 YQOWAOXAEZQMLV-VWLOTQADSA-N 458.606 3.938 30 40 JHEB N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 2301757 LZNMHRJGVGRROF-DEOSSOPVSA-N 476.584 3.922 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8743821 FWRJABIOEXAZKK-HSZRJFAPSA-N 461.518 3.959 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1 8817952 UPRVJLOGFFNIIS-JBCNATCCSA-N 458.942 3.731 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1C 8838333 KVWCGXGGIFCLOX-QFIPXVFZSA-N 494.523 3.812 30 40 JHEB Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)CC2)nc(C(C)C)n1 12792327 OAJJSODAYNZTNF-UHFFFAOYSA-N 455.006 3.939 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507698 LBUOQLISISTMNV-DGJSXLQFSA-N 464.996 3.501 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639317 MATXSYJZUZNNBE-QTTXMIHLSA-N 465.822 3.750 30 40 JHEB C=CCOc1c(Br)cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1Br 33778612 WOXVUBGWKPXXFZ-ONEGZZNKSA-N 473.077 3.644 30 40 JHEB Oc1ccccc1/C=N/CCN1CCN(CC/N=C/c2ccccc2O)C1c1ccccc1O 84459803 KDSMPPGYUMXFDK-JUWMQZRYSA-N 458.562 3.658 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 101288172 OAADYKOMHPVYLH-WOOAAIBNSA-N 491.525 3.824 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1 102864932 AGJVWRRKCDYHQM-SELCWUDQSA-N 466.291 3.874 30 40 JHEB C[C@@H]1CC[C@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13 104038523 WVGDXNVLHFQIGG-QBUHDMNUSA-N 450.623 3.843 30 40 JHEB CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408565685 LRXYKWKCNWDGOT-UGIARPQZSA-N 454.486 3.659 30 40 JHEB CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cccc1OC 409173863 KWVAUQXKIRBPNW-BUJLGMMKSA-N 481.574 3.800 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 409282992 PTVZTCMSFSCUIP-UHFFFAOYSA-N 461.272 3.665 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 8440920 LGPCTSCDOMBRBR-VWLOTQADSA-N 492.572 3.561 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccccc4)n(Cc4ccco4)c3nc12 9222272 KKLIVYKTALJTQS-APZKSCEYSA-N 461.481 3.611 30 40 JHEB C/C(CCc1ccccc1)=N\Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 9328385 BSWBTMHUVVFOAK-JVWAILMASA-N 464.957 3.556 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC(C)C 9431942 MWHLTRQCGFPLNM-HHHXNRCGSA-N 476.504 3.979 30 40 JHEB COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)cc1 9435600 USQNKRLOTIOKHM-UHFFFAOYSA-N 467.573 3.878 30 40 JHEB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12 9642798 QZPUXDOIMDNETC-UHFFFAOYSA-N 453.959 3.648 30 40 JHEB N/C(=N\N=C\c1ccc(-c2ccc(C(=O)OCc3ccccc3Cl)cc2)o1)c1nonc1N 9850967 VABGESIUXUGWAF-KBKYJPHKSA-N 464.869 3.662 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)n(C2CCCC2)c1C 12479268 YYVDYLHOIGBXCN-UHFFFAOYSA-N 456.587 3.858 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1 12488329 QREPJRUVKHMXMU-OAQYLSRUSA-N 457.596 3.547 30 40 JHEB N#Cc1c(CCCNC(=O)CCc2ncc(-c3ccccc3)o2)nn(-c2ccc(F)cc2)c1N 25164116 YZFPIEDGDPRATC-UHFFFAOYSA-N 458.497 3.802 30 40 JHEB COCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C 28314142 RQCQFQHEQPYCAS-MAVBTGMRSA-N 456.524 3.818 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 100213162 WHVCYXHDPCWWHV-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1 101062541 CBZGOALPFSATKP-LFVOPCPISA-N 467.323 3.553 30 40 JHEB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O 253500104 WJZAIXAIFJQAJF-NWUXCKBGSA-N 479.664 3.511 30 40 JHEB biogenic CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc3c(c2)OCO3)C1=O 409051800 NATWZAMSRZPOOO-YVLHZVERSA-N 457.891 3.930 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S 2403789 DAAKHPZIMKIPJQ-RGEXLXHISA-N 460.584 3.644 30 40 JHEB N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1 8688000 QAGFPWWGEWKONJ-UHFFFAOYSA-N 482.606 3.741 30 40 JHEB aggregator Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1 9271279 FBZCISIGHMJBAF-FQEVSTJZSA-N 483.366 3.545 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9275724 BFMKGOXAIXDABG-AYWGPLOBSA-N 468.550 3.521 30 40 JHEB N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1N1CCCCC1 27515728 DXNWELCTVKSTRY-UHFFFAOYSA-N 453.568 3.977 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32508103 AMCJICFNYWBHBH-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1cccc(C)c1 59139947 COCHYTDHLYUOEG-UHFFFAOYSA-N 450.560 3.910 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1 100918782 BIVFPLDPSWNIAH-OLRQPGBRSA-N 463.968 3.544 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 101287397 KQXBTHNFEUIENJ-ZHHPLPSFSA-N 482.964 3.659 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 102627433 XNQFYEOFVCUMCJ-MJIMAAISSA-N 463.515 3.805 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(O)cc1 102878117 MFJMGZJVTDYQBJ-WZLGSTDNSA-N 464.562 3.869 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1cc2ccccc2o1 102878730 LCJLZLMYTGGQOI-HOGKFDNTSA-N 466.921 3.840 30 40 JHEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 104755266 IZXJDWLNVCIZQW-NLXKVGEISA-N 475.609 3.753 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 409355473 CEQHAVNAUNJLTB-NDENLUEZSA-N 452.444 3.535 30 40 JHEB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3cn(CCC#N)c4ccccc34)nc2c1 8705969 WKSDBWZCSOAXNF-UHFFFAOYSA-N 468.560 3.921 30 40 JHEB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C#N)cc2)NC(=S)N1C[C@H]1CCCO1 9124912 HBLHJPAPDPAIJA-IFMALSPDSA-N 477.546 3.789 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)cc1 9271457 JOFWKLQBBCVOIX-BUANBSPESA-N 497.592 3.580 30 40 JHEB N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1 9291939 JOXDRRPJGQJCOF-MWGYHVKLSA-N 467.525 3.845 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 9328555 YYPBJROCEHJCAM-NPJIAGGLSA-N 472.541 3.955 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(F)cc2)cc(OC)c1OC 9332160 GSOIVDFGTDSZOU-PEBXRYMYSA-N 450.470 3.859 30 40 JHEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9348628 JTHQZWNUAZZWHV-HXUWFJFHSA-N 455.474 3.735 30 40 JHEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccc2c(c1)OCO2 12421102 FGYHPDPNUNECPY-UHFFFAOYSA-N 466.519 3.729 30 40 JHEB N#C[C@H](C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 13145787 WOSOXLQSJKFGSR-QGZVFWFLSA-N 489.525 3.599 30 40 JHEB CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 16741268 QTMCVZKOLVVFDU-DEOSSOPVSA-N 498.576 3.768 30 40 JHEB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2=O)cc1 20973163 XZRNJICMUSALQY-INIZCTEOSA-N 481.574 3.822 30 40 JHEB CCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)OC)CCC(=O)OC 100927865 PBGGOZBTAXMXTB-UHFFFAOYSA-N 462.678 3.690 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 101313321 ZRKIGVASKVMMFI-NPJIAGGLSA-N 476.573 3.704 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 102561776 MQWHTFUFDPNXFR-SBXHHDGASA-N 472.497 3.873 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1 102735356 MZUQLKHCLIAKBC-LEQIOXTRSA-N 461.493 3.858 30 40 JHEB O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102891284 UQIOUXYIWUXGBH-UYTDBDHRSA-N 452.404 3.586 30 40 JHEB C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C 252505273 JFYYCQXZVIOBKU-QVDQETCRSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(N2CCOCC2)cc1 409020711 SIRGCPYLYGIBFP-BULHBMDASA-N 468.579 3.577 30 40 JHEB CCN1C(=O)/C(=C\c2ccccc2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409168909 OHBJXYXSSHSWRP-RAFWRMIMSA-N 451.548 3.792 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409403639 AHQKLEMIXMUNML-SNHGZMDHSA-N 451.866 3.968 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cc(C)nc([C@H]4CCCN(CC#N)C4)n3)n2)CC1 585294577 RYPYIJHRBOGOHJ-SFHVURJKSA-N 483.642 3.719 30 40 JHEB CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 703012 SAKDWMONCJEBDM-RUZDIDTESA-N 489.572 3.799 30 40 JHEB CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8818203 ZTECHZGWLSWHCQ-MBTVCVBTSA-N 461.525 3.996 30 40 JHEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(NC(C)=O)cc1 9097244 GRAWDGVUJOCYHG-OEAKJJBVSA-N 483.506 3.809 30 40 JHEB O=C(COC(=O)CON=C1c2ccccc2-c2ccccc21)Nc1ccccc1C(=O)NC1CC1 9283905 CRUOGVWGTYZWAL-UHFFFAOYSA-N 469.497 3.510 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1 12469992 IAAXTLLNCKFQBI-HXKVFGNASA-N 479.529 3.823 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1 15585884 FVQVVEDXIFWIKK-UHFFFAOYSA-N 460.968 3.861 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 102489428 UGKSENZOLHRGSP-SBXHHDGASA-N 464.562 3.619 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102885516 UTARUCWVQSYGBI-AYWGPLOBSA-N 497.544 3.735 30 40 JHEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1 222653849 QOVOFQIMIBNOHW-UHFFFAOYSA-N 461.543 3.738 30 40 JHEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 4112508 HGTLIOQXGDYNPD-OVCMAUDMSA-N 483.615 3.807 30 40 JHEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2sc(C)c(C)c2c1=O 9508407 FYEIOBVPVJJLGH-UHFFFAOYSA-N 474.633 3.874 30 40 JHEB COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 9562675 UDVMBLCNPAZEGT-XOGWMRJDSA-N 483.594 3.777 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16737366 FRSUXNKKEDMQTK-JOCHJYFZSA-N 477.469 3.862 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 20267128 YBDPAKZWCPSYPP-WAIKUNEKSA-N 450.535 3.636 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1 20609390 OCYUWPJOQXDFNO-JVMOKEISSA-N 492.366 3.634 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Br)cc1 20609401 LIXIKWOHZARZKV-LSKLOWJMSA-N 462.340 3.625 30 40 JHEB C#Cc1cccc(NC(=O)CN(C)C(=O)c2cc(C)nc3c2cnn3Cc2ccc(C)cc2)c1 40146470 WPMBXFQRCALULA-UHFFFAOYSA-N 451.530 3.788 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C 102485260 ZWYHHIQTXGDHKC-HFEWCJDKSA-N 459.502 3.825 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C 102715728 GPNZDPCHFQLSND-HVESIFNPSA-N 468.487 3.774 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCC 409142329 KUEPZJMFENXNGG-INIZCTEOSA-N 466.328 3.711 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCC(=O)Nc3cccnc3)C[C@H]1C)C2=O 604405334 ZHLXVYOAGLZAKW-PWECECGKSA-N 499.951 3.567 30 40 JHEB biogenic CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N(CCC#N)c3ccccc3)nc2c1 3224363 CZKHJHZDJFIORT-UHFFFAOYSA-N 472.592 3.897 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 4763539 LHBZELCOCGQSJR-NQZBTDCJSA-N 468.506 3.694 30 40 JHEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)n1 6878732 KEHPGGVHNWHXHC-CVKSISIWSA-N 457.494 3.954 30 40 JHEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 8771922 MMXVTBAFTOHQJW-KGUVVTLUSA-N 450.510 3.526 30 40 JHEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 8824823 ZBPUAVXISDCPDX-UHFFFAOYSA-N 483.480 3.599 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OCC)n1 8915590 ZVWAECCMMSEMTF-UHFFFAOYSA-N 455.945 3.994 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O 9356653 NMVOIVGTXLBPMV-JOCHJYFZSA-N 455.507 3.803 30 40 JHEB CCOC(=O)[C@H]1CCCN(CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)C1 11865139 NDZNKTHCJRJZMB-OQLNFPPLSA-N 451.519 3.965 30 40 JHEB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N 14128717 ASTYMNLLNLJXOT-UHFFFAOYSA-N 489.557 3.657 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 20190575 UYSUSEWPZPDVEL-ZAOYMGCJSA-N 486.634 3.662 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20191945 TXVNDGKGDOZMJR-DEOSSOPVSA-N 464.562 3.613 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 102701654 GMLRGEKXOAAKLO-HOGKFDNTSA-N 480.473 3.644 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102721133 WZTADUWQFAVYJU-WOOAAIBNSA-N 454.435 3.537 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])cc1OC 409146649 RWXMOOGRCLBBJH-UXEZBEGFSA-N 483.480 3.838 30 40 JHEB N#Cc1ccc(NC(=O)CSc2nnc(COc3cccc(Br)c3)n2N)cc1Cl 3446207 VBMISNOCSRNFSL-UHFFFAOYSA-N 493.774 3.589 30 40 JHEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)CC1 4082757 YKCMPIKMFACLOY-IBGZPJMESA-N 459.550 3.914 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O 8881377 GVFCOTIEPYMQNJ-UHFFFAOYSA-N 480.424 3.646 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2C)cc1 9850410 JVMQMGUNHFTCRM-RVYVDECRSA-N 483.546 3.630 30 40 JHEB Cc1ccc(OCCN2CCN(C[C@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 19891817 NSXSXRXNHUGCSE-QHCPKHFHSA-N 471.601 3.802 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 19898526 YJZPVGOYRZVCRZ-XMMPIXPASA-N 478.589 3.903 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1 20561846 HUYPFNZYJFMTMZ-JFJYTDJESA-N 485.577 3.668 30 40 JHEB Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1C 35421600 GQHYDNIKRDICHY-UHFFFAOYSA-N 483.619 3.691 30 40 JHEB C[C@]12C=C/C(=N/OCC(=O)N3CCC[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 85902533 UGLGICFLCZEICT-QSUPNAQPSA-N 470.610 3.924 30 40 JHEB CC(=C/c1ccccc1)/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 95949795 ZBJLYHMBNAFLKB-PDQGOBOCSA-N 479.027 3.737 30 40 JHEB O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)CN(CC(F)F)C/C1=C\c1ccc(O)c([N+](=O)[O-])c1 98055709 SPSIFTRUXBQBRF-YOENDLTHSA-N 461.377 3.531 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102492246 DYSVYAXRWPCKOG-SBXHHDGASA-N 476.529 3.585 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102563654 FSQWFCPMNKEDLO-YDJIHCHBSA-N 480.344 3.823 30 40 JHEB CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)N1C 104301960 NJPVKXDGHZNBHC-RUIIBGCVSA-N 484.295 3.697 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918499 JCZWRYDTPWMMKC-IKBNIAOCSA-N 454.615 3.765 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)CCC(=O)N[C@@H](CS)C(=O)O)CC[C@H]12 253498650 HZWGULSLCDETLM-DPIYNWQMSA-N 493.666 3.789 30 40 JHEB biogenic CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCOCC2)cc1 408961137 AKNPEZBUMNVXCR-HNNYNVTISA-N 454.508 3.761 30 40 JHEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 2261264 PPJZFGTUHJSJNA-PNQUVVCRSA-N 495.470 3.704 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1cccnc1 8739858 ARXPJQHFRPJUKF-HSZRJFAPSA-N 458.470 3.640 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 8740275 JCZWRYDTPWMMKC-PJAPCDKUSA-N 454.615 3.765 30 40 JHEB in-vitro Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cnn1-c1ccccc1 8919995 KPKUUINREUEFTQ-QHCPKHFHSA-N 492.601 3.543 30 40 JHEB C=CCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9345726 RSNZQLMQRSGATH-LJQANCHMSA-N 464.381 3.843 30 40 JHEB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 9601189 KWUIOMGEQRFXKZ-UHFFFAOYSA-N 480.619 3.596 30 40 JHEB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12 9798973 VDXAXEJMXZRBGB-UHFFFAOYSA-N 473.484 3.954 30 40 JHEB Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)c1 13807007 RXQJOMUGICESJR-TUECKBEMSA-N 469.541 3.797 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20057754 XXLNKJDUWINSKR-HSZRJFAPSA-N 498.576 3.641 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639323 HOHCHHSNQVDYCF-MDJUJSTASA-N 465.822 3.750 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34828485 MPYLGRCVBMZYFR-SFHVURJKSA-N 479.606 3.932 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cc(OC)ccc1OC 102518205 NFYXDBHFYRODFD-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 408550979 LDVTWBDAEMPCIB-WOJGMQOQSA-N 493.379 3.519 30 40 JHEB CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 408637500 LHORIXGOBSRBIO-UHFFFAOYSA-N 452.565 3.973 30 40 JHEB COc1cc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)(C)C)c3ccccc32)cc(OC)c1OC 1889233 RIFZVPMAJZXMDZ-MRCUWXFGSA-N 480.517 3.544 30 40 JHEB COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 3301015 IOUWCPLNOTURQQ-UHFFFAOYSA-N 452.448 3.528 30 40 JHEB COC(=O)c1ccccc1NC(=S)/N=C(\NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1 4468161 GYHRPWNHJHXGKT-UHFFFAOYSA-N 481.599 3.946 30 40 JHEB COCCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2sc3c(c2c1=O)CCCC3 9120354 AUMKEQUASOYUOS-UHFFFAOYSA-N 493.614 3.509 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)OC)c3)C(=O)N2C)cc1 9260779 BIROBCSGOGGYDC-CUFOLSQRSA-N 454.504 3.649 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2CC)cc1 9846406 TZWXFLHURSOQGM-QNBCRBJRSA-N 455.536 3.852 30 40 JHEB C[C@H]1Cc2cc(C3=NN/C(=N\c4cccc(Br)c4)SC3)ccc2N1S(C)(=O)=O 12555026 PHUVQPSCAWPGSH-LBPRGKRZSA-N 479.425 3.888 30 40 JHEB COc1ccc([C@H](C#N)N2CCN(C(=O)CSc3nnc(C(C)C)n3Cc3ccco3)CC2)cc1 12997204 NIPSNZREUAMUKM-QFIPXVFZSA-N 494.621 3.553 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1 13451953 XWFGENJSSFEWOP-QFIPXVFZSA-N 454.954 3.949 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 15228496 IHDHXQDUWUNWQL-QJQUAVMFSA-N 479.529 3.785 30 40 JHEB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)n1-c1ccc(F)cc1 15887230 NRTPKTDPGBNEEY-UHFFFAOYSA-N 454.527 3.956 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC 16734801 XELCZPLQOGJNCA-HSZRJFAPSA-N 467.518 3.883 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20025013 OBMSSNADUVRNDU-NRFANRHFSA-N 485.378 3.668 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(O)c1 20309449 JAAGLYDVHAFTQH-RUZDIDTESA-N 494.588 3.825 30 40 JHEB CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 28338288 TZYWCYJVHRLUCT-DNVJHFABSA-N 475.630 3.588 30 40 JHEB in-vitro C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975649 OOCLIWRJCKTXOK-QAYQYMSWSA-N 493.994 3.552 30 40 JHEB CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2 101638987 NRNHQBPJRJEDJJ-ZOSJBBHMSA-N 467.547 3.884 30 40 JHEB O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 102331237 PNDFPVGRNVNZMO-XUXIUFHCSA-N 489.340 3.724 30 40 JHEB O=S(=O)(O)c1ccc(Cl)c(/N=N\C=N\Nc2cc(S(=O)(=O)O)ccc2Cl)c1 104227679 UDVJGXHVKAWQAX-IMSHJVLSSA-N 453.285 3.626 30 40 JHEB C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1 2319264 PHIYLWBTGAMCFQ-ZVHZXABRSA-N 450.524 3.830 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 8834140 XPLNDUAGLFUIMJ-JHHKTYBCSA-N 458.561 3.810 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 9302012 ZVJJRNZFSZWCOX-NPJIAGGLSA-N 488.588 3.953 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 9425015 ZAFFUIDTIUJZFK-QHCPKHFHSA-N 467.518 3.861 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 9556871 HIXKSBNKOHPXMR-HHHXNRCGSA-N 478.545 3.611 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)cc1 10220595 ZYIRYPGKAMCKCA-UHFFFAOYSA-N 452.536 3.968 30 40 JHEB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)c1 11185658 QSHOBBMOGLLEGI-GOSISDBHSA-N 473.529 3.992 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2cccs2)CC1 12880581 FYZFHRLZHOCYRR-QHCPKHFHSA-N 465.600 3.926 30 40 JHEB COCCCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O 14248829 RFYFPLQMZQHOPZ-SPLOXXLWSA-N 450.992 3.621 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20227832 LYNATCQHYDIGNM-RUZDIDTESA-N 494.588 3.785 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1O 20309013 VPIOVMGOHJTKKJ-OAQYLSRUSA-N 491.371 4.000 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 20393255 LXLBQBLIAGATLY-QHCPKHFHSA-N 450.535 3.877 30 40 JHEB N#CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O 22781198 FXDVEVLGWUYISH-UHFFFAOYSA-N 455.587 3.966 30 40 JHEB C=CCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(C#N)/C(O)=N/c1ccccc1OCC 33591909 VAGMVDZSDVUBKV-WRSPAKRHSA-N 497.523 3.887 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C 101303550 PAWVDKJCZKRXIB-PFXHXHRVSA-N 464.996 3.501 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102527711 JCJWPJVDTUSIOJ-HOGKFDNTSA-N 465.506 3.786 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(F)cc2)nc1C 103930381 DQEOXKJLTWCJEB-IBOXJLQUSA-N 456.451 3.987 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 104240838 ZLPVEYJGKXDECX-JBCNATCCSA-N 458.917 3.623 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 104240843 ZLPVEYJGKXDECX-MRJHHRETSA-N 458.917 3.623 30 40 JHEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)O 408911908 OXBCCPOUYLOOQP-UHFFFAOYSA-N 478.238 3.616 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1 409277430 AWRCWPXWUFDRNT-UHFFFAOYSA-N 464.703 3.720 30 40 JHEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(Br)c1OCC(N)=O 409337654 XCPNHLFKHSPQID-ZKZCJRLPSA-N 482.381 3.586 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 664838 ADXXOLGNBKBXQC-VCHYOVAHSA-N 468.307 3.987 30 40 JHEB Cc1csc([C@@H](C#N)C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)n1 9467606 SUTAZLBOVROHPI-HIFRSBDPSA-N 486.644 3.859 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(C#N)cc2F)c1 11424091 HRANWIVLSQVCPD-UHFFFAOYSA-N 459.543 3.685 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cnn(Cc4ccccc4)c3)nc12 12558627 DXCQIMSDXUPURT-UHFFFAOYSA-N 471.590 3.700 30 40 JHEB CN1CCc2c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc(N3CCOCC3)c2C1 13655217 QOEZFGNLWPGBMB-UHFFFAOYSA-N 492.432 3.815 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 20219340 QFNZIFDRSZCTJW-XMMPIXPASA-N 480.561 3.777 30 40 JHEB C=CCN(CC=C)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(C)C 32810028 FFQAHPFELYOMTK-OAQYLSRUSA-N 458.628 3.596 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33730434 KAKMTIOVHXAGED-KRWDZBQOSA-N 495.605 3.632 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OCC(=O)O 59136389 MRTKLGVNAFPBLX-XNTDXEJSSA-N 470.478 3.698 30 40 JHEB C=CCOc1cc(CN(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c(Br)cc1OC 96191149 RUFLDUAARMANIG-UHFFFAOYSA-N 484.368 3.606 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100918754 RVVIOWBNYMRWEU-JQBIEYAESA-N 477.995 3.852 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102799401 UUAHJFWYUQWONV-UDOZCRMJSA-N 455.894 3.727 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(OC)c1 409299345 SEHHUUFVMTYRMC-ZDUSSCGKSA-N 488.338 3.553 30 40 JHEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(Br)c1OCC(=O)O 409336612 QKPHNKUSFGQRSH-JMIIPRBYSA-N 469.338 3.795 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)c1 1900618 SZESHDZTDKJIKO-UVHMKAGCSA-N 487.541 3.910 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8383925 UOICDYGANCZNMU-WNSKOXEYSA-N 497.544 3.651 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9328442 YIJMFHIESLPXQY-HSZRJFAPSA-N 468.550 3.718 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328899 QXJFLNPVUFYCSO-KGLIPLIRSA-N 474.587 3.978 30 40 JHEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)ccc1OC 12412955 AJYKHPDOGBUQEZ-WJONJSRFSA-N 455.532 3.559 30 40 JHEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CCOC)C2=O)cc([N+](=O)[O-])c1O 13880925 WTVXIJJHMBNUMZ-PIJRJAKLSA-N 473.507 3.958 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2cc3cccc(OC)c3o2)=C(O)C(=O)N1CCCN(C)C 20219423 AYHIVDNSVDQNGU-JOCHJYFZSA-N 464.518 3.980 30 40 JHEB CSCC[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@H](Cc1ccccc1)C(=O)O 82063248 KRHCKPJTSLTKIS-RBUKOAKNSA-N 481.578 3.544 30 40 JHEB biogenic COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102885511 VYLOPGBNZZVDRC-ZHHPLPSFSA-N 468.550 3.561 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218221693 KVKZDUQWTVJQAW-WFXMLNOXSA-N 480.380 3.851 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 409117641 LTZCLILZJBSSRU-UHFFFAOYSA-N 463.559 3.745 30 40 JHEB COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1OC 902862 RSDTZVVRZAJHNH-FQEVSTJZSA-N 460.324 3.993 30 40 JHEB C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O 1410069 IRBARZLDQQFEQH-UHFFFAOYSA-N 474.538 3.867 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1 1460081 RMEHWUIGLUBYCG-XDCJIHQESA-N 453.535 3.794 30 40 JHEB C/N=C1\S[C@H](CC(=O)NCc2ccccc2)C(=O)N1/N=C/c1c(C)nn(Cc2ccccc2)c1C 3404338 CHRSRBWNQXQXCF-XPCVZBPNSA-N 488.617 3.518 30 40 JHEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 11617324 KLVYFPVDZSYFKJ-UHFFFAOYSA-N 465.560 3.880 30 40 JHEB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 12683167 VQAYURQLGPLVGY-UHFFFAOYSA-N 463.541 3.524 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 13552123 XXLNKJDUWINSKR-QHCPKHFHSA-N 498.576 3.641 30 40 JHEB C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)c1nc2c(s1)CCCC2 15968944 LZCHNRIEVYCQHT-IRXDYDNUSA-N 475.636 3.653 30 40 JHEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3nc(-c4ccncc4)no3)c2)c1 22897897 OZZVJQWVXCEXDN-UHFFFAOYSA-N 452.470 3.889 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 32506432 IHHXRBQJQIABHE-WBPKODPUSA-N 484.521 3.558 30 40 JHEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(OCc2ccccc2Cl)cc1 100254733 KPRRGLOWAMLICY-IEBWSBKVSA-N 456.886 3.719 30 40 JHEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ncn[nH]3)N(Cc3ccccc3)C1=O)S2 100496606 FBOYNOJNFHOIDR-NEFZQGAXSA-N 450.549 3.988 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 102879544 VJJOEDXNRJRNIG-SBXHHDGASA-N 482.577 3.866 30 40 JHEB C=CCNC(=S)N1[C@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H]2CCCC[C@H]21 245242062 YFTWRVRQHXXSJK-DNVJHFABSA-N 478.618 3.980 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c(OC)c1 409287267 SVKCOLAQHQVOLJ-UHFFFAOYSA-N 474.311 3.546 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)CC)c1ccc(OC)cc1 12491312 WNUYIZGNUKKCHM-QHCPKHFHSA-N 470.570 3.771 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 12903889 HZWXWADGQRHUGN-QFIPXVFZSA-N 457.983 3.880 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc([N+](=O)[O-])c1O 14408170 MQYRDFOKRZXFNT-GBAVLOOJSA-N 483.480 3.925 30 40 JHEB N#Cc1cccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1 15676038 SHWQQDJKEREXHN-IBGZPJMESA-N 456.422 3.571 30 40 JHEB biogenic,in-vitro C=CCn1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c2nc3ccccc3nc21 17837804 CGYIMFFQCQBMLK-UHFFFAOYSA-N 481.490 3.656 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc2ccccc2o1 18169158 IXDARFCLWSGHLM-HSZRJFAPSA-N 464.493 3.873 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 20264966 SRFVCPLCWNSOBK-RUZDIDTESA-N 492.572 3.561 30 40 JHEB CC(C)c1noc(COC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)n1 22750857 WJCNLNSWUTTXHJ-UHFFFAOYSA-N 475.530 3.876 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nnc1-c1ccoc1C 27129223 YEQYQQGQIHIMFY-JXMROGBWSA-N 463.607 3.982 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1 32507358 ZPTBNCANMLHESK-PKBLUPHSSA-N 485.414 3.846 30 40 JHEB C#CCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 96221100 BZSYOFRIFNMSGG-INIZCTEOSA-N 486.432 3.735 30 40 JHEB biogenic COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 102707733 JAFDKYHKSHPGOJ-WOOAAIBNSA-N 494.525 3.882 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1 102891557 GYHIZZBMLGXSNU-AYWGPLOBSA-N 482.577 3.866 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)s1 222977568 FUTNOHWBFHLWHE-UHFFFAOYSA-N 490.632 3.967 30 40 JHEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)O 409141187 HSWKCSYLTGVNDJ-YVLHZVERSA-N 460.895 3.602 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC 409409764 WWJZNSCYHHERLR-TXFQPVFDSA-N 453.720 3.651 30 40 JHEB CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br 657943 ICROCCLVEXCDEE-VCHYOVAHSA-N 462.163 3.923 30 40 JHEB C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 2097777 XEBXJYUSOZNJQA-AVRDEDQJSA-N 463.559 3.823 30 40 JHEB biogenic C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N(CCC#N)c1ccccc1 8720357 JFDIIWBOJMGJMS-GOSISDBHSA-N 494.573 3.660 30 40 JHEB C=C(C)Cc1c(O[C@@H](C)C(=O)NCCCO)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764540 FDVTZSQTVRECTL-KRWDZBQOSA-N 469.541 3.976 30 40 JHEB biogenic C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nnc(C)s1 9263905 LQMMNTZBOJPFQR-UHFFFAOYSA-N 456.597 3.813 30 40 JHEB C=CCN(C(=O)Cc1ccc(OC)cc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13100945 RILYDRNMAAQITR-UHFFFAOYSA-N 472.588 3.993 30 40 JHEB CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12 22997388 MUGSLOTUDIMWHC-UHFFFAOYSA-N 450.564 3.936 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 32505024 LRYZGVLENYHXBZ-DULHLBTOSA-N 454.495 3.550 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1 32507598 KZACDNHAJGIISE-PKBLUPHSSA-N 485.414 3.846 30 40 JHEB COc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1OCc1ccccc1 35388240 FLEMJFNPITUQML-UHFFFAOYSA-N 479.558 3.997 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101300925 ITQHSNKKGOVUES-XWGOGYMWSA-N 471.387 3.674 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102522862 NMVWJCAVOCVILY-JBCNATCCSA-N 491.371 3.756 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Br)c1 102883387 XDTJUVXEQJDYPK-OBVHCKHUSA-N 497.393 3.779 30 40 JHEB CCOc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 409220443 ZRTUZKMNBYWCJG-KEBDBYFISA-N 454.264 3.824 30 40 JHEB COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409407319 TUEPEVGEJRQNJY-KRWDZBQOSA-N 487.512 3.903 30 40 JHEB COc1ccc(/C=N/N=C2\NC(=O)/C(=C/c3ccccc3I)S2)cc1 8427080 SCDRWQLIVCELDT-YPWBLNBHSA-N 463.300 3.894 30 40 JHEB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)/C=C1/N(C)c3ccccc3C1(C)C)C2=O 9985550 YCROLRZQWSWFBY-BLEKLLNTSA-N 481.593 3.547 30 40 JHEB CCS(=O)(=O)c1ccc(/C(CS(=O)(=O)c2ccc(F)cc2)=N\OC)c(Cl)c1Cl 12338496 HPTXKGHEYXCMKN-STZFKDTASA-N 468.355 3.751 30 40 JHEB CCc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2N2CCOCC2)c1 12635348 IWQWVEOUBIQDTI-UHFFFAOYSA-N 476.606 3.705 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20264846 HSKLSWUEWYALRQ-QHCPKHFHSA-N 468.525 3.525 30 40 JHEB N#CCCN(C(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1 23816267 HSNHYNMTHBUTQV-UHFFFAOYSA-N 469.870 3.962 30 40 JHEB CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)Nc2ccccc2)cc1Br 33509910 SRIKAMYSGRXELG-FSJBWODESA-N 479.400 3.683 30 40 JHEB N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)sc2c1CCCC2 35535119 YYZLDLMWQMGXRO-UHFFFAOYSA-N 494.642 3.597 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102707263 XGQLRHBOVQBXKD-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 409306099 PEWUGJURUIHFSE-UHFFFAOYSA-N 488.338 3.811 30 40 JHEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 3636888 XCJMLEBEJCQWKC-ICSRJNTNSA-N 458.536 3.779 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 8450537 NZTUMOGAXIXJLS-OQKWZONESA-N 463.559 3.637 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 9008577 IIQIXLJHRPZECL-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 9159990 ADPPCBHJHMDFHW-PDGQHHTCSA-N 456.296 3.510 30 40 JHEB COCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222233 KYZFHONBONLMAG-XHLNEMQHSA-N 496.354 3.914 30 40 JHEB C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 9288089 SSVSQAPFJDCOLT-LJQANCHMSA-N 455.898 3.869 30 40 JHEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)n1c(CS(C)(=O)=O)nc2ccccc21 12548343 FNFOKYHTPJPWHF-CQSZACIVSA-N 456.593 3.983 30 40 JHEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cc(Br)cc(Br)c3O)C2=O)cc1 12681455 VBXKNZLZNIIOHH-ITUSYWRQSA-N 497.143 3.727 30 40 JHEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1 13149605 PRGZKUJDMWKHQI-HOTGVXAUSA-N 489.981 3.674 30 40 JHEB COc1cc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)cc(OC)c1OC 13722031 UIGIOABCCPHSKN-DMOKECBHSA-N 453.491 3.660 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2[N+](=O)[O-])cc(OC)c1OC 18198234 NZUGWOAZITVTLX-DMZKTXOQSA-N 477.477 3.628 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 19972609 IAKWJXZWAVVSCU-XMMPIXPASA-N 482.577 3.941 30 40 JHEB CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 35395490 GXWALWMSIIXJSH-DCODGHOWSA-N 454.498 3.619 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101307345 BDEWBGHUIKSODB-OAVRJRIGSA-N 457.017 3.920 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1 102483413 RHSMTFYUJCHTOE-AYWGPLOBSA-N 460.486 3.729 30 40 JHEB COc1ccccc1[C@@H]1/C(=C(\O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN(C)C 102933089 QGCAVVMKNHLNLK-SBXHHDGASA-N 474.561 3.563 30 40 JHEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C(=O)N1CC 408929806 OIPQPARHGBBCPX-GDVPXNOZSA-N 461.765 3.966 30 40 JHEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)ccc1OCC(=O)O 409331296 ABOVQWGWUKUABJ-IUXPMGMMSA-N 476.894 3.792 30 40 JHEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(Br)c1OCC(N)=O 409337653 XCPNHLFKHSPQID-OEIYLCOHSA-N 482.381 3.586 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)CC1 585292928 BBDNECAVZYLTJP-HXUWFJFHSA-N 454.600 3.973 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1 1531339502 RIMSYNWVAIGRGP-ZXCVBSDHSA-N 458.312 3.846 30 40 JHEB COc1ccc(N2N[C@H]3C=C(C)C(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)=C[C@@H]3N2)cc1 1408143 CDCRUNDMMQIWLE-ACWHDNAKSA-N 491.555 3.911 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 8779364 SUVBINBQXXLFQZ-KRWDZBQOSA-N 479.470 3.929 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1 8826373 PKBJLRYEQYZXOR-MFKUBSTISA-N 497.533 3.686 30 40 JHEB CCOc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OC 13095405 JLYJYECXXBFBEC-WYMLVPIESA-N 471.579 3.997 30 40 JHEB COc1ccc(OC)c(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1 13691129 XPTRXIQSMOLGCI-UHFFFAOYSA-N 453.520 3.561 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl 16732471 MOJLGXBQENYIDN-QHCPKHFHSA-N 484.980 3.958 30 40 JHEB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 19198897 XUYBYNHXOXVBPE-UHFFFAOYSA-N 486.893 3.825 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1 20150081 HNRVXCANFCJWQR-FQEVSTJZSA-N 473.367 3.988 30 40 JHEB C=CCc1cc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(=S)N=C2O)cc(OC)c1OCC(=O)O 23224770 HZDDPFLBASSZAM-UNOMPAQXSA-N 496.541 3.957 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1F 59139940 FKLAORFAASQTHK-UHFFFAOYSA-N 454.523 3.741 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311454 UOIPVWNJZYWCJE-LKPYKVMKSA-N 472.485 3.689 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 102648534 KCDYEEGQGZMELC-FIMCBBJJSA-N 450.535 3.534 30 40 JHEB COc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563214 JKDHRTZXEPWJMD-WMZOPIPTSA-N 494.363 3.887 30 40 JHEB N#Cc1c(N)nc2c(c1-c1cc(Br)cc(I)c1O)CCCC2 408977810 FSNXRHMBOVLZDC-UHFFFAOYSA-N 470.108 4.154 30 40 JHEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)O 409041659 AYJAXWBYTLEZOF-OZDWGKQUSA-N 471.123 3.635 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O 409088559 GGEKVNHVRBZUGE-PDGQHHTCSA-N 469.519 3.960 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)O 409302112 HMFHLVRGZOJESA-ZDUSSCGKSA-N 458.312 3.846 30 40 JHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409370096 KYENTRJBLVONHP-WSDLNYQXSA-N 462.300 3.654 30 40 JHEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409393593 RAZANXLZJZOOEL-XDHOZWIPSA-N 471.542 3.968 30 40 JHEB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)Nc1ccc(C#N)cc1)CC2 1549174509 LBXKMPABXYXUFD-QHCPKHFHSA-N 473.577 3.661 30 40 JHEB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 2796795 JEQXITFJMLTRIT-FQEVSTJZSA-N 459.930 3.711 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1 9090823 IYDAVKMBCBQQHP-XQNSMLJCSA-N 456.528 3.647 30 40 JHEB C=CCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21 9409399 SXJYPEDEIJPZFP-UHFFFAOYSA-N 473.587 3.881 30 40 JHEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1 9442489 UAUZOUZCEZYAGG-XJKSGUPXSA-N 496.010 3.559 30 40 JHEB CCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21 10059115 FPPGRUWQNWHUSA-PHUOZXCHSA-N 458.308 3.795 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N 11614267 LOEQTXGEBRPDQT-ODLFYWEKSA-N 468.604 3.796 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 11913783 HLAJWIZSXPEGPG-VGOFRKELSA-N 487.549 3.626 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nnc12 12427433 QCQGZVRTFFKRSW-FQEVSTJZSA-N 491.548 3.683 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1 24589783 WBJBVNCLEJIOIM-VWLOTQADSA-N 497.624 3.787 30 40 JHEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 40978242 VWKKGMIUBALUIL-UHFFFAOYSA-N 468.535 3.569 30 40 JHEB COc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccc(Cl)cc1 59488037 ZTIKOWMUADWHSL-AFUMVMLFSA-N 483.933 3.983 30 40 JHEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96875413 UONFUGMKFXXVKN-LDADJPATSA-N 464.478 3.856 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 222316932 ZWJVIJDZDBAUJB-LCICGFBGSA-N 473.485 3.569 30 40 JHEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)C2=O)cc1 408984899 UEUHOUOWJIMQHR-YBEGLDIGSA-N 484.306 3.589 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC 409084409 XWIGADJPHQKGAJ-ATTDUZETSA-N 468.394 3.850 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc([N+](=O)[O-])cc1 3555190 JMXKRBDBXZAXMC-CQSZACIVSA-N 467.507 3.565 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 4125954 IUROIAIJXDWNPM-LJQANCHMSA-N 467.503 3.655 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1 9176545 QOTJHWHMXCJILV-YDJIHCHBSA-N 457.596 3.922 30 40 JHEB CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1 11913850 IDONGBCRNGJYSD-NZQKXSOJSA-N 483.586 3.974 30 40 JHEB N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2 19921329 DYCBMLRPQNHPLO-UHFFFAOYSA-N 485.657 3.934 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cc(OC)ccc1OC 20310580 VATRGXGUEOEEIE-QHCPKHFHSA-N 468.550 3.638 30 40 JHEB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(CC#N)c3ccccc3)nnc12 21276149 ZSANZJFDWDEQGW-UHFFFAOYSA-N 480.553 3.991 30 40 JHEB CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)s1 25282741 VBBPIGHZEQDJIE-UHFFFAOYSA-N 466.592 3.629 30 40 JHEB CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(c4ccccc4OC)CC3)nc21 28629335 GSIGANZMKPZMIH-UHFFFAOYSA-N 454.538 3.797 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33828955 JNFQILCLTWMMGI-MRXNPFEDSA-N 483.569 3.763 30 40 JHEB CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(C#N)cc2)c1 58064269 QJPMGFQCWBQGMC-DNQXCXABSA-N 456.458 3.956 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 96203292 UPMPEUVYSWNZJM-HSZRJFAPSA-N 491.544 3.968 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101303415 QLSORJOEWGWXNG-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102882690 VZKVDHJAAZZCAW-VAGBDARLSA-N 473.529 3.727 30 40 JHEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc(Br)c1OCC#N 408984515 HWLAMDDQDXJEQD-IBGZPJMESA-N 485.338 3.935 30 40 JHEB O=C(Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 409407498 GHGFFTVOGYHHHC-HZVDNRATSA-N 465.303 3.809 30 40 JHEB COc1cccc(NC(=O)C[C@H]2SC(=NS(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 2032946146 GEMODPPJYICMKM-OAQYLSRUSA-N 495.582 3.917 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 702690 AKKCHXHQMSANAZ-XMSQKQJNSA-N 455.482 3.990 30 40 JHEB COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc(OC)c1OC 6177484 WYFQVTKCWMTSFR-PSLXWICFSA-N 463.534 3.960 30 40 JHEB O=S(=O)(N[C@@H](Cc1ccccc1)/C(O)=N/Cc1cccnc1)c1ccc(Br)cc1 6328274 WSRTUZWVTSWZAX-FQEVSTJZSA-N 474.380 3.890 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(F)cc1 9065100 BECBUWLZFBYIDH-COUQNMRISA-N 464.541 3.935 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)OC 9311332 UCSHVMZYZPCPNW-BKUYFWCQSA-N 492.528 3.649 30 40 JHEB C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2Cl)N(CC)CC)c1 12765414 QLQYDLLBGCFTHJ-OAQYLSRUSA-N 450.004 3.617 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13505732 XOBMDJDHBZFCPC-DEOSSOPVSA-N 452.555 3.825 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccnc(N3CCCC3)c2)c1 14250986 RWPCQJLOVOPKQZ-UHFFFAOYSA-N 476.602 3.993 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)nc1C 16806141 BLMIKROQKWMVOU-BLVKFPJESA-N 491.525 3.739 30 40 JHEB O=C1CCCC2=C1[C@@H](c1ccncc1)c1c([nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1=O)N2 17155950 QLNPSPQCYVHUCS-GOSISDBHSA-N 461.503 3.930 30 40 JHEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1 18198986 DZANNHDMSMNZPV-QMHKHESXSA-N 461.522 3.692 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20264802 ZOYQGFGGSKCDGS-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 20763243 IPJONUOGMNCCPI-NSPHSRALSA-N 498.535 3.576 30 40 JHEB biogenic N#Cc1c(NC(=O)CCN2CCN(CC(=O)Nc3cccc(F)c3)CC2)sc2c1CCCCC2 22799870 IEKSLJJTOKSRCV-UHFFFAOYSA-N 483.613 3.613 30 40 JHEB COc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1 40155233 WFVXZJMZCQSAEZ-UHFFFAOYSA-N 498.543 3.815 30 40 JHEB CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 53290027 UDZQPPVEWIQGEG-INIZCTEOSA-N 481.018 3.579 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C 102883569 GQAOQYMTLKHMNK-HFEWCJDKSA-N 494.523 3.656 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 225549378 AIRZVTKFMQTZAU-AWEZNQCLSA-N 473.045 3.650 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409152110 JMVCKBOMEWVJTF-DEDYPNTBSA-N 454.504 3.944 30 40 JHEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 409408005 WKSAEYPZMGMUHG-UHFFFAOYSA-N 488.456 3.716 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S 2961496 SCWBBEONZWYUNH-VBKFSLOCSA-N 462.530 3.750 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1 4767306 WNOWJXMUURPORJ-JVMOKEISSA-N 477.941 3.619 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 8744118 OOWKMOOZJSLUKT-QFIPXVFZSA-N 495.507 3.717 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 8818277 UNIRFNKJQMWBIZ-QFIPXVFZSA-N 458.470 3.655 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 9520001 IXVAVZCUSOQYEZ-BJWLPLICSA-N 451.435 3.554 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4F)cs3)cc2C1=O 10993311 NPKOMILNIDIXJM-UHFFFAOYSA-N 464.478 3.942 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 13553142 JHXIAGAKJVECLI-JOCHJYFZSA-N 486.540 3.772 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)cc2C1=O 14368308 XQCSIQDFRLIHTO-UHFFFAOYSA-N 472.570 3.550 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 22575090 VUVUGNDHVZCSHV-AREMUKBSSA-N 481.980 3.781 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32506596 JCYUIBDAFWDPJH-PTHNUXHJSA-N 485.414 3.846 30 40 JHEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1 39850449 CDAKHXZDXPUNOP-FVIVVMBBSA-N 474.582 3.672 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1 101288168 OAADYKOMHPVYLH-LFVOPCPISA-N 491.525 3.824 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409359797 YENDYGNQQQUKFA-BKUYFWCQSA-N 450.516 3.999 30 40 JHEB COc1ccc(CC/N=C(\O)Cc2c(C)c3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1 9306743 JFLHIAFTRZZMGN-UHFFFAOYSA-N 467.474 3.702 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC(C)C 9431943 MWHLTRQCGFPLNM-MHZLTWQESA-N 476.504 3.979 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1 9934544 BVZDVHBLSQVAHM-ZVHZXABRSA-N 454.504 3.593 30 40 JHEB C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(Cl)cc1 13040185 DTXKJTXHFSPGKR-INIZCTEOSA-N 463.003 3.880 30 40 JHEB COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)c3ccc(C)o3)cc2)cc1OC 20407344 LPQZSISCRQZHCL-BUVRLJJBSA-N 457.508 3.560 30 40 JHEB CCOC(=O)CCN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 58263991 MZHAIGBCPDAXAV-LRVMPXQBSA-N 465.462 3.808 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102857846 JZCJXFIFMDDLCD-YMMFOPJESA-N 484.508 3.814 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C 102861223 SXJZIKMNTAFANQ-BUANBSPESA-N 481.593 3.915 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC 102888672 WXHBRUHCHLGIFJ-ZHHPLPSFSA-N 482.577 3.864 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 108060740 SPCWJHLRFMFOJY-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223209518 TWMYRZZSIZDEBX-UHFFFAOYSA-N 450.929 3.809 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1 409062701 ZGRUWQYGEQZURE-VTIOESPCSA-N 454.504 3.949 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409156677 LQVVAZPHJWUJFE-JUMVDPBBSA-N 481.574 3.800 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1 409277404 ADPSJFUMQRURLE-UHFFFAOYSA-N 488.338 3.554 30 40 JHEB Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(Nc5c3c(=O)[nH]c(=O)n5C)c3ccccc3C4=O)c2)cc1 874258 NCQQDJMFIONDAF-NRFANRHFSA-N 491.503 3.766 30 40 JHEB O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1ccc(Br)cc1 8438677 HZMKLDPZBYERTI-GOSISDBHSA-N 480.742 3.690 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)sc2c1CCCC2 8878567 WTXAHEFJZSBBOD-UHFFFAOYSA-N 489.509 3.683 30 40 JHEB Cc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 13041533 JPGIZRDFORGMQJ-WFJJUKAGSA-N 465.394 3.673 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2c1cnn2-c1ccc(F)cc1 13295231 MFPNGQRMWFKFRR-UHFFFAOYSA-N 454.512 3.939 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC 13506286 AMKRZHACAWKFLF-QHCPKHFHSA-N 469.607 3.691 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCN1CCOCC1 20101048 FBHUPXVGOVSZSQ-JOCHJYFZSA-N 470.953 3.649 30 40 JHEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1OC 21799753 UAEBYGXTNPUHEL-SOFGYWHQSA-N 450.520 3.758 30 40 JHEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255669 FSGNYIFBZAHLJF-QFIPXVFZSA-N 494.617 3.969 30 40 JHEB COc1cccc(OCc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)c1 22282773 YYCNDAOEAQXXQA-UHFFFAOYSA-N 484.607 3.512 30 40 JHEB N#CCCN(C(=O)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)c1ccccc1 32892947 RBVUTORKOIFUKY-UHFFFAOYSA-N 498.509 3.820 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 33834192 GVXNVYPYHZWHLG-CFSSXQINSA-N 488.562 3.504 30 40 JHEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2ccc(OC)c(OC)c2)=N1 57401516 DIRRSYWLCRFSQU-UHFFFAOYSA-N 470.551 3.634 30 40 JHEB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@]2(C#N)C(ON=C3CCCCC3)(ON=C3CCCCC3)N=C(N)[C@]21C#N 97960659 HSBYADFOPVWUBC-UODIDJSMSA-N 499.575 3.916 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314683 DNGJGPLAYKWIPU-QVYPKILJSA-N 452.960 3.632 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 101315734 ABUBFPSOHDUKHM-MYKXQOSBSA-N 450.504 3.623 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc12 102882660 SSUHNERLUFIEAK-MOBKVPTQSA-N 496.947 3.849 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1C 102930867 DUQYSJYSGKJHSQ-NHFXJNLRSA-N 473.367 3.749 30 40 JHEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21 104293944 NADTWEFFTYQYFR-UYPDAZFLSA-N 495.447 3.784 30 40 JHEB C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118918841 WHJLNJKELQXEJE-GELWHFSLSA-N 459.583 3.800 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C 208175005 RPCHMZHHNYOOEM-VQTJNVASSA-N 474.557 3.715 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408565352 BUABIOOSZQSWQY-JUBKJITFSA-N 457.914 3.872 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br 408742123 UYOHDTVZZIKSLY-LFIBNONCSA-N 457.280 3.689 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(O)c2)C1=O 409051249 AXIWRKPONWPXNR-BOPFTXTBSA-N 459.907 3.916 30 40 JHEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(O)cc2O)cc1)N1C(=O)c2ccccc2C1=O 825148 CKUPWBBQPKYXPD-QYJQOTDOSA-N 458.470 3.619 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 1460070 LHBZELCOCGQSJR-XFPJRNFQSA-N 468.506 3.694 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1 3631516 QUFNYXARENJLGC-LSKLOWJMSA-N 462.340 3.625 30 40 JHEB Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2ccc(N3CCOCC3)cc2)N(C)C1=O 8396337 KKXOJXOUBHQKGU-DZNDYGJHSA-N 478.618 3.902 30 40 JHEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 8869637 ZUKPNGHRWDWDCY-CQSZACIVSA-N 462.333 3.666 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl 8920165 NMUIOTJMVSQNLZ-MRJHHRETSA-N 488.968 3.739 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9123659 AEDJYONUYZYFJO-IUKMQXEJSA-N 494.588 3.626 30 40 JHEB COc1cccc(/C=C/C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1OC 9442799 MTEYVNYEFFFJBC-ZHACJKMWSA-N 463.490 3.830 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 9536297 CAWUUOXVSUGSOL-OAQYLSRUSA-N 480.615 3.932 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(C(=O)O)ccc2c1=O 9544450 YNPGEUOXLFJJPA-AWEZNQCLSA-N 451.504 3.603 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccnc2)nc1C 16806142 BLMIKROQKWMVOU-CWTRNNRKSA-N 491.525 3.739 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 20149811 ALAWDRDDXZBECD-HSZRJFAPSA-N 497.592 3.737 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303052 CUOSSOBLVLQSQT-PKBLUPHSSA-N 469.415 3.833 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319246 UUHCCZKJTLRBND-YAVRCDHUSA-N 489.638 3.824 30 40 JHEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2nc3ccccc3[nH]2)CC1 218503101 VISGVCJKYMQBIK-UHFFFAOYSA-N 470.602 3.863 30 40 JHEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 409116030 LEJXGFGSFWLIBS-BEUUIEDKSA-N 492.645 3.850 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1 409308101 WEPSFOXVCAJVAY-UHFFFAOYSA-N 477.746 3.682 30 40 JHEB COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)ccc1Cl 653677 NTWLZRJKFNFNJM-KWMZMRFFSA-N 471.896 3.876 30 40 JHEB Cc1ccc(S(=O)(=O)O[C@H](CCC#N)[C@@H](CCC#N)OS(=O)(=O)c2ccc(C)cc2)cc1 1709217 KMOZKNBSFNAPHU-FGZHOGPDSA-N 476.576 3.759 30 40 JHEB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O 2642523 SYKOGRNIXJUJAS-UHFFFAOYSA-N 456.955 3.820 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9076096 SGDUVRSVDCGJHA-BULTVDLSSA-N 476.573 3.786 30 40 JHEB CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCCCC3)ccc21 9138317 RLUBWIDAITULBC-XMMPIXPASA-N 480.012 3.876 30 40 JHEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nc21 9667794 CTVRAWPSWMLZBK-UHFFFAOYSA-N 478.603 3.936 30 40 JHEB CCOc1ccc(NC(=O)NC(=O)COC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc1OCC 10711873 MZSXBTVAWMAVQA-UHFFFAOYSA-N 498.561 3.855 30 40 JHEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 16008490 UMMTXMINXAZTLR-UHFFFAOYSA-N 459.018 3.897 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2Cl)cc1OC 18198970 VHBYNTIBSVBZTO-LRTDBIEQSA-N 451.914 3.947 30 40 JHEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1 18198982 DZANNHDMSMNZPV-WAIKUNEKSA-N 461.522 3.692 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 20149888 YEFZZOIDRPNYLT-HSZRJFAPSA-N 494.544 3.989 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 24192882 HURTYLCSIFASHR-MHZLTWQESA-N 479.552 3.575 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCNC(=O)c2ccccc2)ccc1Cl 31028753 ODKZUWGCIJVYAL-UHFFFAOYSA-N 498.004 3.881 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508170 IYYYEMOTVWESKB-KDAGDKNYSA-N 458.605 3.913 30 40 JHEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 59427909 KHHJZTNYTYMPKU-FOOJEKODSA-N 474.582 3.672 30 40 JHEB COc1c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc2c(c1OC)OCO2 96335795 NGCPZDMAHSVWEQ-SFHVURJKSA-N 480.498 3.668 30 40 JHEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102890336 YBALACCOPAMBIN-NXLSWJSLSA-N 457.482 3.828 30 40 JHEB C[C@H]1CN(C(=O)c2cccc(Br)c2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 103027038 OKCYSJRSXKJLCV-XROMVWTOSA-N 482.425 3.965 30 40 JHEB CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)c1O 408933670 JWFHSQMEDBNVQY-WXUMLGSOSA-N 473.507 3.958 30 40 JHEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 8789242 SBLYDHXRTOIXOD-FEHSMJKKSA-N 464.558 3.855 30 40 JHEB biogenic C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8838131 SLUZMANFGYNWBT-VWLOTQADSA-N 492.572 3.561 30 40 JHEB Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(Br)cc3)c2c1C#N 9118028 CIYBQXKCFYWTCT-KRWDZBQOSA-N 451.324 3.670 30 40 JHEB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c1 9635504 DNPYLSHLRBZGFD-MDZDMXLPSA-N 452.385 3.556 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11851647 WWUOGEQGZRGGLG-DJUDNFEDSA-N 481.958 3.683 30 40 JHEB O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1I 13940123 DOEWPUPTQFTJSY-AWEZNQCLSA-N 451.289 3.539 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2OC)cc1OC 18198083 SGPLOIKDBJFIDX-IQMFZBJNSA-N 462.506 3.728 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1 20150111 DKCUQNKAZDGJKR-HXUWFJFHSA-N 473.367 3.988 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 20310677 IVWPSVSTIIFDGP-RUZDIDTESA-N 492.572 3.566 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)c(C#N)c1C 34687446 JXQBRORKCZAUOG-UHFFFAOYSA-N 487.563 3.638 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307386 UDIYUMDIDDJJBE-RLKXQLGISA-N 485.414 3.846 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C 102175399 DLZHEGKOFYIMNZ-ZHHPLPSFSA-N 452.551 3.719 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C 102882230 ILFPBAPLQMQJSW-COUQNMRISA-N 489.528 3.834 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102893087 VDKBLSHLHBQKNJ-RPUIFAKWSA-N 484.508 3.814 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)c1 169939220 SXINWGUUPFUKAX-NRFANRHFSA-N 454.479 3.997 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCCOC(C)C 169948403 WBRXTQCLJBVIOL-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1 222594646 IRKKWJOAAOHDIX-UHFFFAOYSA-N 473.982 3.943 30 40 JHEB COCc1cc(C)n(CC(=O)Nc2ccc(I)cc2C(C)C)c(=O)c1C#N 408599930 OXEWSMIJBWJBNF-UHFFFAOYSA-N 479.318 3.542 30 40 JHEB COc1cc(Br)cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)c1O 408814066 PUDMUCYADZSJPS-NSIKDUERSA-N 450.270 3.963 30 40 JHEB CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1C 408926701 XMULMLLKRHAWRQ-UFFVCSGVSA-N 469.348 3.744 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccc(O)cc3)C[C@H]1C)C2=O 604404700 JEZGWQLTFADTCS-OZAJXLCCSA-N 457.910 3.702 30 40 JHEB biogenic COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2 2405165 RHJZLSLEVACLJK-QFIPXVFZSA-N 452.473 3.868 30 40 JHEB COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccncc2)cc1 2423103 AGNXMALHAFQYSO-OKCVXOCRSA-N 475.512 3.823 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1 8415653 JRXLKXBAEPJUQH-IEXUWNMDSA-N 490.556 3.804 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccccc1OC 9008499 UVSOMDAVZDDJCM-YDJIHCHBSA-N 457.596 3.922 30 40 JHEB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2 12900150 BHJPIQPYTFGVTR-CQSZACIVSA-N 483.546 3.840 30 40 JHEB O=C(C[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O)c1ccc(Br)cc1 16737655 DBLGHKCBAVBSNW-UWSDUSPXSA-N 461.297 3.552 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O 21866478 WNSASKVSKXVOQB-UHFFFAOYSA-N 468.648 3.697 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)n[nH]c1=S 23111456 DUMYACSLBFXUPM-MRXNPFEDSA-N 480.619 3.654 30 40 JHEB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C#N)c4)nc23)c1 33022318 HOIFRXHSVSQRAF-UHFFFAOYSA-N 482.525 3.714 30 40 JHEB Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c(C)c1 35330676 FVKQDRUEXPGYGX-GOCNEURMSA-N 479.605 3.896 30 40 JHEB C[C@H]1C[C@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 61868508 KSUCAOVDWMLSGP-GJZGRUSLSA-N 458.967 3.887 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102587195 MFHKLQBAEYMFRK-JBCNATCCSA-N 464.430 3.914 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 102710310 SSDWPWIINVXRQH-AYWGPLOBSA-N 464.562 3.739 30 40 JHEB O=C(CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1 103898613 DQKZQIJFSDLTJW-QURGRASLSA-N 464.455 3.592 30 40 JHEB COc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408564943 GSKVIRRETZFCHR-IUVRIDBFSA-N 484.512 3.714 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409124333 BBUAPCOSDBIYIL-GZTJUZNOSA-N 486.322 3.554 30 40 JHEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)s1 409333044 BFMVPYLYWNPNER-BDDVTYFDSA-N 468.354 3.744 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc([N+](=O)[O-])cc3O)C[C@H]1C)C2=O 888090697 ONBLDBPTYFSVRI-ZQJOYCHOSA-N 474.853 3.890 30 40 JHEB C[C@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)c2ccccc2C1=O 1248808 LACLIMROGGPSMX-OAHLLOKOSA-N 451.434 3.739 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 1461042 BCZVEWBCIIAWSG-UJECILHKSA-N 454.567 3.707 30 40 JHEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C)C 3640854 HDDJUVBJYOPNFT-OSSILQDYSA-N 477.652 3.789 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2 4766364 LVZAWGXKFNVHAI-NJDIQBRYSA-N 467.518 3.514 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 8836163 SEBYFHKBEAHQEN-NHFXJNLRSA-N 473.595 3.541 30 40 JHEB C=CCNC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(Cl)cc1 9126965 HMMRLLQQGAASEA-HNNXBMFYSA-N 463.007 3.572 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)c2C#N)C1 9218010 XIGRMXXWYNPMJU-OAHLLOKOSA-N 472.636 3.847 30 40 JHEB Cc1ccc(OCC(=O)N2CCCc3ccccc32)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1 9586792 UDMDPYNTBMXUTO-UHFFFAOYSA-N 467.525 3.953 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 19928865 GEQZMVSUYMNAIJ-DEOSSOPVSA-N 465.594 3.990 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507570 MCKOTOJZAOWBNE-JKNLUAKBSA-N 484.521 3.819 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1OC 101303561 HGUIWUDMXSSBJY-QSXARVNPSA-N 495.022 3.510 30 40 JHEB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 226048241 DYJCYDFDEXCGQB-UHFFFAOYSA-N 455.580 3.924 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409131860 PFRYXWXTZCZQFI-LICLKQGHSA-N 487.306 3.814 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409306711 QPBXUBORRMACTR-CYBMUJFWSA-N 488.338 3.689 30 40 JHEB C[C@H](Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409404802 MAUKJICMSQDKSR-HNNXBMFYSA-N 458.430 3.706 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc2c(c1)OCO2 409408035 WOLQWLGUUJAKPW-YKTUVVHCSA-N 480.904 3.797 30 40 JHEB CCOC(=O)c1c(C)oc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1C#N 3371487 BECOPSKTPPNOJB-UHFFFAOYSA-N 456.458 3.647 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OCC)cc1 6155988 APWCQYHXHRJKKH-GMAHTHKFSA-N 457.548 3.776 30 40 JHEB C=CCn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1 8829637 VLHDFUVIZJZCST-UHFFFAOYSA-N 493.611 3.592 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 9008645 UYLYGIOZLQBTIM-QFIPXVFZSA-N 464.953 3.974 30 40 JHEB C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2Cc2ccccc2OC)cc1 12539519 WMNVULMJLGBMAC-UHFFFAOYSA-N 460.534 3.975 30 40 JHEB O=C(C[C@@H]1S/C(=N\N=C2\CSC(=O)N2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Cl)cc1 15057239 SMNLUSYPEHRZLR-IRISZBEPSA-N 489.966 3.649 30 40 JHEB COc1ccccc1-c1nc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c(=O)c1C#N 15913032 FVQSNNZBFXPLJP-UHFFFAOYSA-N 471.882 3.610 30 40 JHEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20219657 AAWBFNISSGFTBP-XMMPIXPASA-N 460.530 3.625 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 20307991 OBSWHYGSCOMRCX-QFIPXVFZSA-N 456.514 3.763 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20309006 OPGNLRWCKSBZAZ-JOCHJYFZSA-N 470.953 3.655 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1 27663837 BMHURLSROJYEGV-NRFANRHFSA-N 450.491 3.590 30 40 JHEB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102331231 PNDFPVGRNVNZMO-FQUUOJAGSA-N 489.340 3.724 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1 102541636 OYONLRBBPXCWSO-BUANBSPESA-N 455.518 3.660 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102628201 ABBSTFIDKNWOJQ-OTQMSCLFSA-N 494.588 3.791 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S/C1=N\c1ccc(OC)cc1 408933019 GRMDDCXWBXNKMR-ISSOZRQYSA-N 453.564 3.782 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 409140204 GFFKYGQVXIYDGV-LDADJPATSA-N 455.898 3.835 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1 409407707 VLKHLCJXXWRYPP-WWLNLUSPSA-N 495.329 3.898 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409408943 SFVMUBPDDKOXTI-QSHYCUDZSA-N 475.545 3.566 30 40 JHEB CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 1568091205 PHSXREGUHWMIJC-QRFRQXIXSA-N 459.999 3.856 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C 8437722 RSSMZKWVGLGUFM-RBDMOPTHSA-N 481.570 3.999 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 8828118 JEXLVTQCGLKZJG-JQBIEYAESA-N 493.994 3.552 30 40 JHEB COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 9440312 HPYPDAHLQCYNRD-WIFSLNRJSA-N 472.523 3.599 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556935 HMLVWXMASQLHON-RUZDIDTESA-N 466.921 3.642 30 40 JHEB C=CCN(C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9613831 QPCLMUXBRQIWFC-FQEVSTJZSA-N 495.626 3.781 30 40 JHEB CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)c1 11913852 IDONGBCRNGJYSD-REWPJTCUSA-N 483.586 3.974 30 40 JHEB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)n1Cc1ccccc1 12611566 HRWVMFAXIXQQMR-UHFFFAOYSA-N 450.564 3.876 30 40 JHEB C=CCN(CC(=O)N[C@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 13062987 OUWBOCJYRPSCKA-GOSISDBHSA-N 465.575 3.852 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1 32506573 ARAQPBBBWFKSPN-PZZZIOLDSA-N 485.414 3.846 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccnc1Sc1ccccc1 34887566 JQFKJVWCYFGLDM-UHFFFAOYSA-N 452.561 3.956 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 102483716 CKOWALJGTYYVOO-IUKMQXEJSA-N 478.589 3.928 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(F)cc2)nc1C 103930386 DQEOXKJLTWCJEB-UYTDBDHRSA-N 456.451 3.987 30 40 JHEB COc1ccc(C2=NN(C(C)C)C(=O)[C@H]3CC=CC[C@@H]23)cc1C#CC(=O)NCc1ccccc1 1775937448 CNKULZYKNGMIIR-RPWUZVMVSA-N 455.558 3.900 30 40 JHEB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O 2630455 SFOGRFHSTUGXBN-HSZRJFAPSA-N 454.527 3.824 30 40 JHEB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)C)cc1 3341741 MOQGSNCXTPSATE-BCGDRIGESA-N 484.618 3.722 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1 4765346 WAKDZFYFKWNUJD-VYALMSHHSA-N 499.560 3.508 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C 9065090 UIFGZQYAOYZPTE-OAQYLSRUSA-N 496.951 3.937 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 16805642 FULLJJKIWHQIJH-OAQYLSRUSA-N 475.925 3.981 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19631389 GLFZWHUMHYIQSD-OAHLLOKOSA-N 464.012 3.777 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)n(C2CCCC2)c1C 21303955 YRAZRMYUSNEWQZ-UHFFFAOYSA-N 479.606 3.915 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CCC)c2ccccc23)cc1 27987997 MATQUGSBZCLTCH-MHZLTWQESA-N 478.545 3.611 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 95351790 NVYJPDMSHWWYKR-HXUWFJFHSA-N 453.520 3.630 30 40 JHEB O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 95537795 UEDWJSWTFWVYDY-UHFFFAOYSA-N 473.588 3.738 30 40 JHEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102651037 APEPSRWPZAOMQH-NKHPTUSLSA-N 490.600 3.887 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S1 409077297 DMLIDDGWPFVJRM-ZSOIEALJSA-N 470.341 3.511 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409175617 SXRVSFOPZZYZDN-JUMVDPBBSA-N 481.574 3.800 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC 409234842 NDXQFJIUQLKDPP-GZTJUZNOSA-N 454.342 3.933 30 40 JHEB Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3C)c2=O)cc1 2369009 BICKRXDEQLKPNQ-SQLIVYMWSA-N 465.578 3.966 30 40 JHEB C=CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 3418406 ZKTBNAYKONUNRE-UHFFFAOYSA-N 499.662 3.917 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2 4789397 ZYIYQHDZKJBLOP-NZCIYTFRSA-N 481.545 3.904 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 9239956 QHPMACPXESXHOQ-HSZRJFAPSA-N 495.576 3.513 30 40 JHEB COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 9261482 JCTAELIBAHONMA-QRMZZTKZSA-N 497.573 3.618 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccn5)c4ncn3n2)cc1OC 9410781 WSZZBXNWJWGMRT-KKMKTNMSSA-N 457.494 3.648 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 9461214 IFDXIJBKIREUNQ-QHCPKHFHSA-N 458.470 3.640 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccccc1 12645138 JPRFJTIWILKTAT-UHFFFAOYSA-N 483.619 3.646 30 40 JHEB Cc1c(/C=C2\C(=O)NN(c3cccc(Br)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 13603131 ZKDDSIUUXZOQPN-MHWRWJLKSA-N 488.301 3.597 30 40 JHEB CN1/C(=C\C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C(C)(C)c2ccccc21 18190999 FPPUHZIMHLEJJL-IWIPYMOSSA-N 494.569 3.796 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1O 20102606 RCEREDDSPORZDT-YEJXKQKISA-N 493.516 3.814 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32504001 LOSQGGCIOYPDPB-PKBLUPHSSA-N 469.415 3.833 30 40 JHEB CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1cccc(C(=O)O)c1 100927880 KJTKFIWVFVDCNC-OZQNAZOOSA-N 491.319 3.845 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl 102524771 HAKPPBXQCZEERA-MRJHHRETSA-N 466.925 3.842 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 102864635 KKKNENQTXIPZJP-WOOAAIBNSA-N 460.324 3.916 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)N[C@H](CS)C(=O)O)CC[C@@H]12 217339489 HZWGULSLCDETLM-LIYOHLPPSA-N 493.666 3.789 30 40 JHEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409199516 DIFRCPMIVMSHJH-GZTJUZNOSA-N 474.286 3.684 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O 409322298 IVCWETKRDDCBKL-UHFFFAOYSA-N 458.312 3.928 30 40 JHEB CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(CC)cc1 8397444 WOFDJISITBUDTJ-LJQANCHMSA-N 488.654 3.878 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9243142 JECOOODQDWZJNW-QHCPKHFHSA-N 467.562 3.970 30 40 JHEB C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccc(F)cc2)nnc1-c1ccccc1 9283474 SCRYBIKAFBWDAF-UHFFFAOYSA-N 454.527 3.959 30 40 JHEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 9464705 NYHPVRHNAIQLPX-DEOSSOPVSA-N 471.513 3.697 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 9672766 RJGYGRAMFSJMLH-WOVYWWTOSA-N 477.941 3.620 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 20150062 KIMOJKYKQVOPPN-HXUWFJFHSA-N 473.595 3.697 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12 20219415 LJJLYZLKYHPYDW-NRFANRHFSA-N 479.489 3.880 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1OCC 35332611 CKDGHUQDBSPLDX-UHFFFAOYSA-N 483.569 3.705 30 40 JHEB CN(Cc1cccc(C#N)c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 40069835 IMMNFBJQZUCGFX-UHFFFAOYSA-N 465.497 3.636 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 96295717 UXZCKXGFZPZHDP-QHCPKHFHSA-N 477.517 3.578 30 40 JHEB COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)cc1OC 96600540 VGFFJCTUKPPANR-ZVHZXABRSA-N 480.561 3.503 30 40 JHEB COc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 100006235 ZPLPRVAWEZVVKN-DARPEHSRSA-N 460.406 3.731 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102547165 FEOWMFDDINMKAQ-ZHHPLPSFSA-N 452.526 3.532 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1 102888479 QRKPEKPUJGGJFB-NXLSWJSLSA-N 480.561 3.620 30 40 JHEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409279505 HWPDJLNMEBVZFB-NSHDSACASA-N 478.730 3.943 30 40 JHEB N#Cc1ccccc1COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409353525 MORXXPUTOILESJ-UHFFFAOYSA-N 475.848 3.997 30 40 JHEB CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 703011 SAKDWMONCJEBDM-VWLOTQADSA-N 489.572 3.799 30 40 JHEB COc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1OC(F)F 2733077 QMYNGGDXFPPCHL-ODCIPOBUSA-N 467.458 3.550 30 40 JHEB COC(=O)c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1 8721680 TYCSLEWFIFRTTH-PCLIKHOPSA-N 461.526 3.565 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@H](C)NC(=O)c1ccccc1 9263238 VWUVYJRIDDBCLP-SFHVURJKSA-N 461.591 3.632 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCC2)c1 15978291 JAASUWUACNEUEQ-UHFFFAOYSA-N 476.982 3.937 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 16956342 DJRQQUHZSHQABJ-QHCPKHFHSA-N 468.550 3.576 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN1CCOCC1 20150083 RMVPYQWZUIKWHT-DEOSSOPVSA-N 476.529 3.742 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 32635149 PYIFBCLVYOFHIU-QNWGQDPCSA-N 479.421 3.683 30 40 JHEB CCN(C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@@H](C)c1ccc(C#N)cc1 32800892 GQCMVQQPIHVFTG-LPHOPBHVSA-N 451.523 3.547 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC 102930730 PCWGJWHHPLRODX-MRJHHRETSA-N 487.622 3.931 30 40 JHEB CC(C)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118918782 LTZTXAMQQZBEQH-YNTGYZRSSA-N 460.615 3.908 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OC 408766190 SKKVKOARJNLOLS-GIJQJNRQSA-N 486.222 3.961 30 40 JHEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408801402 ANOFYKLHBSRKPG-GZTJUZNOSA-N 457.280 3.689 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1 409295153 CYQITPHXYUKSGE-AWEZNQCLSA-N 472.339 3.934 30 40 JHEB COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409306995 SRHCRNSJLHFMLH-UHFFFAOYSA-N 494.729 3.563 30 40 JHEB COC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 653676 NTWLZRJKFNFNJM-YKUCYRFJSA-N 471.896 3.876 30 40 JHEB COC(=O)c1ccccc1NC(=S)N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 6155186 KVNHFMPTHSNDSW-UHFFFAOYSA-N 453.545 3.595 30 40 JHEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1 8769909 ZGAHLMOFZSJPNJ-IKDHMPEHSA-N 469.361 3.990 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 8818162 PHSNMVSGDFEIMM-MOBKVPTQSA-N 488.968 3.739 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1Cl 9045857 QBXJWCFMEWQFSE-NRFANRHFSA-N 458.942 3.887 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 9556870 HIXKSBNKOHPXMR-MHZLTWQESA-N 478.545 3.611 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13506495 VGNLGSKHBLYLCS-QHCPKHFHSA-N 469.607 3.691 30 40 JHEB C=CCN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)c1nc2c(s1)CCCC2 15968884 JOENTSMJYZZUCP-UHFFFAOYSA-N 487.647 3.844 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 18166965 PCUVEZUCSRWRGP-OAQYLSRUSA-N 467.909 3.919 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20265527 PRFFSTDZPHVAPA-XMMPIXPASA-N 482.552 3.915 30 40 JHEB Cc1nc(/N=C(\O)C2=C(c3ccccc3)S(=O)(=O)CCO2)sc1C(=O)OCC(C)C 31808855 NEUPKQHTBQQQHS-UHFFFAOYSA-N 450.538 3.666 30 40 JHEB O=C(c1ccco1)N1CCN(/C(=N\S(=O)(=O)c2cccs2)c2ccccc2Cl)CC1 100426445 IWWHBRBPQHVQJZ-QOCHGBHMSA-N 463.968 3.588 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c1C 102533351 OATYQTHCDCANED-HFEWCJDKSA-N 477.492 3.964 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102874530 FFSSDNJJEMYJGL-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 138609319 WGFXKZOKCJKUMM-PRPYNDMISA-N 479.529 3.668 30 40 JHEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(I)c1OC 408734831 FOGSFCHAJWQVHB-LSHDLFTRSA-N 480.306 3.866 30 40 JHEB Cc1nn(CCNC(=O)c2csc(Nc3cccc(C4CCN(CC#N)CC4)n3)n2)c(C)c1C 585293275 DSHLBPAEDZDMGH-UHFFFAOYSA-N 478.626 3.536 30 40 JHEB COc1c(F)c(F)c(C(=O)[C@H]2C(=O)C=C(c3c(F)c(F)c(OC)c(F)c3F)OC2=O)c(F)c1F 3666648 HNVWSDCWVFBHKY-ZCFIWIBFSA-N 496.262 3.783 30 40 JHEB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)cc1 3841743 GXMIUAWYXGKQRR-DXBBTUNJSA-N 466.563 3.752 30 40 JHEB biogenic,in-vitro C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 8859331 XFASLUPVXVLSLD-RUZDIDTESA-N 492.572 3.561 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9353064 UNGIURMLMCENKS-HOGKFDNTSA-N 465.506 3.533 30 40 JHEB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)ccc1OCC#N 9409842 XAZLUXUTSOPIRU-YKSBVNFPSA-N 459.483 3.740 30 40 JHEB COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)coc2c1 14622559 PKBROQNRKHTQNU-UHFFFAOYSA-N 455.536 3.873 30 40 JHEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)c1nc2c(s1)CCCC2 15969026 FRIGORQTLQRSPG-IAGOWNOFSA-N 475.636 3.653 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198057 UGDQBCJGELIVBX-OWJWWREXSA-N 462.506 3.728 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccc(Br)cc1 20228366 SNSPMYISMABSQN-UFFVCSGVSA-N 458.765 3.736 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1 32507291 KMPIDSXUIMBFNX-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 35315760 ZMGIBPNCEDGFET-GOSISDBHSA-N 479.606 3.932 30 40 JHEB CN(C)c1nc2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)sc2n1-c1ccccc1 40072504 PHMGJGVMLLROIJ-UHFFFAOYSA-N 470.602 3.983 30 40 JHEB C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C)[C@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)(C)O4 68602283 WNHVKICGUWSRLG-IBMNGXKUSA-N 474.594 3.978 30 40 JHEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 97656549 AMWNAUKEKUUVTF-ATVHPVEESA-N 455.470 3.637 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 102709185 GONAGYCURJTRJS-YDJIHCHBSA-N 473.367 3.749 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1 102715337 PUEHVUSSGAYTAU-LFVOPCPISA-N 460.324 3.834 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C 104192612 VHMKQMAHHJSPAN-UYTDBDHRSA-N 470.528 3.935 30 40 JHEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409080996 OSSUTTBTHPHXRS-UHFFFAOYSA-N 491.378 3.892 30 40 JHEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 409146070 QSIOLPCMTSBVQX-QURXWAMSSA-N 467.437 3.550 30 40 JHEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1 409275021 HFNCETKLZQLWKE-CQSZACIVSA-N 472.339 3.934 30 40 JHEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc([N+](=O)[O-])cc2)c1 409349160 RPMBHCGCVZMMEY-UHFFFAOYSA-N 459.462 3.538 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)Nc1ccccc1F 409404619 DYOARUIDNDFNRM-BSPFGIBGSA-N 470.504 3.869 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1 409408087 PCTOHOCWIBXVNB-YHDSQAASSA-N 461.474 3.632 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 409408412 CIVQCQQTHVOWOV-UHFFFAOYSA-N 479.558 3.688 30 40 JHEB CCC(=O)O[C@]1(C(=O)COC(=O)O)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1569985100 ZJAUMZGHSVJYQC-BFTSIDQLSA-N 492.540 3.559 30 40 JHEB CCOC(=O)c1sc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 953157 FHDZROBMPONDTR-HXUWFJFHSA-N 487.537 3.951 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1 1795483 XFNPDSBOCFHJMN-LUDQZLGDSA-N 495.398 3.727 30 40 JHEB C=CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)c2ccccc21 3649535 MHOJKCMSZQWXOZ-DQRAZIAOSA-N 472.570 3.838 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 9244211 OUXKIKZWZVWXSM-NXLSWJSLSA-N 480.561 3.729 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 9329028 CJDXMEZNQPGKSA-INIZCTEOSA-N 475.251 3.836 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32635045 ITJWPGNPPJTYCZ-QHJFLYIHSA-N 471.387 3.674 30 40 JHEB O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 32665205 VBAQOYBABLSDGQ-XBXARRHUSA-N 489.443 3.806 30 40 JHEB N#Cc1c(CCCNS(=O)(=O)c2cccc(Cl)c2Cl)nn(-c2ccc(F)cc2)c1N 32911912 DZMCBMWOXPEVEA-UHFFFAOYSA-N 468.341 3.683 30 40 JHEB COc1ccccc1/C=N\NC(=N/N=C/c1ccccc1OC)N/N=C/c1ccccc1OC 73044214 SKDKPMWRWWHHRD-ZOIJIARLSA-N 458.522 3.650 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1 102715680 XMDWTMCFTIMHQE-AYWGPLOBSA-N 466.534 3.576 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O 409298456 NFELYPDPIFJNDI-UHFFFAOYSA-N 489.282 3.536 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] 409299699 RTALIMFHJSWQTQ-UHFFFAOYSA-N 461.272 3.529 30 40 JHEB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409344527 HCUAGRFPWDFXSE-UHFFFAOYSA-N 466.592 3.539 30 40 JHEB CC[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409354142 YXQPLPATDKTBFK-NSHDSACASA-N 461.272 3.832 30 40 JHEB Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409359565 OXIHSIIVBKOEJV-UHFFFAOYSA-N 462.893 3.964 30 40 JHEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409407354 MJQHVZRNKDIPKF-PCNTZYQVSA-N 463.921 3.807 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 6499332 FTALPZNDGBOUPU-XMMPIXPASA-N 464.562 3.693 30 40 JHEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(Cl)ccc3O)nc(N3CCCC3)n2)cc1 8872743 HBCLCNKLBANNGC-WSDLNYQXSA-N 454.878 3.929 30 40 JHEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1 9354261 JDPMNGZSUMFFJK-RUZDIDTESA-N 494.588 3.646 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 9360675 MUAQNILKPMQGSF-HSZRJFAPSA-N 499.560 3.972 30 40 JHEB C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21 10059135 FASCZMQCGCWQCU-QGZVFWFLSA-N 469.154 3.714 30 40 JHEB CCOc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccccc3C#N)cc2)cc1OC 12892347 NUKHSEYNSQZTAB-UHFFFAOYSA-N 465.531 3.696 30 40 JHEB Fc1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1 15219769 MALFQJKWEAGIEV-YDZHTSKRSA-N 472.322 3.799 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 15304292 FNHQEYMREDRGCH-CKBSFLJSSA-N 453.451 3.540 30 40 JHEB CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 20573045 SMQVITHOHWDMSF-IBGZPJMESA-N 478.534 3.792 30 40 JHEB N#CCn1c(CN2CCN(Cc3ccc(C#N)cc3)CC2)nc2scc(-c3ccccc3)c2c1=O 23247949 TXWNHWZCBUKMKM-UHFFFAOYSA-N 480.597 3.838 30 40 JHEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC#N 32109618 DTAXGSQCKSQOFW-DEDYPNTBSA-N 451.504 3.971 30 40 JHEB N#C[C@H](C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)c1nc(-c2c(F)cccc2F)cs1 97160125 PNGDHONVDLAFHF-BFZPOMTKSA-N 462.547 3.990 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102701800 AZGFICZGZLBMDH-JBCNATCCSA-N 491.371 3.756 30 40 JHEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)C2=O)cc1 408984866 TYEJVEQEBDNUPO-YBEGLDIGSA-N 484.306 3.589 30 40 JHEB CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1 4083243 WZQOVABZLQBINO-UHFFFAOYSA-N 477.575 3.863 30 40 JHEB CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(N2CCOCC2)cc1 8396365 GTGJYMAQOWKJSJ-HTQRFZLASA-N 467.547 3.884 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 9123713 KQDODEOLOHTTIK-OAQYLSRUSA-N 491.371 3.913 30 40 JHEB COc1ccccc1[C@H]1/C(=C(\O)c2cc3cccc(OC)c3o2)C(=O)C(=O)N1CCCN(C)C 9333813 JEZCRCQOWURWQV-MOBKVPTQSA-N 464.518 3.823 30 40 JHEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1OC 9442940 XEUAYGKGYFTNNU-RSTPCFTMSA-N 472.523 3.982 30 40 JHEB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(CCC#N)c1ccccc1 11284471 WHDNEQITMAHANA-SFHVURJKSA-N 451.498 3.556 30 40 JHEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)c1=O 12947715 MCXIRSNQWMVYKC-UHFFFAOYSA-N 493.007 3.868 30 40 JHEB CCCCOc1ccc(/C=N/O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC 13129739 QMYQJZRZQCPDBC-YQEDBCDYSA-N 453.583 3.958 30 40 JHEB CC(C)C[C@@H](NC(=O)OC(C)(C)C)/C(N)=N/OCC(=O)Nc1ccc(OC(F)(F)F)cc1 40158263 KIVNIHIYCOBYCV-OAHLLOKOSA-N 462.469 3.752 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 102605146 KNJFDBVEPVDYFR-JBCNATCCSA-N 458.942 3.818 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 102710856 SNQDLRBGIVNGSW-AYWGPLOBSA-N 484.980 3.881 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(F)cc1 102871804 PYKOJVBLLUZVQU-MRJHHRETSA-N 458.917 3.623 30 40 JHEB C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409407119 SLKVWVBUVMSKCK-QGZVFWFLSA-N 456.502 3.864 30 40 JHEB CCOC(=O)Cc1csc(/N=C(\O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1 1470941 PVHWUCFORPMDPW-INIZCTEOSA-N 451.810 3.725 30 40 JHEB O=C(NOC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC(F)F)cc1 6146883 RDLXRCQDAJKUBN-UHFFFAOYSA-N 468.459 3.652 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccc(C)n5)c4ncn3n2)cc1OC 9061290 LWVFVBOCARKMSE-KKMKTNMSSA-N 471.521 3.956 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9312085 LKFVOTARVSHWMU-BXKMTCNYSA-N 463.578 3.606 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccc(OC)c(OC)c1 9716123 GYVOZHOPXWOXPH-UHFFFAOYSA-N 472.542 3.608 30 40 JHEB C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nnc1-c1ccoc1C 12775609 CSBPJKMNTFAHDF-UHFFFAOYSA-N 451.508 3.616 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1OC 13112915 BIPVQMKFAMCKSA-HXUWFJFHSA-N 477.634 3.965 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 20169197 UMSQTXBRICKMLL-CYFNAFFESA-N 461.942 3.533 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20518967 OUSIXWOHBKBUPI-NSYGIPOTSA-N 494.588 3.947 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC 20569570 KJFPVHHVMKYYPC-XDCJIHQESA-N 453.535 3.794 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 20569663 KPMXDTCQYACVMD-WOVYWWTOSA-N 482.360 3.796 30 40 JHEB C=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)nc2ccccc2c1=O 21261152 OAJPTGJTVXOTHJ-UHFFFAOYSA-N 497.646 3.885 30 40 JHEB C=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1[C@H]1CCS(=O)(=O)C1 25208665 ZISWSWLJZMQBOK-AWEZNQCLSA-N 450.973 3.967 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCC(=O)Nc1cccc(C)c1C 32943408 ODLWWCNUKIHZDW-UHFFFAOYSA-N 483.569 3.646 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C 101303547 PAWVDKJCZKRXIB-PPFPCCQSSA-N 464.996 3.501 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)NCCc1ccccc1 109036532 LFVLRHSFANWLQD-UHFFFAOYSA-N 452.580 3.811 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 9301984 YRUDDISUKUUHFL-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB N#CCCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 13129524 GDSBHBLGMRZJOC-DTQAZKPQSA-N 495.601 3.755 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 19904781 ZPMCMUVNDOAUSR-AFMDSPMNSA-N 493.556 3.961 30 40 JHEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 20193149 LGWHCCBAQXYENP-DEOSSOPVSA-N 492.572 3.623 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 32504930 GSWMEGJCKZDLEQ-DGJSXLQFSA-N 464.996 3.501 30 40 JHEB N#C/C(C(=O)c1ccccc1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 34869063 YBHCRIGJKRRFJC-WQVDJDJCSA-N 474.488 3.886 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 102169978 DXIIQHZOXIBCQH-ZHHPLPSFSA-N 452.551 3.800 30 40 JHEB Cc1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1 104205990 XJKZVNSDVBKDDF-LVWGJNHUSA-N 480.567 3.540 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)cc1 113563531 NOSSLBBHFPGSMI-QGZVFWFLSA-N 456.911 3.831 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(OCC)c1 1531319242 IPLZGBVRYYGWTP-WYMPLXKRSA-N 488.338 3.856 30 40 JHEB C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O 711295 WQVINPRKJXWYMM-UHFFFAOYSA-N 495.630 3.789 30 40 JHEB N#CCSc1ccccc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 3407974 YULBCDKINFGIIP-UHFFFAOYSA-N 456.527 3.736 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC 9007882 BODWQRKPAJOJKE-JBCNATCCSA-N 458.942 3.731 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 9461154 WYCXEWBVHRTEDU-JOCHJYFZSA-N 480.473 3.800 30 40 JHEB Cn1c(N)c(C(=O)CS/C(=N/c2ccccc2Cl)Nc2ccccc2Cl)c(=O)n(C)c1=O 12566261 RFTRJPDWVGUVAS-UHFFFAOYSA-N 492.388 3.689 30 40 JHEB CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1 13811321 UZOBWTOMXFSVQL-AATFJMSOSA-N 466.566 3.559 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101316976 WUQIXAITWIVZDO-NHKDPIBXSA-N 472.632 3.664 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C 102520205 IXAQRZNILVMBQL-AYWGPLOBSA-N 484.980 3.801 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 102627442 XNQFYEOFVCUMCJ-RTDSZZKTSA-N 463.515 3.805 30 40 JHEB C=CCSc1nnc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)s1 224612193 CIESVBABUBGUIM-UHFFFAOYSA-N 461.034 3.963 30 40 JHEB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1 226075443 ZEOPQJXIBZULTC-UHFFFAOYSA-N 463.559 3.981 30 40 JHEB COC(=O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl 408740611 HLCJIOSEGNGAIU-BMZJSHLCSA-N 450.303 3.546 30 40 JHEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC#N 408982080 FNMROYIZNPGHFN-BOPFTXTBSA-N 498.333 3.979 30 40 JHEB O=C(O)c1cccc(COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])c1 409409123 SUSFPRFBMJINOW-HZVDNRATSA-N 495.875 3.666 30 40 JHEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 1431784 BIAIUIVLHQMJOU-SMASLZHESA-N 455.532 3.559 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc12 3293703 MZCKQBKEFALDFJ-UHFFFAOYSA-N 473.602 3.804 30 40 JHEB COc1cc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)ccc1OC(=O)c1ccco1 9283999 HPLNJVKMRROSOZ-XGVLDKRDSA-N 499.426 3.910 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 15934765 OOCSGYWKKWHOTR-QMHKHESXSA-N 488.500 3.783 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl 20264406 CVQSBPUHKIAUOK-QFIPXVFZSA-N 470.953 3.568 30 40 JHEB COc1cc(/C=C\c2nc(=O)[nH]c(O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1 39964429 ZTXIFELEUXAYJX-SREVYHEPSA-N 499.277 3.776 30 40 JHEB N#Cc1ccc(S(=O)(=O)NCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)cc1Cl 68737939 IOIYADKVBSUGTJ-UHFFFAOYSA-N 485.972 3.551 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 409055453 BZVZOKLJLKQTOZ-PTCVCPFRSA-N 470.503 3.569 30 40 JHEB O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1Sc1n[nH]c(-c2ccccc2)n1 409190998 XZAZXAYOOWITHV-HYARGMPZSA-N 480.531 3.844 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 2489186 QPWLPRDJRLGHQO-MMTVBGGISA-N 488.540 3.529 30 40 JHEB C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1 2661335 REZIEXMKYMDLMH-UHFFFAOYSA-N 472.617 3.816 30 40 JHEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)CC1 9427324 LBQDLGUGMPHNMD-PMACEKPBSA-N 489.576 3.540 30 40 JHEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1 9850232 UCNAMCDSNUKDNE-GTOLFZDISA-N 462.325 3.737 30 40 JHEB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1OC 11287968 ZBTDXMUTJUYQLZ-UHFFFAOYSA-N 495.463 3.792 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C 12273843 BORBOWXFMRBBLY-JVUOWDJMSA-N 496.548 3.566 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1 12469994 IAAXTLLNCKFQBI-FVFQAYNVSA-N 479.529 3.823 30 40 JHEB COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)=C1Nc2ccccc2N1 13007531 RZXGJTQLIQKTHS-UHFFFAOYSA-N 484.537 3.969 30 40 JHEB CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N 59139761 SKVXTMUQANQZCT-UHFFFAOYSA-N 469.950 3.788 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102720218 QKRBZTGRMBEMJR-NXLSWJSLSA-N 482.577 3.864 30 40 JHEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4cccc(OC)c4)CC3)nn2c1C 257244139 IKAOEGDQLWFWHB-UHFFFAOYSA-N 461.610 3.969 30 40 JHEB C#CCOc1ccc(Br)cc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 408816025 SGTAUZPOGQLAFW-UHFFFAOYSA-N 462.340 3.822 30 40 JHEB COc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2ccc(F)cc2C#N)nnc1-c1ccco1 1775937452 DIUOERYDCPDWJX-UHFFFAOYSA-N 497.508 3.540 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2055417 KIVAHOZXYXRDFW-OAQYLSRUSA-N 459.539 3.506 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 9123586 AWAWISNHEDGQTP-MOBKVPTQSA-N 463.534 3.990 30 40 JHEB CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(C)cc3)c(=O)n2-c2ccccc2)cc1 9292299 JIJIRLMAUUHXBL-QSFUWUNISA-N 481.577 3.748 30 40 JHEB Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c(C)c1 35330684 FVKQDRUEXPGYGX-UAYFGCRMSA-N 479.605 3.896 30 40 JHEB N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 103029655 QAEVWXIPTVGIPC-ICLZECGLSA-N 454.917 3.981 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1 409410148 ZLRONUYOSFMQBO-SNHGZMDHSA-N 481.892 3.977 30 40 JHEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4occc(=O)c4c3)C(=O)[C@@]12C 604404802 SBKSSEFFZKDQKC-LKCKWYFFSA-N 487.464 3.787 30 40 JHEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C 1481189 BLJDDWYCSKVISM-QGZVFWFLSA-N 468.487 3.931 30 40 JHEB COc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1OC 2255413 OLNQKXJIYIMOHQ-OKCVXOCRSA-N 480.528 3.996 30 40 JHEB C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)s1 8718377 HOFMIGBQHCWYTO-UHFFFAOYSA-N 454.017 3.813 30 40 JHEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21 9171409 FUDKOFOIHBQQMJ-UHFFFAOYSA-N 457.552 3.692 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(OC)cc1 9271217 GILMGEFDOJJZIT-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 9374025 UKDLVQLNFGFSJV-INIZCTEOSA-N 452.404 3.742 30 40 JHEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@@H](C)COC)CC1 9427323 LBQDLGUGMPHNMD-VQTJNVASSA-N 489.576 3.540 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1 12137368 RSZIWXKAOKECMC-UHFFFAOYSA-N 467.591 3.762 30 40 JHEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cccc(O)c3O)c([N+](=O)[O-])c2)c(C)c1 12564576 GBOLQUSJEWUOBC-WSDLNYQXSA-N 456.480 3.870 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1 13075370 QOLDYBGGDBJWMH-UHFFFAOYSA-N 458.494 3.608 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(C[C@H]2CCCO2)c1C 13115106 OCJYVEOENNFZGZ-IFMALSPDSA-N 464.566 3.702 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 13150268 LGVHDLZRPYSAOA-QFGKFHJGSA-N 462.524 3.690 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl 13731296 FZUWEENXYPMYOC-XUYQAASISA-N 469.415 3.947 30 40 JHEB CC1=NN(c2ncc(-c3cccc([N+](=O)[O-])c3)s2)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1 13940900 HIIIPMMBBZLSRK-XLNRJJMWSA-N 451.424 3.817 30 40 JHEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc([N+](=O)[O-])c1O 18195881 JPEAZKBDVMNROQ-LJQANCHMSA-N 476.489 3.989 30 40 JHEB CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19830742 GKJAAXSCIOUHHG-PEBXRYMYSA-N 484.505 3.650 30 40 JHEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 20190578 UYSUSEWPZPDVEL-GNSUPJDDSA-N 486.634 3.662 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 102554596 FNHQEYMREDRGCH-PEECDGGASA-N 453.451 3.540 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102879539 YTRYBKCLZPBPJS-IBOXJLQUSA-N 483.458 3.756 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102881586 QHHQKNYXFBRONA-IBOXJLQUSA-N 483.458 3.674 30 40 JHEB N#Cc1ccccc1Cn1c(=O)n(CC(=O)NCc2ccc(Cl)cc2Cl)c(=O)c2ccccc21 1889303160 WGMJHNUMQCITJT-UHFFFAOYSA-N 493.350 3.706 30 40 JHEB N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1331031 JYROFZXQWLDZEN-UHFFFAOYSA-N 452.561 3.622 30 40 JHEB aggregator COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1 4767141 CCEAPBNRUALIJI-ZKYUUJBMSA-N 475.969 3.921 30 40 JHEB CC1(C)CC(=O)c2sc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)nc2C1 8425939 CCLQCBLSIIPUCU-UHFFFAOYSA-N 465.560 3.651 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccco1 12574229 LINVAKODGXNRBJ-IBGZPJMESA-N 465.333 3.887 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(C)cc1 16805783 ZZCBNFDGWCGWMC-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20149969 UCRWNYSNMOJXQY-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1 26965026 SWVYDZNPTNZZNR-FNLSEGDXSA-N 491.354 3.750 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 33601511 MDCQOJMAMZWAEF-CJLVFECKSA-N 479.558 3.763 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 102170078 IEINFSPXWLBMMR-NPJIAGGLSA-N 478.589 3.865 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102560999 VEKFVGGPJNDSGI-AYWGPLOBSA-N 499.560 3.815 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102925393 YUQWSSNVUYHDAN-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C 102932531 CBSTZQBNJTVPMB-NXLSWJSLSA-N 482.577 3.871 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 225498391 HFONFKBAMVCWST-SFHVURJKSA-N 488.616 3.720 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 408720102 XKYDXZFPHXPMEC-YCIYHOANSA-N 458.857 3.998 30 40 JHEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br 409232712 BMQZSTCMUTTZMM-SFQUDFHCSA-N 486.322 3.554 30 40 JHEB N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1 409345841 MJPWLLCDRUWFAM-CXUHLZMHSA-N 489.294 3.838 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)c([N+](=O)[O-])c1 409406042 JIKSQTXPHZNVSF-LATRNWQMSA-N 451.866 3.968 30 40 JHEB CCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F 2050099 KOUPUFXSSNHEHI-NRFANRHFSA-N 481.496 3.927 30 40 JHEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1 2254144 XIBFWLKTOLQUCD-WKULSOCRSA-N 495.499 3.896 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8899103 LUIBOIMLDRLYMC-NXLSWJSLSA-N 464.562 3.619 30 40 JHEB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccccc2)ccc1OCC#N 8994535 TZDIGRIEKDVVOB-ATIYNZHBSA-N 453.454 3.679 30 40 JHEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 9068703 ATOACSSNSMLXCB-MRXNPFEDSA-N 452.404 3.742 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)c1 9241479 AMDWLRGHOYJRJX-MRJHHRETSA-N 458.942 3.731 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 11131842 RMWIOQZRWAKLGK-UHFFFAOYSA-N 459.593 3.547 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C 12273846 NZJFRGBIDRWXGK-QCKPYFJXSA-N 451.551 3.658 30 40 JHEB Cc1cccc(-n2c(N/N=C3/C(=O)Nc4cc5c(cc43)OCCCO5)nc3ccccc3c2=O)c1C 19333946 SYLGDLHGODQXIT-UHFFFAOYSA-N 481.512 3.932 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1 27663839 BMHURLSROJYEGV-OAQYLSRUSA-N 450.491 3.590 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 32505122 XQCFIOULPOTITP-PLVXAOEYSA-N 484.521 3.558 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32505885 LDTJGRAJWPJEJN-RPPHORKFSA-N 495.022 3.510 30 40 JHEB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)cc2C1=O 49632630 FSASEMIFHCJELJ-RUZDIDTESA-N 482.515 3.957 30 40 JHEB O=C(O)CCSC1=C/C(=N/S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C1=O 103693008 LSDHWPCKFATJKO-QNGOZBTKSA-N 480.907 3.714 30 40 JHEB C#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC(=O)CC)c3)ncc2F)cc1 115724111 IGLNXKVGKIFNBQ-UHFFFAOYSA-N 483.525 3.638 30 40 JHEB C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O 408900743 UJRYEEZDNQYRCL-BOPFTXTBSA-N 471.307 3.997 30 40 JHEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C=O)C[C@@H]3O[C@@H]1CCC[C@@H](C)O1 613836161 BZLFLVXUIJQJQK-XLQHLMKVSA-N 466.486 3.616 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 1424293 ZXTHEULJPWVCSJ-XPGWFJOJSA-N 455.507 3.821 30 40 JHEB Cc1nnc(N/N=C(/C(=O)[C@@H](C#N)c2ccc(Cl)cc2)[C@@H](C#N)c2ccc(Cl)cc2)n1N 8653122 UMISVUAVIQYMBX-QVJDVLCZSA-N 467.320 3.559 30 40 JHEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9010219 FUUSMCRDRGJETA-HXUWFJFHSA-N 483.433 3.726 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 9041162 DASJNMYNMDYRMG-IBGZPJMESA-N 452.536 3.634 30 40 JHEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 9233291 FBZXTCSDQCEXNH-YOXMEHSTSA-N 483.659 3.767 30 40 JHEB COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1OC 12421164 HCAZQQDMCRKWHH-UHFFFAOYSA-N 482.562 3.670 30 40 JHEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1 15162321 WFSGSUUPXGZLMM-FSJBWODESA-N 472.868 3.599 30 40 JHEB C=CCn1c(O)c([C@@H](c2ccc(C)cc2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(O)nc1=S 18191851 XBPQJPPNVVVWTO-AWEZNQCLSA-N 470.576 3.809 30 40 JHEB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1cnn(Cc2c(F)c(F)c(F)c(F)c2F)c1 95541112 ZPLWACWLUQWXNO-UHFFFAOYSA-N 479.331 3.970 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 97966994 CCQCHSLNPQPGDV-QFIPXVFZSA-N 459.481 3.647 30 40 JHEB O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21 100393480 JLNZNZMKGBPMOQ-SBHAEUEKSA-N 469.884 3.518 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)c(OC)c1 102741411 UURQCDZHSZVKDC-LFVOPCPISA-N 451.504 3.798 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 107881073 JAWQTLADFWDXAS-UFFVCSGVSA-N 457.312 3.827 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)cc1 408573486 SZIZLMUQDFSVOQ-QCFZNSIKSA-N 454.486 3.705 30 40 JHEB C#CCOc1c(I)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC 408929472 JYPLAFAJERJGHW-AXMBFVIUSA-N 470.332 3.624 30 40 JHEB COc1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409013733 NVPGHQVXMBROPR-KJPHFPIUSA-N 470.503 3.788 30 40 JHEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409341297 AXHZRQVZJLSWLK-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB CCOC(=O)c1sc(N/N=C2\C=C3CCCN4CCCC(=C34)C2=O)c(C(=O)OCC)c1C 937104 QSMSRCLWTGZSCT-LFVJCYFKSA-N 457.552 3.831 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1 3347541 SJIXQVICCUATPC-KRWDZBQOSA-N 490.607 3.710 30 40 JHEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 8827236 BLAURPVBZLRXFG-JOCHJYFZSA-N 473.441 3.540 30 40 JHEB O=[N+]([O-])c1ccccc1/C=C/C=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9096864 PLDREAXQOUQVHA-GNGZINHCSA-N 470.551 3.632 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9422618 GIYIVKFUKDKPBD-OMSYMFARSA-N 488.631 3.718 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O 12481185 WAIFYWZCNOXCQG-UHFFFAOYSA-N 460.317 3.876 30 40 JHEB CCOC(=O)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1 15938282 APCTVGNZYXWDIB-IWVQSBAOSA-N 483.521 3.660 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20057847 HCFXAUFAYFOFGO-QFIPXVFZSA-N 468.550 3.633 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32639141 WFMNYXGAZKHWCX-XWFMMPOZSA-N 489.377 3.813 30 40 JHEB COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1Br 33497978 GSHZOMXOGSVUTH-CBVHTYNASA-N 475.368 3.716 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 35384524 CUBSSODNILCGCL-KRWDZBQOSA-N 495.605 3.632 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101055915 RMJHQIYTIIHQQV-YKVUNADCSA-N 459.431 3.713 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 101307340 BDEWBGHUIKSODB-RQIDFLJBSA-N 457.017 3.920 30 40 JHEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1 408721630 VSDTYHSYICWGPW-GATIEOLUSA-N 488.439 3.970 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc2ncccc2c1 408742754 SOOFOHJCAMYRFT-BRUSPLQXSA-N 453.321 3.764 30 40 JHEB C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 408800227 NZRABZYDIALHQN-LFVJCYFKSA-N 482.492 3.953 30 40 JHEB CCOc1cccc(/N=C\c2cc(I)c(OCC(=O)O)c(OC)c2)c1 408904917 QJDOOPHIIGWQJX-JMIUGGIZSA-N 455.248 3.913 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1ccccc1 409410611 YLZRFUNOEWKVSF-IVODXROASA-N 456.498 3.845 30 40 JHEB O=C(C[C@@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccc(Br)cc1 1247955 CPACHDFYLRBMJH-HPMPDSITSA-N 470.352 3.881 30 40 JHEB O=C1/C(=N\S(=O)(=O)c2cccs2)C(N2CCN(c3ccc(F)cc3)CC2)=C(O)c2ccccc21 6142888 TUVKKPXHOPUGPG-QLYXXIJNSA-N 497.573 3.962 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 8837980 LEDBYXHVJKCVLB-DEOSSOPVSA-N 480.536 3.691 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 9192998 UTCNDRZYWRCUON-XMMPIXPASA-N 479.577 3.561 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2OC)cc1F 13734017 ROVYNRFUOUPEKP-SFHVURJKSA-N 455.467 3.786 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nccs2)cc1 16750940 GEMMJIANAHHFLN-OAHLLOKOSA-N 455.517 3.786 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(OC)cc2OC)cc1OC 18198462 BCTAEWVUZULHHE-ODCWNRFASA-N 492.532 3.737 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20265524 PRFFSTDZPHVAPA-DEOSSOPVSA-N 482.552 3.915 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101055912 RMJHQIYTIIHQQV-FCBCFTQRSA-N 459.431 3.713 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102708891 YDXZLAPXVOGQQN-NXLSWJSLSA-N 482.577 3.864 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 102883376 XPNKGINVNPBNGN-UGYXAWDVSA-N 457.910 3.958 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl 222309546 IIFVFNBDUIKLQB-ZTQLMEODSA-N 450.878 3.774 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccccc1I 408742152 PRHNMCROJOLASY-AHURVMIPSA-N 483.718 3.711 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1OC 9341371 AMGFLMCBUQSWFO-KIBLKLHPSA-N 463.523 3.709 30 40 JHEB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 12729071 AQCWNDIQNLDGAJ-JXFKEZNVSA-N 475.574 3.754 30 40 JHEB COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1OC(C)C 13097003 PTPGEZDCJIERCF-ZRDIBKRKSA-N 457.552 3.605 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1cccs1 13843593 CHUBZJSHZSFBHS-DLFJBECYSA-N 469.997 3.605 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 20358164 NICLXVNWOAIHCJ-BVZFJXPGSA-N 477.605 3.996 30 40 JHEB CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 20466456 PNBBJBKFHLQMMA-XPLLTLKCSA-N 453.627 3.984 30 40 JHEB biogenic,in-vitro Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)c(C)n2n1 23329112 MWASWGTZQQJJOC-UHFFFAOYSA-N 488.548 3.700 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1O 24192951 GUIYTWDMXGDFCQ-QFIPXVFZSA-N 450.491 3.677 30 40 JHEB Cc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1 59514416 LOQRBYLVXAQIQN-NLRVBDNBSA-N 460.586 3.552 30 40 JHEB CCCCCCCN1C(=O)/C(=C/c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S 95927179 ZXIBUXODVIEUID-LGMDPLHJSA-N 460.625 3.579 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 223916557 FHSSLHSSFDXGRW-UHFFFAOYSA-N 464.569 3.789 30 40 JHEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)cc1 408591887 VVZCUODHVKMIHG-IYFDCVLPSA-N 457.530 3.658 30 40 JHEB CCOC(=O)c1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc2c1CCCC2 408739918 GNPVWUQYINSRKD-AQXNZCSYSA-N 455.561 3.570 30 40 JHEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC 409288474 AHMUYSQGFCWQFB-CYBMUJFWSA-N 488.338 3.689 30 40 JHEB C#CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409304727 KRDVBSXNAPDPSH-UHFFFAOYSA-N 470.323 3.633 30 40 JHEB O=C(O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531383813 BRKSJBBLHNVDLG-BRJLIKDPSA-N 478.848 3.971 30 40 JHEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)n1c(s/c(=C\c3cccc([N+](=O)[O-])c3)c1=O)=N2 3167022 ASCBZWIVMZHLFX-JAORQVBISA-N 465.918 3.530 30 40 JHEB COc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1 4093230 WOJRATVIFYWXPQ-UHFFFAOYSA-N 478.574 3.573 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 8892625 YWGIFRKWWNHPPL-VWLOTQADSA-N 494.588 3.783 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O 9272724 CODRWCXAACUMAN-JOCHJYFZSA-N 455.507 3.723 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9301948 DXXZXWINFQMYBQ-HOGKFDNTSA-N 454.954 3.792 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)nnc12 9956314 YUMVAVSMJCZBLW-ZDUSSCGKSA-N 464.576 3.998 30 40 JHEB O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12604255 BWPWZXOBEPHGCB-XAYXJRQQSA-N 495.992 3.912 30 40 JHEB N#C[C@H](Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 12922401 PZMXCJJQNNBJKH-FQEVSTJZSA-N 490.610 3.514 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1 13733634 SWFVFLMYHSXXPX-NRFANRHFSA-N 453.445 3.839 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20086037 RBMYSIYUXWXLAY-MYYSRTQBSA-N 492.532 3.737 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20227681 YZCRSTHWDHEASP-DEOSSOPVSA-N 464.562 3.776 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507700 LBUOQLISISTMNV-PFXHXHRVSA-N 464.996 3.501 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 102516243 ACEGQXNHYKZKPU-IUKMQXEJSA-N 494.588 3.581 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102531687 PSRJEXFZVREBMF-HOGKFDNTSA-N 467.522 3.755 30 40 JHEB Cc1ccc(-n2c(=O)/c(=C\c3ccc(Cl)cc3Cl)s/c2=C(\C#N)C(=O)N2CCCC2)c(C)c1 102963995 RHQLKNCJFLVXNZ-RKPOSHQWSA-N 498.435 3.948 30 40 JHEB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(C(C)C)c4c3N)CC2)cc1 215758291 SEUWFRISLNBTNR-UHFFFAOYSA-N 462.579 3.621 30 40 JHEB C#CCOc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409292755 VDXFSWLSGZOSPB-UHFFFAOYSA-N 453.340 3.682 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2361220 OIHPVNFMAHFSCL-XODNFHPESA-N 484.541 3.827 30 40 JHEB O=S(=O)(N[C@H](Cc1ccccc1)/C(O)=N/Cc1cccnc1)c1ccc(Br)cc1 6328275 WSRTUZWVTSWZAX-HXUWFJFHSA-N 474.380 3.890 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1 16047688 LOTWGZSAWUQMAI-UHFFFAOYSA-N 473.576 3.929 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 17180459 UABPUWLBKIGPGL-QHCPKHFHSA-N 498.576 3.559 30 40 JHEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc4c(c3)OCO4)NCC)C2=O)cc1 18145459 SYOAZPZWFPHCCO-FQEVSTJZSA-N 455.536 3.866 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1OC 20308982 ZPANSVMHLQDLBA-JOCHJYFZSA-N 488.968 3.983 30 40 JHEB COc1c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc2c(c1OC)OCO2 96335794 NGCPZDMAHSVWEQ-GOSISDBHSA-N 480.498 3.668 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310427 VQNIFMCYTBOZFO-DGACYOFESA-N 474.604 3.546 30 40 JHEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 102721170 JRNIOCGMLITFKD-ZHHPLPSFSA-N 450.535 3.565 30 40 JHEB CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118918780 LTZTXAMQQZBEQH-NLVGOHPSSA-N 460.615 3.908 30 40 JHEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCC(=O)OC 408930686 ARKASOKWDVXGTC-ZVHZXABRSA-N 477.355 3.987 30 40 JHEB CC1=C(C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 989363 DGMSCRDOTRSYPP-NDEPHWFRSA-N 466.493 3.977 30 40 JHEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1 2449660 WKQREJMJODVCKU-QSFUWUNISA-N 481.577 3.748 30 40 JHEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 8779205 QCVYIQYSWYIUTQ-DEOSSOPVSA-N 482.552 3.914 30 40 JHEB C=CCNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cccc3ccccc23)c(OC)c1 9234751 UVJHRKNEPAQPME-BUVRLJJBSA-N 455.561 3.600 30 40 JHEB COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1OCC#N 15387228 SCSBPILNEPCMRB-WEVVVXLNSA-N 475.954 3.687 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1 20133088 PXRLGUQWYXIYSG-QFIPXVFZSA-N 467.566 3.728 30 40 JHEB C=CCn1c(-c2ccc(F)cc2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S 23408874 QMHJXSWATKSOSJ-UHFFFAOYSA-N 487.626 3.679 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@H]21 32504923 QOXDREMOAUWDGX-PPFPCCQSSA-N 464.996 3.501 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)cc1 32505140 HQZKQQHAUAXYIF-QVYPKILJSA-N 485.414 3.846 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)c1 32507288 CYBWPTLFDYMBCG-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100875779 AAUJSAARSQISMS-BZZOAKBMSA-N 463.540 3.517 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)s1 224394271 LDEOOLXZKKZIEV-UHFFFAOYSA-N 460.606 3.959 30 40 JHEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OS(=O)(=O)c1ccccc1 408890491 UPUMOERPRHWJNA-FYJGNVAPSA-N 472.435 3.725 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O 409052171 IOGWDCYAMNQXTR-NVMNQCDNSA-N 487.917 3.939 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1 409356669 GYHVYGPVZJTOOR-UHFFFAOYSA-N 467.825 3.742 30 40 JHEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 1531384702 LUXDZCQLYSBJNC-WJGWSCHNSA-N 473.485 3.815 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2805692 CGUHWNAREWAALB-AOMKIAJQSA-N 452.463 3.739 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1 3430768 CTSGJAFIUWQENZ-UHFFFAOYSA-N 482.480 3.522 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(Cl)c1 4762461 NXQNRSPFHZPXSQ-YFZFPPMRSA-N 475.969 3.921 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 8872872 UPDGQALTGJFWFP-OEAKJJBVSA-N 468.359 3.969 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9046779 CQEJMCWKJAYGGM-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB CC1(C)Cc2c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc(N3CCNCC3)c2CO1 9049284 RSVMBHSGTAGSPC-UHFFFAOYSA-N 472.014 3.598 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c1 9241581 NZRIRSVENSEXIA-QHCPKHFHSA-N 468.550 3.551 30 40 JHEB biogenic COc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 9729152 XGMLDKQHQDNONU-UHFFFAOYSA-N 473.562 3.740 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)CCn2cnc3c(C)cccc3c2=O)n(-c2ccccc2)c1C 10913158 PWICIOGWEARWRZ-UHFFFAOYSA-N 483.528 3.556 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1C 12463043 HMGCNXMRZAIPFU-DQLDELGASA-N 451.544 3.990 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 12601802 YAXBRVAPJQULHJ-RUZDIDTESA-N 478.589 3.867 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 16806218 WZRKAUJHNGBNBF-JOCHJYFZSA-N 483.521 3.532 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1C 17124039 GVEBNVKQAXLZNS-QHCPKHFHSA-N 460.486 3.891 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1OC 20233326 PBCYQSWNLSWJBQ-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32503990 OXRVELABMYYYFM-OLRZEJHZSA-N 469.415 3.833 30 40 JHEB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c1 59265091 ZTSXGVAKMSYNOG-UHFFFAOYSA-N 453.486 3.792 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2cc(OC)c3c(c2)OCCO3)cc1 62621083 ZZYAAOLSSGDOGV-OAQYLSRUSA-N 479.485 3.522 30 40 JHEB CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 100098821 MSLPTWBERXMJAS-SFDQUVJBSA-N 486.550 3.969 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C 102533744 UUCZQUZUSSMQIZ-BUANBSPESA-N 490.560 3.825 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 102891962 JAYUAHFTKONRGQ-MOBKVPTQSA-N 454.523 3.513 30 40 JHEB O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)ccc1Cl 408721341 PIRYHJSEEOQNGA-FSJBWODESA-N 472.868 3.599 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 409133409 UANALAGKPUTLQC-NRFANRHFSA-N 453.466 3.878 30 40 JHEB Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)cc1 409406139 PZQSTUHPNSYDAD-BSWISCRUSA-N 463.921 3.807 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 8838147 ZGRNGYXOGJNVNU-DEOSSOPVSA-N 464.562 3.776 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl 12468601 AKCHYOKGARVCPQ-FQEVSTJZSA-N 474.941 3.506 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2Cl)cc1OC 18198974 VHBYNTIBSVBZTO-ASSNKEHSSA-N 451.914 3.947 30 40 JHEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 21554825 FKILLVYORTUWSJ-UHFFFAOYSA-N 480.634 3.698 30 40 JHEB CCOC(=O)c1cnn(-c2ccc(NC(=O)COc3ccccc3C#N)cc2)c1C(F)(F)F 24646507 DQFZVTVIYCLLMI-UHFFFAOYSA-N 458.396 3.957 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1 102625057 ROWHJGLKSLBQEZ-ZHHPLPSFSA-N 470.541 3.995 30 40 JHEB COC(=O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl 408740613 HLCJIOSEGNGAIU-DKNGMTOASA-N 450.303 3.546 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O 409148289 YDQZKUAKOOINBP-LDADJPATSA-N 470.323 3.854 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(OC)c1 409307041 RQLFSHZVMMTRSA-UHFFFAOYSA-N 471.311 3.523 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409358041 JVLYOQAUTWGFHQ-UHFFFAOYSA-N 468.535 3.789 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3ccc4c(c3)OCO4)C[C@H]1C)C2=O 604403960 GAGXQROOJHHTEM-YYUOZPCZSA-N 471.893 3.682 30 40 JHEB biogenic COC(=O)C[C@H](c1ccc(Oc2ncccc2C#N)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419474 AUCLEAWROVKOQQ-JOCHJYFZSA-N 499.527 3.582 30 40 JHEB C[C@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531384608 IZHRGWWZYWCUIS-CAUYNWHBSA-N 458.430 3.706 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1 639204 NPKNPFBTDRDBPJ-INIZCTEOSA-N 466.328 3.711 30 40 JHEB COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n21 8425862 XCPRMXDOFKHCJC-BLJGQIRFSA-N 470.550 3.692 30 40 JHEB CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O 8613586 PGEBDNWNDQCZFU-UHFFFAOYSA-N 491.521 3.663 30 40 JHEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 8789116 XHRJCMVVIQIIGO-YGZHYJPASA-N 466.574 3.646 30 40 JHEB biogenic,in-vitro COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1C 8836058 NJESKSAUCBMFHW-HXUWFJFHSA-N 473.957 3.602 30 40 JHEB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 9467043 SCHSNAWCCGBHJE-UHFFFAOYSA-N 477.550 3.641 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556843 FYRUEFBCWFBBAX-MHZLTWQESA-N 478.545 3.611 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 12391614 WZXCCBSYRXOXJX-YEJXKQKISA-N 464.478 3.781 30 40 JHEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 17112471 CKFZEIFFVYWZAR-VWLOTQADSA-N 493.604 3.725 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1 20561187 UTJUYUKLDGXRQS-NQKDMWHGSA-N 481.570 3.983 30 40 JHEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCN(C(=O)OCC)CC4)cc3)c(=O)c2c1 20732825 XVMTTZFHUXFXIP-UHFFFAOYSA-N 490.560 3.563 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCN(C/C(O)=N/c3nnc(-c4ccccc4C)s3)CC2)cc1C 21704614 WMNQILURMXKJFQ-UHFFFAOYSA-N 485.635 3.725 30 40 JHEB Cc1ccc(-c2nnc(/N=C(\O)CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)s2)cc1 21704772 FIZADRGXQYXJJK-UHFFFAOYSA-N 485.635 3.725 30 40 JHEB C=CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22256374 VJJPYEMMYPVEDD-GOSISDBHSA-N 486.619 3.722 30 40 JHEB CC(C)(C)C(=O)[C@H]1[C@@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N12 33821889 ACFOUEMSIKFSGZ-QDUXBBHCSA-N 451.530 3.608 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SCCC#N)CC2)cc1 95953554 FWVNAKWRPLJJLB-UHFFFAOYSA-N 459.593 3.740 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973317 SGZIJACYGZWCSE-OFLRGPKASA-N 487.987 3.744 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 102880885 HKECDCKZXVMLMJ-MOBKVPTQSA-N 464.953 3.817 30 40 JHEB NC(=S)N/N=C1\CN(c2ccc(Cl)c(Cl)c2)CC(=O)[C@H]1c1nc2ccccc2s1 104278157 RLTDGXKUQSPXLB-ZZQPOVDQSA-N 464.403 3.965 30 40 JHEB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 408757281 XWVHLSLNATZWQV-UDWIEESQSA-N 487.406 3.625 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1 8442699 XGROXRXBLIVTSP-OVCLIPMQSA-N 471.604 3.584 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 8845704 NMUUUVZKZNZJPB-JEOXALJRSA-N 478.486 3.861 30 40 JHEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)c1 8848080 HVKFRDPDIVIOLM-UHFFFAOYSA-N 455.503 3.517 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC 9184928 SMWHYNUHXVFPIR-MOBKVPTQSA-N 456.514 3.606 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1cccc(C)c1 9504552 QIAOIBYVZWCEBU-UHFFFAOYSA-N 463.607 3.889 30 40 JHEB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1sccc1C#N 9782527 WNVBDTQFZFVESM-AWEZNQCLSA-N 450.611 3.699 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 13688288 AXXTXFPIZCXIHR-CILNGMPWSA-N 451.426 3.994 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1 100213204 PJWCAOPTSGIQSV-APPAOHSRSA-N 455.536 3.852 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O 118918915 HZWGULSLCDETLM-UMCNEUHASA-N 493.666 3.789 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409174898 VLKWKDBREILDAQ-RGVLZGJSSA-N 452.488 3.745 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OC 409192680 FBOQOKVUEHAILN-XSFVSMFZSA-N 492.528 3.557 30 40 JHEB CC[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409409529 WCHDQIQBTOKJOK-XJSUSFSXSA-N 462.300 3.676 30 40 JHEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1 2429560 FJJFELUKXNWMNC-ZMOGYAJESA-N 463.544 3.952 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc(Br)c1 8818316 MVIRPLGOHIWZDI-LFVOPCPISA-N 458.356 3.608 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(CC)CC)cc1 9008437 ZUQKQYUGGOHIBH-YDJIHCHBSA-N 457.596 3.922 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9339991 FNQCIXBANKBJDX-AYWGPLOBSA-N 464.518 3.823 30 40 JHEB COc1cc(C2=NO[C@](CC(=O)O)(C(=O)Nc3cccc(Cl)c3C)C2)ccc1OCC#N 15972454 XIMUMLHQCWEPJD-JOCHJYFZSA-N 457.870 3.536 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20263481 XDVOVAWFVJOSNS-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB CCOC(=O)Cc1csc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)n1 27024023 DBYGZGVWEWBTSH-HXUWFJFHSA-N 493.497 3.940 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 36037546 NTZSCVBZMHMKHB-YSGRDPCXSA-N 455.507 3.821 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310490 BGLPAQHJFGMXPW-VFVLKVLPSA-N 476.595 3.849 30 40 JHEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(Br)cc4)c(=O)n32)cc1 408730645 SSQQSXWVUZFOSB-PRWBYUBPSA-N 483.387 3.595 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S 408903304 QLTMFQBARMVNNB-CXUHLZMHSA-N 460.914 3.879 30 40 JHEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)cc1 1279705 BLXHABAOSYAEFR-VULFUBBASA-N 473.514 3.596 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1 8826991 CLGSLHAWAIAXBS-QFIPXVFZSA-N 494.979 3.515 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1OC 8996258 VUVMZDLWZWOJCL-OAQYLSRUSA-N 480.473 3.800 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1 9127190 IELCQLYGCLNSEM-IBGZPJMESA-N 484.622 3.985 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556844 FYRUEFBCWFBBAX-HHHXNRCGSA-N 478.545 3.611 30 40 JHEB Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC(=O)CC3=CC=CCC3)cc1)C1=C(N2)c2ccccc2C1=O 9849970 IKTARLRFPVMYFA-JOCHJYFZSA-N 493.519 3.811 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC 19972604 BAVNYGPDLXUPOJ-HSZRJFAPSA-N 482.577 3.941 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 95483875 XKVWKCJYFALKEM-QFIPXVFZSA-N 479.920 3.976 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 101100191 UMSQUZRIWCFYKU-JBCNATCCSA-N 485.378 3.511 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102884503 JYKBJCJUFBBNPU-SBXHHDGASA-N 482.577 3.809 30 40 JHEB O=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@@]3(Cl)C(Cl)=C(Cl)[C@](Cl)(C3(O)O)[C@]12Cl 104262491 YYBHXXWZEXYZIP-XAVMHZPKSA-N 453.747 3.566 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702464 DRFDGIBCOVKMOO-NRFANRHFSA-N 482.489 3.775 30 40 JHEB CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409274439 CZIATVSCNGONJA-UHFFFAOYSA-N 475.299 3.919 30 40 JHEB O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1 409362894 SYGYVPHNVVPTME-UHFFFAOYSA-N 493.863 3.563 30 40 JHEB CCOC(=O)COc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385308 VTEPLNNAKIXTCU-OGLMXYFKSA-N 470.529 3.954 30 40 JHEB CCOC(=O)c1sc(/N=C/c2ccc3c(c2)OCCOCCOCCO3)c(C(=O)OCC)c1C 1054101 BONUNZPZFGRWAF-MFKUBSTISA-N 491.562 3.965 30 40 JHEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 2251734 BVZDTJNOBOANGM-MUFRIFMGSA-N 479.500 3.930 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9008165 KSGMPZXOJDVNCW-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 9139119 YZMTYLYFNUMKFB-CIAFOILYSA-N 473.338 3.759 30 40 JHEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9222569 OYAGWMOUMIBEKH-ZEQKJWHPSA-N 472.932 3.884 30 40 JHEB CCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1 12311543 VJEWRLPWGPQTGG-KGENOOAVSA-N 450.517 3.566 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2CC)cc1 12412079 SLVRSZDDCWGQQL-AIUXHPFZSA-N 469.519 3.542 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C)o1 13127235 KLULFDBANSLZCA-JOCHJYFZSA-N 450.539 3.854 30 40 JHEB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1sccc1C#N 16715839 YTMHOIGJSCDDEP-ZDUSSCGKSA-N 481.983 3.632 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 18890432 QTXPIAAGDONECC-UHFFFAOYSA-N 497.038 3.788 30 40 JHEB Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)C(=O)C2)cc1 100424843 QEDQDFVRCNMASO-UHFFFAOYSA-N 494.636 3.638 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319112 XQCIHKIDXMLYQT-QPBJCBRQSA-N 457.621 3.756 30 40 JHEB CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101388212 WYFGGVSUGAVBJA-OUJBWJOFSA-N 498.367 3.542 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O 118918754 WJZAIXAIFJQAJF-PHELPCDKSA-N 479.664 3.511 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccccc1I 408742154 PRHNMCROJOLASY-IDTCLIEOSA-N 483.718 3.711 30 40 JHEB COc1cccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 2032946145 GEMODPPJYICMKM-NRFANRHFSA-N 495.582 3.917 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8892652 SSBJLWFZEKARQR-XMMPIXPASA-N 482.552 3.915 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(C(=O)OC)cc1 8900318 YVEMTHNLQHWHRK-ZHHPLPSFSA-N 480.561 3.635 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(CC)CC)cc1 9071136 AADXJUVTEQXXLD-COUQNMRISA-N 497.592 3.580 30 40 JHEB O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 9403191 HYLYKNQNSXAUKV-UHFFFAOYSA-N 497.495 3.752 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1Cl 9664782 QDLRJUVFHLAGGV-UHFFFAOYSA-N 475.954 3.572 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20266632 GGVFIGADMGFTJQ-XDHUDOTRSA-N 464.562 3.939 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1 27987994 MATQUGSBZCLTCH-HHHXNRCGSA-N 478.545 3.611 30 40 JHEB CCOc1ccc(S(=O)(=O)/N=C(\O)CCC(=O)c2ccc3c(c2)OCCO3)cc1OCC 40129868 QNDQRMXAZYRQHJ-UHFFFAOYSA-N 463.508 3.564 30 40 JHEB COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@H]6C[C@H]54)cc1 43741716 QELIINZXEUUVJI-PSZSTNJJSA-N 467.569 3.852 30 40 JHEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1 65566360 AOAJULLYSNIJNF-UHFFFAOYSA-N 497.038 3.671 30 40 JHEB CCCCCCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21 100896429 WGMKMNFIACKNMC-UHFFFAOYSA-N 458.566 3.814 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C(=O)NC1=S 408901654 AATPOQHRENNDIS-CXUHLZMHSA-N 460.914 3.879 30 40 JHEB C#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC 408911026 MOARBEFIEAXALK-ODLFYWEKSA-N 451.220 3.666 30 40 JHEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)ccc1OCC#N 408986673 CUAYAPSTECDTDU-ODLFYWEKSA-N 454.464 3.796 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 409354408 DZCPRQRQRGFIGQ-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)O 1531347052 LDJAUBSDVYJVAC-FSJBWODESA-N 458.312 3.847 30 40 JHEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)NCC2 9129268 PDDMADQGRQNHCA-XLNRJJMWSA-N 470.591 3.638 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(CC)cc1 10001205 MVOOKKQZOSEPJQ-UHFFFAOYSA-N 495.605 3.705 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 12570110 WWHWRGITKFJAFH-UHFFFAOYSA-N 459.572 3.689 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 20231498 KWSKOKKHZGMNOR-QFIPXVFZSA-N 488.968 3.896 30 40 JHEB O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 20762431 AEKRMEWPRQCBDC-BUJJAYFHSA-N 458.489 3.929 30 40 JHEB biogenic C=CCn1c(Cc2csc(NC(=O)CCCNC(=O)c3ccc(F)cc3F)n2)n[nH]c1=S 23041931 HABQYWKDXOKDPA-UHFFFAOYSA-N 478.550 3.601 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313106 SCHHRGAJPZTFIY-GGKZWNHUSA-N 493.448 3.910 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314670 MYHJDVYWRSVJKO-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102537603 YEYQNJBYFBZICC-ZHHPLPSFSA-N 461.518 3.802 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 224486244 JIYVIIZSSJLPAL-LBPRGKRZSA-N 477.033 3.662 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1C#N 408571055 NCOQQHMHGFYYCJ-LCCOKPKOSA-N 454.486 3.705 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1 408850703 CRKZBJGLLZHAHL-FVIVVMBBSA-N 474.582 3.672 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(OCC(=O)O)c3)C[C@H]1C)C2=O 524730860 ZYJBVGLMYZMFFO-YYUOZPCZSA-N 487.892 3.739 30 40 JHEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1Cl 9067627 DXNQFOQRFYHXQS-NRFANRHFSA-N 458.942 3.887 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 9110497 LOCRGLFLEYZWRZ-XMMPIXPASA-N 498.551 3.532 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1 9235074 MBYMGJSKHDLMDW-NHFXJNLRSA-N 473.367 3.831 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl 9308697 UGPCLZOFQJIVRJ-FQEVSTJZSA-N 452.898 3.609 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 9462877 AKMCMWOQVVXWBU-JOCHJYFZSA-N 465.506 3.942 30 40 JHEB C#CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13567249 WEGQFCGHNFLDFU-IVCQMTBJSA-N 457.530 3.955 30 40 JHEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(COc4ccccn4)c3)cnc12 13749660 NQAJEWIVPZXMNF-XODNFHPESA-N 455.474 3.751 30 40 JHEB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccccc3Sc3ccccc3C#N)C2=O)cc1 14118788 LRDZWTMCQCGVPJ-VWLOTQADSA-N 472.526 3.830 30 40 JHEB Cc1ccccc1/N=C(O)/C(C#N)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 16779044 VJNHXAMXDXRAPG-UDHMRXHWSA-N 482.521 3.907 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2OC)cc1OC 18198081 SGPLOIKDBJFIDX-NPMXOYFQSA-N 462.506 3.728 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20262849 KDHQCTSFYFOCGZ-HSZRJFAPSA-N 468.525 3.525 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cccc(OC[C@H]2CCCO2)c1 22612804 UUVGPVRHAGJRQW-OAQYLSRUSA-N 471.579 3.748 30 40 JHEB O=C(COc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 27258564 ONHVIQCMPGDABH-UHFFFAOYSA-N 469.485 3.974 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F 33716258 SQPAFRCXFZAIAD-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 84373615 GUKVDRNFCFQKDJ-XUMUCCENSA-N 466.306 3.825 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 101313208 PAJFAYXEYLFNMF-KUOYXJDGSA-N 459.431 3.713 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 102928110 HLZDMGNPZOPVCU-HOGKFDNTSA-N 464.953 3.817 30 40 JHEB CCN(/N=C1/C[C@H]2C=CCN(C2)C(=O)Cc2c1[nH]c1ccccc21)S(=O)(=O)c1ccc(C)cc1 103949025 SHXWWHSGFHUFOE-JALILWDOSA-N 476.602 3.852 30 40 JHEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1 208183918 OFKLOSRBXXSPGL-VQTJNVASSA-N 474.557 3.797 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@H](C)C2)n1 260723344 XUBYLMUJTYVMOU-IBGZPJMESA-N 451.644 3.512 30 40 JHEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cccc(Br)c4)c(=O)n32)cc1 408731245 ZGPSAKZHMCZSFX-PRWBYUBPSA-N 483.387 3.595 30 40 JHEB COC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408791042 SQVZKJRPIYAVFA-FQEVSTJZSA-N 453.878 3.633 30 40 JHEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc([N+](=O)[O-])c1O 408931643 OKQGFCPBIVGTKW-DZHOKGPDSA-N 457.464 3.940 30 40 JHEB CCOC(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1 408976356 QTKOMPXHJAXECH-LGJNPRDNSA-N 487.451 3.622 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C1=O 409133025 QCVCTAMTRBOMBE-NTEUORMPSA-N 456.280 3.556 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409403602 IMTJDVMGROJDHV-WWLNLUSPSA-N 479.920 3.507 30 40 JHEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(C)nc3sccn23)c([N+](=O)[O-])c1 9090758 ACHKIWOCFRABIZ-CIAFOILYSA-N 486.535 3.868 30 40 JHEB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1 9223705 MKFHFJXRWGIWMG-JWQCQUIFSA-N 461.525 3.986 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 12658709 LVZNVGXDIBZHPV-XSNGDDQKSA-N 496.648 3.850 30 40 JHEB COc1ccc(C(=O)/C=C/c2cc(Br)c(OCC(=O)N(C)C)c(OC)c2)cc1OC 12794485 ALZLWKPBUHPVDL-SOFGYWHQSA-N 478.339 3.838 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1 13570420 ZIZKKXIZPUEVOS-HSZRJFAPSA-N 458.470 3.640 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1 13661329 QKZAEYUDNYPISY-WJHCFOETSA-N 483.546 3.630 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 16734273 RFCPGOUSCYFKOW-QFIPXVFZSA-N 483.521 3.532 30 40 JHEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12 18760865 MDSISWZRRDVSCN-HHHXNRCGSA-N 472.497 3.618 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 36638749 HOHCHHSNQVDYCF-DOWBCWJZSA-N 465.822 3.750 30 40 JHEB CCCCCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 100171765 VURLWRMYXBPEAP-LPYMAVHISA-N 461.364 3.602 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 102169269 ASJYINSBEJOXTD-NPJIAGGLSA-N 493.604 3.569 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102800000 HQELHNSASIJGFT-YDJIHCHBSA-N 481.530 3.889 30 40 JHEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409282512 HFVKSRBZXJNPOU-UHFFFAOYSA-N 468.469 3.565 30 40 JHEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1Cl 576483458 BFESJTHZNXBCSN-UHFFFAOYSA-N 465.915 3.952 30 40 JHEB Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2N2CCOCC2)c1 8720428 GUHNWTGAPIKNQD-UHFFFAOYSA-N 494.646 3.955 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 9191242 CDMVSLHURMQDLT-HXUWFJFHSA-N 479.514 3.799 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 9284102 XAPADRPMIRQBAU-UHFFFAOYSA-N 476.536 3.747 30 40 JHEB CC(C)Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 9328373 WPLRMKCFMHPQCN-UHFFFAOYSA-N 451.527 3.850 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 9357509 QTEBVIYJGKZROL-QFIPXVFZSA-N 475.453 3.616 30 40 JHEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1 9471028 AJYFDMFALTYRJQ-HSZRJFAPSA-N 467.518 3.861 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12 9926763 BHBMRZYTMGWGIJ-AREMUKBSSA-N 452.551 3.724 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C 17124130 UPIGAHDLUGCWCP-GOSISDBHSA-N 479.514 3.733 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20193361 UFAXPLDBXIUPJG-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105914 OXOMDBRMMPWIGM-CXUHLZMHSA-N 450.875 3.931 30 40 JHEB C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986329 NOQTZAKHJXGLLV-DEOSSOPVSA-N 480.542 3.855 30 40 JHEB CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 98023329 KJSSSVNDMZTHSM-QGZVFWFLSA-N 495.045 3.969 30 40 JHEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc([N+](=O)[O-])cc4OC)C3=O)n2)cc1 100527748 GSTWHMCARYMWJY-LYBHJNIJSA-N 466.479 3.926 30 40 JHEB Cc1ccc(CN(Cc2ccc(/C=N/NC(N)=S)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1 217038895 NVYKSJWAQAYEKG-WYMPLXKRSA-N 477.011 3.800 30 40 JHEB N#Cc1c(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]42)sc2c1CCCC2 247703649 BOGPDTNBBYAQKN-GDOWQCKZSA-N 488.525 3.581 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC#N)c(OC)c1 408790188 UVYCGNJXBXSTDD-IBGZPJMESA-N 450.878 3.992 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br 408937142 IGUWADWFGSHMFG-XNTDXEJSSA-N 472.251 3.589 30 40 JHEB COC(=O)c1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1Cl 408997160 LIPRPVWBBZPLQU-GATIEOLUSA-N 459.865 3.598 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409240446 PSRFMQGULHZYQF-DEDYPNTBSA-N 481.936 3.845 30 40 JHEB C[C@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409408192 WVEUPAGKVQWHQC-HNNXBMFYSA-N 458.430 3.706 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 3309524 MFIGLVAYLILQGA-UHFFFAOYSA-N 450.904 3.751 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)cc2)cc1 8722846 XVMGXLPSTFOPPV-UHFFFAOYSA-N 459.593 3.575 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1Cl 9090323 HDVCXXIDXCYGFS-JJKYIXSRSA-N 465.900 3.964 30 40 JHEB CCOC(=O)c1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1 9440695 APASMWJZMIXBDW-UHFFFAOYSA-N 467.275 3.585 30 40 JHEB CCn1c(SCC(=O)Nc2sccc2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755539 YWXNJKUAXAMTAH-UHFFFAOYSA-N 489.648 3.895 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11851632 NQBDLAVFJIYHEN-JJXNMMKVSA-N 469.947 3.517 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)c2C#N)C1 13141444 OUQIMXFJXUINCO-MYYSRTQBSA-N 450.564 3.626 30 40 JHEB COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13801865 OEQMOXBXERJHBB-JOCHJYFZSA-N 457.578 3.849 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 14009382 DCAWQWBKLHNXGL-WQRHYEAKSA-N 455.898 3.753 30 40 JHEB COc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 14671507 QYPDXBOUIUUIOI-UHFFFAOYSA-N 472.549 3.789 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F 14999217 WOXBQOWRYSWSFU-WQRHYEAKSA-N 473.457 3.635 30 40 JHEB Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063824 UUNDFLLDRYMGKL-UHFFFAOYSA-N 466.542 3.703 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OCC 20763353 IAJSLFSHVANKDO-FSJBWODESA-N 465.344 3.922 30 40 JHEB N#Cc1ccc(NC(=O)CN2CCN(Cc3ccc(Br)s3)CC2)cc1Cl 22790370 KMSNVDRXPZVCNB-UHFFFAOYSA-N 453.793 3.792 30 40 JHEB CCCOc1ccc(N2/C(=N\C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC 100937255 BENMSCMVRRTJDL-VAYKLRKYSA-N 454.614 3.666 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 100973013 WRBLOAGUXMLISH-QAYQYMSWSA-N 480.011 3.940 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 102874417 KCGVCUMDCCDLKP-ZHHPLPSFSA-N 462.525 3.693 30 40 JHEB NC(=S)N/N=C(\CCN1CCCC1)C[C@H](C1=C(O)C2=CCCC[C@@H]2OC1=O)c1ccccc1 104296035 ZKWYVCDYODDQID-NULVTVOTSA-N 468.623 3.683 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)O 217339397 HZWGULSLCDETLM-UGADATFLSA-N 493.666 3.789 30 40 JHEB biogenic C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Cl 408819872 YNHHFPPZXNVOOZ-SFQUDFHCSA-N 454.866 3.748 30 40 JHEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c2ccccc21 409384714 CVMDBYQBRLMVSK-ZNNOIUHJSA-N 460.559 3.910 30 40 JHEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409406805 ZAPCXKYIUUASCE-UHFFFAOYSA-N 468.513 3.547 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 2806124 UYSUSEWPZPDVEL-PDXHDDNESA-N 486.634 3.662 30 40 JHEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1C 4283271 VMDPAZZHRVIKEL-JBYIUTFZSA-N 450.564 3.899 30 40 JHEB 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](CS)C(=O)O 8964723 RMDHGXDQIQAJFN-ADRJBNASSA-N 491.650 3.710 30 40 JHEB biogenic CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9065127 RCTXZKUYXJXADD-WOOAAIBNSA-N 488.338 3.731 30 40 JHEB CCN(CC)CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(OC)c1 9561887 DSWFLJPMDGFTOS-MONKAWABSA-N 454.596 3.997 30 40 JHEB C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 9634984 QOBQLMOVBQOWKB-UHFFFAOYSA-N 499.524 3.867 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1 9671957 OULSSDNVNGKEIC-UHFFFAOYSA-N 455.536 3.573 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1 9752375 ZXROJKKCKSRMCY-UHFFFAOYSA-N 466.607 3.978 30 40 JHEB Cc1cc(NC(=O)[C@H](C)SC/C(O)=N/c2cccc(S(=O)(=O)N3CCCCCC3)c2)no1 15315413 JHGNNPJNSTUSHU-INIZCTEOSA-N 480.612 3.896 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 102892988 YRIWHPQLKQLAFY-HOGKFDNTSA-N 455.507 3.648 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104117042 AHVQTTLMPKRSCE-DHNNRRLOSA-N 462.589 3.853 30 40 JHEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC 409288475 AHMUYSQGFCWQFB-ZDUSSCGKSA-N 488.338 3.689 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC 409341200 DMIGAGWXSJXYTR-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccccc1F 409402497 FLWMWQNYCXYNLT-YKTUVVHCSA-N 467.884 3.638 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1Br 2184018 KKMPSZHBYPYXRY-GHXNOFRVSA-N 491.157 3.986 30 40 JHEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cc(Br)cc(Br)c3O)C2=O)cc1 12681461 VBXKNZLZNIIOHH-HXKDZRJHSA-N 497.143 3.727 30 40 JHEB CCOc1cc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccccc1Cl 13544806 QBRUIKYPTZKOAV-TYLRVVQJSA-N 461.927 3.714 30 40 JHEB CN(C)c1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 13899457 UAOOTLNHNRCFBL-BUVRLJJBSA-N 452.950 3.617 30 40 JHEB C=CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC 18210676 ROHXGRXZHLGMBE-DJKKODMXSA-N 454.224 3.614 30 40 JHEB N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)cc1 24842857 KRWMKRNRMDLQGU-UHFFFAOYSA-N 495.988 3.791 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCN(C/C(O)=N/c2ccccc2Br)CC1 40063271 ZGJOEVVEVSFBTL-UHFFFAOYSA-N 456.300 3.979 30 40 JHEB CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NS(=O)(=O)c2ccccc2Cl)c1 40146699 QWDFLGQTKHQXEO-QOCHGBHMSA-N 455.989 3.734 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cc(OC)ccc1OC 102521058 ISUDMAWJWJKJNN-NHFXJNLRSA-N 473.595 3.541 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(C(=O)OC)cc1 102881864 YVEMTHNLQHWHRK-AYWGPLOBSA-N 480.561 3.635 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242547837 KVKZDUQWTVJQAW-DBXWQHBBSA-N 480.380 3.851 30 40 JHEB Fc1cnc(N/N=C\c2ccc(-c3ccc(I)cc3)o2)nc1N1CCOCC1 408731176 YFNONGJMTBNLDX-KSEXSDGBSA-N 493.280 3.763 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(Br)c2)S1 409086436 QTGIJYRCUIEWRV-UVTDQMKNSA-N 454.342 3.806 30 40 JHEB COC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)ccc1Cl 653675 NTWLZRJKFNFNJM-XDJZYPBNSA-N 471.896 3.876 30 40 JHEB N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccc3)C2)c1 4260270 OJDKDKZSNDPXMI-AZUAARDMSA-N 453.502 3.623 30 40 JHEB biogenic,in-vitro COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 4788039 CFDURMWOGXLHBU-AECOYVPUSA-N 490.512 3.951 30 40 JHEB C=CCN(C(=O)Cc1ccc2c(c1)OCCO2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9766033 XUBHDQQGJWWRJC-UHFFFAOYSA-N 470.572 3.747 30 40 JHEB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)Cc2ccccc2Cl)cc1 9910935 POMUYXLGLKNEJZ-UHFFFAOYSA-N 496.976 4.000 30 40 JHEB N#CCCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccc(F)cc1 12908641 AIBUQRWSKFDMPD-UHFFFAOYSA-N 465.554 3.640 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 19898528 YJZPVGOYRZVCRZ-DEOSSOPVSA-N 478.589 3.903 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)c(OC)c1 102741416 UURQCDZHSZVKDC-WOOAAIBNSA-N 451.504 3.798 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 102865757 MSMBPZCLCCXWJC-QOJBNDRUSA-N 452.942 3.588 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408566837 PJINQQHFFGBCIO-FVSDWULHSA-N 469.925 3.968 30 40 JHEB CC/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C(=O)N1CC 408932600 XYPCTCRLRLUQMI-PJWMCXKQSA-N 471.373 3.712 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O 409287743 YSLKVLPTGBBIJR-JTQLQIEISA-N 494.729 3.864 30 40 JHEB O=C(O)c1cccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])c1 409343280 DTSJYXDERCPKNE-UHFFFAOYSA-N 494.847 3.823 30 40 JHEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384649 JNKIVDSAWZVQMO-OQIQZUQJSA-N 470.529 3.952 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc12 3294198 ZUYLNVWKEXONLA-UHFFFAOYSA-N 488.342 3.863 30 40 JHEB Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 4174612 DVGDBZPNAIMRAV-NPMXOYFQSA-N 464.484 3.690 30 40 JHEB CC(C)(C)OC(=O)NCC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@H]2C=C1 9430344 LWCMEDSZJVJAMU-JKSUJKDBSA-N 481.423 3.945 30 40 JHEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9602380 KLVTWVIKVLFKSN-XMHGGMMESA-N 457.555 3.984 30 40 JHEB N#Cc1c(NC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)sc2c1CCCC2 9762702 ZPWHDLOUQHWSTL-UHFFFAOYSA-N 466.563 3.924 30 40 JHEB N#Cc1ccc(OC[C@H](O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 14044190 CGIMCDMGVVNPOM-NRFANRHFSA-N 467.570 3.796 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 16741698 TXKURJUBPKKFFA-XMMPIXPASA-N 488.496 3.649 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)c1 18066858 VFZBSUCPYPGXMJ-KGVIQGDOSA-N 450.564 3.899 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19938389 QUQQURZJPHMIDZ-XMMPIXPASA-N 464.562 3.694 30 40 JHEB COc1ccc(/C=C\C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1 34913965 GNLUIIBOXWPHHV-JWWKYUADSA-N 487.519 3.718 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 101287438 BJAJVTTZEPNNJO-NXLSWJSLSA-N 480.536 3.535 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 102928685 FLEWEFSITKSAOY-SBXHHDGASA-N 482.577 3.866 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118934117 QEYAEUZKMOAMQZ-WJYPODPMSA-N 458.599 3.758 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 138621952 DAAMAGMFLCQUQU-WOVYWWTOSA-N 477.941 3.620 30 40 JHEB O=C1c2ccccc2C(=O)[C@@H]2C=CC(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)=C[C@H]12 408743640 WKKDFJGDYCILQI-WQXFTKDXSA-N 489.940 3.540 30 40 JHEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409066872 CWYYYTYORJUJOF-HXJASHHUSA-N 452.488 3.744 30 40 JHEB COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409293935 KDEYUJJWPQZVRU-UHFFFAOYSA-N 464.703 3.555 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 102518337 YEIALMXFGVKLJU-ZHHPLPSFSA-N 490.512 3.738 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccccc1OC 102521778 AQQRUWXGUJYPKH-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB COc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1Cl 26464963 FXWMZMQUWOZTPK-WPZNHYQYSA-N 451.335 3.952 30 40 JHEB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)Nc1ccc(C#N)cc1 9258861 RZVPCAAECSOAFB-QGZVFWFLSA-N 467.481 3.581 30 40 JHEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N(CCN3CCOCC3)C2=O)cc1 9402897 MUTMCAXLVHALAR-WNMDNWPKSA-N 480.634 3.904 30 40 JHEB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1 222549502 FDUJNHNJCIJIGK-GOSISDBHSA-N 453.564 3.598 30 40 JHEB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1 260731428 FDUJNHNJCIJIGK-SFHVURJKSA-N 453.564 3.598 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)ccc1OC)C2=O 20503982 IDUGJQLYJMNITP-BKUYFWCQSA-N 492.366 3.874 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 13548471 XSDDBKLLPJPOBX-QHCPKHFHSA-N 469.534 3.969 30 40 JHEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1 2247885 VTFJOXUTRHIRLR-MUFRIFMGSA-N 450.502 3.988 30 40 JHEB N#CCSc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9128181 SUFMNXPGUZEZSL-UHFFFAOYSA-N 499.548 3.936 30 40 JHEB CC(C)Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 12401543 KSZZUBUPEUCUOC-UHFFFAOYSA-N 452.330 3.524 30 40 JHEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCC(=O)OC 20763348 CUADDGARKRERJA-SSDVNMTOSA-N 451.317 3.532 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32635305 JGTZUKZYNWSUIK-LHUFXSHWSA-N 489.377 3.813 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 101313318 ZRKIGVASKVMMFI-IUKMQXEJSA-N 476.573 3.704 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1 102928537 AZRGBBORNQMMHE-MWCANZRFSA-N 494.588 3.878 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)NC1=S 408901883 IITNIVWVKYWEFY-SFQUDFHCSA-N 457.349 3.841 30 40 JHEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1 409195757 KRPWCNILKSZELT-WCIBSUBMSA-N 452.264 3.744 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 409338232 GFRVEIMDPAEXCA-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409349998 VQUZJJVRNIANEK-MRXNPFEDSA-N 479.562 3.693 30 40 JHEB CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3cccc(C#N)c3)c2)CC1 2647206 KDJIPJPGRRWZRB-UHFFFAOYSA-N 462.369 3.994 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 12271792 OESODSAPCOXAQV-QHCPKHFHSA-N 465.600 3.926 30 40 JHEB CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1 12421007 MHVDVLPFUQKONT-UHFFFAOYSA-N 450.564 3.923 30 40 JHEB COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc(OC)c1OC 18183091 WYFQVTKCWMTSFR-LFVRLGFBSA-N 463.534 3.960 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 18198129 FHGAOYWCDNPZMK-PEBXRYMYSA-N 477.477 3.628 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 20324676 LLVDAGDUSDBRMV-BXKMTCNYSA-N 492.572 3.717 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)N2CCNC2=O)nc2scc(-c3ccc(C)cc3)c2c1=O 21664785 MOLZCNHAMHWGJB-CQSZACIVSA-N 454.577 3.652 30 40 JHEB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1 21704471 OIBYHCIRSYKKAA-UHFFFAOYSA-N 497.646 3.678 30 40 JHEB Cc1nnc(N/N=C/c2ccc(Br)o2)nc1N/N=C/c1ccc(Br)o1 27579527 JUVXDMNHYMHKRD-PGUOUAKWSA-N 469.097 3.783 30 40 JHEB C=C1CO[C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1 34875596 AOHGUDVDPXLJEP-VYKTZEHYSA-N 482.536 3.550 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 101287763 ZFGOFEDDGBOKPZ-JBCNATCCSA-N 485.378 3.997 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310339 GIYIVKFUKDKPBD-WGAFTOFOSA-N 488.631 3.718 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310496 BGLPAQHJFGMXPW-UIJGKTELSA-N 476.595 3.849 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 101315732 ABUBFPSOHDUKHM-SQMCUVOGSA-N 450.504 3.623 30 40 JHEB COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Br)c1OCC#N 101524382 OKDBOURCRXHODZ-PXNMLYILSA-N 470.279 3.864 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 102865754 MSMBPZCLCCXWJC-ASBZNUFUSA-N 452.942 3.588 30 40 JHEB CCC(=O)O[C@]1(C(=O)COC(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1569985102 ZJAUMZGHSVJYQC-KNGHTYOQSA-N 492.540 3.559 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 623194 UEEFPPJAORYZBD-OYDLWJJNSA-N 491.540 3.638 30 40 JHEB O=[N+]([O-])c1cc(/C=N\N2CCN(/N=C\c3ccc(Cl)c([N+](=O)[O-])c3)CC2)ccc1Cl 4990736 BUMHDHHMVGTQLX-IINORCHSSA-N 451.270 3.795 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1 9073559 JPCBKVGIOUFQGK-HXUWFJFHSA-N 497.393 3.854 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 9123622 OJWXTRWRNZVCKK-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1cccs1 9302190 QJDYGSBHDAAGKT-IBGZPJMESA-N 491.407 3.811 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 13505778 QGGAEXOMDPWYAO-VWLOTQADSA-N 498.580 3.534 30 40 JHEB COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)c1 13811177 GRTOKUKAXIJRSN-XYRMDKOISA-N 487.968 3.703 30 40 JHEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 13940346 PJOMBGGJEPYSEQ-XTCLZLMSSA-N 457.446 3.991 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20191336 VLJVBQFOYUEESM-QHCPKHFHSA-N 452.526 3.689 30 40 JHEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20437080 OOQZNITXPHJXLT-QHCPKHFHSA-N 463.578 3.680 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32507383 MKYPCGIVLCXRFK-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB CN(C/C(O)=N/c1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccccc1N1CCCC1 82110643 YUAGRCBAHDQFDD-UHFFFAOYSA-N 458.360 3.939 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1 102752195 LMRMNHZXSZFIKK-JBCNATCCSA-N 453.445 3.682 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1 102883360 QPUZORZAOKFIMK-AYWGPLOBSA-N 464.493 3.716 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 102890472 VIDHHXUOEGIZKC-ZHHPLPSFSA-N 468.550 3.563 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I 408784464 CCSNLWSMQADZRJ-LFIBNONCSA-N 488.281 3.831 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 408802945 JKDQCBXNVIAMTR-LDADJPATSA-N 453.292 3.744 30 40 JHEB CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 408962638 ISGNSZYIFQJDMW-POLMPROESA-N 450.564 3.775 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409129598 USBUKAGNOFRNEX-LDADJPATSA-N 460.271 3.949 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)O 409309896 NSKPOGXKDMLTHV-CYBMUJFWSA-N 488.338 3.854 30 40 JHEB N#Cc1ccc(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1 8665459 OBUAVCXMMQVBFH-QHCPKHFHSA-N 457.486 3.925 30 40 JHEB Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(C)n1C(c1ccccc1)c1ccccc1 8727648 KURGFLCBMUHACJ-UHFFFAOYSA-N 478.552 3.767 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1 8834775 OSBBUFDLGDDCBJ-CKNGIZQFSA-N 450.947 3.618 30 40 JHEB N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 12615967 CZLSEIYYWPAHHT-VWLOTQADSA-N 490.611 3.918 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(CC)CC)cc1 20219726 IWHPPCLTXHOGSE-HSZRJFAPSA-N 497.592 3.737 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)CC[C@H]12 70700952 CARPGULQCHTENP-NBWBGQSGSA-N 487.593 3.897 30 40 JHEB biogenic COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1C 409158138 WPICXMDTLUHEBE-MDIFQPDJSA-N 451.548 3.710 30 40 JHEB O=C1Nc2ccc(Br)cc2C1=NNc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1 409223532 IHJCEDYSGWLLLY-UHFFFAOYSA-N 493.369 3.558 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409342932 HBNIHWOLJKECDR-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB Cc1cnc(-c2c[nH]c(=NCCN=c3ccc(C#N)c[nH]3)nc2-c2cc(Cl)cc(Cl)c2)[nH]1 584566822 GXPFNTLECZJAQI-UHFFFAOYSA-N 465.348 3.783 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1 8739248 JPZKEXCRYIYLIQ-BAOKRACBSA-N 465.316 3.881 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N2CCCC2)c1 8980701 MHCKVIIENPORQI-QGZVFWFLSA-N 476.982 3.889 30 40 JHEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 9452192 UCMCNPMFGHDCSD-DEOSSOPVSA-N 457.482 3.984 30 40 JHEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 12779447 KQUGDBQDQQAEJU-UHFFFAOYSA-N 469.032 3.926 30 40 JHEB COc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 18077233 HAASKLKWYKQHLM-UHFFFAOYSA-N 490.539 3.928 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1 32506774 SVGKGNMBHCZZHT-QNWGQDPCSA-N 479.421 3.602 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102508374 ATHMHWHCEUSLMS-HOGKFDNTSA-N 465.481 3.551 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 102559028 DUNPYPXRMFSIDW-JLBUNGTFSA-N 481.467 3.508 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8740968 IKMYANIBFAFSGK-QHCPKHFHSA-N 490.512 3.895 30 40 JHEB N#Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 9223079 CTPPNSSEFIBWOP-UHFFFAOYSA-N 452.561 3.721 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4)n3)cc2C1=O 9701426 NGGHCVZSOBWULE-UHFFFAOYSA-N 461.499 3.967 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32505134 VJIPVEWCOHVQEK-FBILQTODSA-N 455.388 3.838 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508171 IYYYEMOTVWESKB-QPBJCBRQSA-N 458.605 3.913 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101055929 QGLJRLACYOCSEB-DCVLJMKFSA-N 479.421 3.981 30 40 JHEB C=CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1 101297232 FLQJGZHBJRORQD-UVDRRRQGSA-N 474.561 3.581 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101309084 DEWWAAMYGLABQJ-YMYHBSLRSA-N 464.996 3.583 30 40 JHEB N#CCCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)c1ccccc1F 3329304 YEAXAJUSBBVMCW-UHFFFAOYSA-N 460.538 3.914 30 40 JHEB C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 8773788 JCESOPNLTFFRPT-IBGZPJMESA-N 455.898 3.869 30 40 JHEB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)c1ccc(C#N)cc1 9095791 GKZFCTMCMANZNQ-UHFFFAOYSA-N 484.379 3.837 30 40 JHEB CCOC(=O)C1CCN(CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)CC1 11865140 XPWIEINEBDKUEL-JLPGSUDCSA-N 451.519 3.965 30 40 JHEB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)cc1 13573259 LJCTZFBHBXGTOC-LJQANCHMSA-N 450.520 3.767 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC 16688406 IHTRBAREVYAPHN-BOPFTXTBSA-N 484.892 3.757 30 40 JHEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308603 TWEZWTSHYGVSJO-VWLOTQADSA-N 474.557 3.934 30 40 JHEB COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3sc(C(C)=O)c(C)c3C#N)n2)c1 33601682 MTPOFWFGDMMDGP-UHFFFAOYSA-N 457.537 3.664 30 40 JHEB COc1ccc(C#N)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 58231056 KPIYJIZNAMAWHX-UHFFFAOYSA-N 467.469 3.625 30 40 JHEB O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 98045788 OQVBKNSOJOZLNS-MRXNPFEDSA-N 450.301 3.526 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101300928 ITQHSNKKGOVUES-ZWTLYLSISA-N 471.387 3.674 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102589926 KRTVUFKRIXTDLJ-MJIMAAISSA-N 491.525 3.583 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1C 108133623 CXZHDNNWEFVYRN-UHFFFAOYSA-N 467.570 3.923 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 108185040 QSYTWQXUIDFCEN-UHFFFAOYSA-N 479.606 3.793 30 40 JHEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2cccc(OC)c2)S1(=O)=O 224572362 QLILNWDUABEIKY-UHFFFAOYSA-N 490.581 3.986 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccnc2)cc1 626705 JWLVXPVGJOIITF-XMMPIXPASA-N 474.513 3.928 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(Cl)cc1 4767133 CCEAPBNRUALIJI-UQIDSAAFSA-N 475.969 3.921 30 40 JHEB CC1CCN(Cc2nc(NCCCc3n[nH]c(N)c3C#N)c3c4c(sc3n2)CCC4)CC1 12506476 ADLHNSDGDZYVCC-UHFFFAOYSA-N 450.616 3.634 30 40 JHEB COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1 13806286 PFCKBILFIDITAH-UDHMRXHWSA-N 487.968 3.703 30 40 JHEB CCCc1c(OC)c2c(c(OC)c1[C@H]1C(C(=O)OCC)=C(N)OC3=C1C(=O)CC(C)(C)C3)OCO2 15084761 LGJYRPQKOVRKFD-GOSISDBHSA-N 487.549 3.875 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc2c1OCO2 96335806 VNIKNCHCIQRNDM-LJQANCHMSA-N 450.472 3.659 30 40 JHEB Cc1ccc(S(=O)(=O)/N=C2/C=C(O/N=C3/C(=O)Nc4ccccc43)C(=O)c3ccccc32)cc1 100999609 HBXUZPMLYZRREK-HFTWOUSFSA-N 471.494 3.626 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101055928 QGLJRLACYOCSEB-QUJGFWOXSA-N 479.421 3.981 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102516771 JGDYFAGGSCVJFT-SBXHHDGASA-N 474.561 3.563 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102531679 PSRJEXFZVREBMF-MOBKVPTQSA-N 467.522 3.755 30 40 JHEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102889889 PZSZFMFEQDRZPR-NXLSWJSLSA-N 457.482 3.828 30 40 JHEB CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 103123194 OOTGHOGFVUMOOH-SXZORUHJSA-N 456.564 3.555 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)ccc1Cl 222309495 IIFVFNBDUIKLQB-MQPTUQCJSA-N 450.878 3.774 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21 409337118 XETJNGPQQHWSKC-BQGZWFRWSA-N 465.505 3.787 30 40 JHEB CCOc1cc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)ccc1O 2369501 RBNAFVLZKRXSQU-MZJWZYIUSA-N 458.522 3.826 30 40 JHEB COc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c1 8742532 NKIYBPKNMGKWEM-VFOOBRQFSA-N 495.342 3.890 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 8835979 NQJSGJFKJPWYEI-FQEVSTJZSA-N 473.913 3.787 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)c1 8902747 LGKIMWOXOTUABN-MOBKVPTQSA-N 488.968 3.739 30 40 JHEB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)/C=C1/N(C)c3ccccc3C1(C)C)C2=O 9985567 YCROLRZQWSWFBY-WUACVLEISA-N 481.593 3.547 30 40 JHEB CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F 12985184 KHDKTHZSGOIZBA-YCRREMRBSA-N 467.490 3.604 30 40 JHEB O=C(CN1CCC[C@@H]1c1cccs1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13040771 ACUHNMAVGBSFSW-LJQANCHMSA-N 460.625 3.775 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC 17180593 KQMIDNABPXSAPR-JOCHJYFZSA-N 455.507 3.636 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 20175548 RJGYGRAMFSJMLH-JVMOKEISSA-N 477.941 3.620 30 40 JHEB Cc1ccc(C)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3F)nc(N3CCOCC3)n2)c1 30072455 WCMQUOFAEQJJCK-ZMOGYAJESA-N 466.477 3.562 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507568 WGMRYCMQNHBZBN-LKPYKVMKSA-N 488.484 3.568 30 40 JHEB N#Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1Cl 32892774 ZQQPTRZOXSKHIV-UHFFFAOYSA-N 471.348 3.671 30 40 JHEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 59418370 DZUXKYSUXVYWOE-MTDXEUNCSA-N 491.571 3.863 30 40 JHEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1cccc(C)c1 97942953 YRNYZPGCTXICMS-RMKNXTFCSA-N 474.307 3.966 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 102482153 PYBVDEXVMMROFT-XTNNDJGYSA-N 461.493 3.858 30 40 JHEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102892724 UGOJQUYTQBMXBW-AYWGPLOBSA-N 472.453 3.988 30 40 JHEB C[C@H]1CN(C(=O)c2ccc(OC(F)F)cc2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 103027058 KQHZCKKBRKHLBZ-QPUWHFKTSA-N 469.535 3.804 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 223679383 ISHKCRSUFCBQIA-UHFFFAOYSA-N 453.398 3.528 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1 225925318 ICCGPDRURSHZRQ-UHFFFAOYSA-N 485.661 3.838 30 40 JHEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21 409037552 CYJFETRZWKNIRR-OWXSRONMSA-N 483.593 3.939 30 40 JHEB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](SC(C)=O)[C@]4(C)[C@H]3CC[C@@]21C 1687753 BNBPQUFWHJQUKO-BTRFTSHOSA-N 462.608 3.640 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1 1784113 DNCQKPPFFNOWNL-FNGUVFISSA-N 468.937 3.757 30 40 JHEB Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc1C 2418577 XPOXHBXOMHTGOX-BGABXYSRSA-N 469.545 3.694 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2805691 CGUHWNAREWAALB-KSFYIVLOSA-N 452.463 3.739 30 40 JHEB O=C1c2ccccc2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 3222473 ZPOFDSQLQGGYSI-JFLMPSFJSA-N 450.454 3.941 30 40 JHEB Cc1ccc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)NCc2ccc3c(c2)OCO3)c1 3286209 QVWQSTPCYBDZLK-UHFFFAOYSA-O 450.496 3.648 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1 8663925 YLBPEXWALZZMEQ-BAOKRACBSA-N 465.316 3.881 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C 8827123 KOLSAVXZRVRJLS-NRFANRHFSA-N 463.465 3.731 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)c1OC 9123723 VFLLNJWKLUQBLH-HOGKFDNTSA-N 494.544 3.832 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F 9328905 QXJFLNPVUFYCSO-KBPBESRZSA-N 474.587 3.978 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\C1CCCC1 9763655 GEISUQPZMGOCAK-XAIYEJPOSA-N 471.364 3.882 30 40 JHEB C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 13576703 YQUCBZNVCRATCF-OWAUWMPXSA-N 497.617 3.520 30 40 JHEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)Cc3ccccc3)Nc3nc(C)cc(C)n3)c2c1 14729804 AGCMSJDCOMHTQS-UHFFFAOYSA-N 456.550 3.953 30 40 JHEB C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccco2)c1 18194299 XAWXLYCRNYCQTL-XKZIYDEJSA-N 462.325 3.997 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OC 20763085 CASLSILDHAVUTK-SSDVNMTOSA-N 451.317 3.532 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1 32504995 MMNJTPKEJQNKER-LNQCCUSDSA-N 479.421 3.602 30 40 JHEB C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)/C=C\C(=O)CCC[C@@H](C)C/C=C\[C@H]3[C@H]1O 76932124 ZMAODHOXRBLOQO-XCCHOAKMSA-N 477.601 3.700 30 40 JHEB in-vitro O=C1/C(=N/c2ccccc2)c2ccccc2N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 100068862 LGYBJDMLXACVHR-BYCLXTJYSA-N 454.530 3.658 30 40 JHEB COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 103965133 HQWBVNBECAMGSY-UGUGFTGJSA-N 483.517 3.779 30 40 JHEB C[N+]1(CCCCCNC2=CC(=O)C(NCCCCC[N+]3(C)CCCCC3)=CC2=O)CCCCC1 104088240 SFSDFOPWJRYISR-UHFFFAOYSA-P 474.734 3.687 30 40 JHEB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1 222598072 BVENETRXQBDROF-MRXNPFEDSA-N 473.982 3.943 30 40 JHEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC 408911664 BQNCAWAGTCSYBP-CXUHLZMHSA-N 487.281 3.665 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OC 409354672 AXVOHBMTMHZSFC-UHFFFAOYSA-N 497.143 3.917 30 40 JHEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC 2385554 USIWZOIBJOSDQV-PDGQHHTCSA-N 470.348 3.702 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccccc1F 8835962 XLOCKAIDSPAZKX-COUQNMRISA-N 464.541 3.935 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 9111032 WZZRYUIOJCURKV-XMMPIXPASA-N 498.551 3.532 30 40 JHEB COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1 9579952 MSOLVWKWSYDULB-XNHVBAIZSA-N 460.487 3.729 30 40 JHEB C=CCN(C(=O)/C=C/C(=O)Nc1cc(C)on1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1C 13505913 NFKJWWJYKOKART-RTHBMQBDSA-N 486.572 3.901 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(CC)CC)cc1 20219725 IWHPPCLTXHOGSE-QHCPKHFHSA-N 497.592 3.737 30 40 JHEB CCOC(=O)c1c(NC(=O)Cn2c(N)nc(C#N)c2C#N)sc(Br)c1-c1ccccc1 32760987 GLKPSHLNSZUGRB-UHFFFAOYSA-N 499.350 3.515 30 40 JHEB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCCCCC2)C1 35190961 QBLQWXRGJZANNC-GOSISDBHSA-N 493.630 3.986 30 40 JHEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59250367 YFVKRUFEASMQDP-LSHDLFTRSA-N 467.394 3.753 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101072290 IWYAFGIEGIPRFC-WOOAAIBNSA-N 491.407 3.655 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299182 YEHNNBAPCYTEDD-FBILQTODSA-N 455.388 3.838 30 40 JHEB C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCOC)c2ccccc21 102601757 UFPXCLDWYOYOLC-LYJWTBIJSA-N 490.556 3.620 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1F 102740612 XOABDOPRVMFBAY-MRJHHRETSA-N 453.445 3.682 30 40 JHEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C 408589620 MGEWQAVVZXSLAQ-NUXADGQCSA-N 457.530 3.658 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O 409287744 YSLKVLPTGBBIJR-SNVBAGLBSA-N 494.729 3.864 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409352833 WZEMJKAEXJWXFK-MRXNPFEDSA-N 479.562 3.693 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409361381 RNJARCKSKCHAPG-UHFFFAOYSA-N 489.960 3.926 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1NN=CN1[C@@H]3c1ccsc1)C2=O 604406317 HIZAVJXRUVJCMN-WISMXLMVSA-N 498.948 3.555 30 40 JHEB biogenic C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(OC)cc1 9049335 UVIIYHGPGINHCC-OAQYLSRUSA-N 450.564 3.832 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 9375364 UBUDQOQDVMMIOE-GOSISDBHSA-N 450.476 3.842 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9632806 DHZLTHYDQVASRR-UHFFFAOYSA-N 473.872 3.803 30 40 JHEB N#CCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc2c(c1)OCCO2 9729814 CZOPOAYOUZUUCB-UHFFFAOYSA-N 461.547 3.955 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCOCC3)n2)cc1 15133372 UAXUHOZBRADGKB-YDZHTSKRSA-N 484.358 3.674 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@@H]2CCCC[C@H]12 16971648 WPVIHYLKEVGHBB-AZUAARDMSA-O 452.600 3.585 30 40 JHEB N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57054028 CZLSEIYYWPAHHT-RUZDIDTESA-N 490.611 3.918 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC 102881411 DRYFFEDWHALNMJ-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB CCCCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919570 SGTPTNLSQQBZTO-FAJYDZGRSA-N 455.518 3.769 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 222538357 WHMLCYHSCCDRTN-AWEZNQCLSA-N 461.034 3.961 30 40 JHEB C=CCOc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 408625427 VAALAWVUSRDXDR-UHFFFAOYSA-N 467.503 3.994 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc(Br)c1 408743145 UXNGBXCJEWFMQT-IEEVUCOHSA-N 481.169 3.978 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC#N 409355090 BOFNNFVBNPUVSY-SXGWCWSVSA-N 477.420 3.690 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC#N 409358675 NAYXTCFONPZKJG-NDENLUEZSA-N 451.504 3.889 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cc([C@H]4CCCN(CC#N)C4)nc(C)n3)n2)CC1 585294962 WNCGQRIJDOEPKA-SFHVURJKSA-N 483.642 3.719 30 40 JHEB O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1cc(Br)ccc1O 2275038 INLVUXDJWCXQDV-QPSGOUHRSA-N 462.101 3.991 30 40 JHEB CCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1 2685762 IIHKPVHCYQCUFP-LJQANCHMSA-N 450.560 3.816 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1coc2ccccc2c1=O 4766751 KTOQZVRPWGJLAR-NNIZRDCOSA-N 491.540 3.892 30 40 JHEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 6143642 MFRLDTRICWQJAD-QGZVFWFLSA-N 455.536 3.638 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9244043 LKCHBGWYCHXOSM-JOCHJYFZSA-N 467.522 3.770 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl 9308696 UGPCLZOFQJIVRJ-HXUWFJFHSA-N 452.898 3.609 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 9672962 BEBQZTNQSLLUQZ-GJULWVSJSA-N 487.618 3.995 30 40 JHEB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 12800523 DOJDXBMLYQROFE-DEOSSOPVSA-N 467.591 3.721 30 40 JHEB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2 12900158 BHJPIQPYTFGVTR-AWEZNQCLSA-N 483.546 3.840 30 40 JHEB Oc1ccccc1/C=N\CCN1CCN(CC/N=C/c2ccccc2O)C1c1ccccc1O 19325961 KDSMPPGYUMXFDK-XINFVKEFSA-N 458.562 3.658 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 20029654 KPBZUWVVGGWHJQ-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1 20133091 PXRLGUQWYXIYSG-JOCHJYFZSA-N 467.566 3.728 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 20219336 CASDWZGKYWSXPE-XMMPIXPASA-N 478.545 3.553 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 20324943 BDRANKDWFAMYPH-RUZDIDTESA-N 493.604 3.834 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C 24080655 UNFUZIUOTHFHAG-DEOSSOPVSA-N 465.594 3.990 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(C)cc2)c(I)c1 33653460 QKEMIFHATNZNDD-SRZZPIQSSA-N 453.349 3.997 30 40 JHEB COc1ccc(-c2nn3c(SCC#N)nc4ccc(Br)cc4c3nc2=O)cc1 95469604 LXZGFUBFNLOOCD-UHFFFAOYSA-N 454.309 3.691 30 40 JHEB CCCc1nc(N2CCN(CC(=O)Nc3ccccc3OC)CC2)c(C#N)c2c1COC(C)(C)C2 96318466 QMYDAEKMXVHRBA-UHFFFAOYSA-N 477.609 3.526 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299138 HVPDPFHXTUNCRW-XWGOGYMWSA-N 471.387 3.674 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102870677 XDNOKJRZZBCVLD-VAGBDARLSA-N 473.529 3.727 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Cl)c1 409298650 NLJMLACDHFQDCY-UHFFFAOYSA-N 484.137 3.521 30 40 JHEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1[C@H]1COc2ccccc2O1 9789025 BIFPYQXITPKAHS-GOSISDBHSA-N 474.550 3.780 30 40 JHEB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN([C@@H](C#N)c3ccccc3)CC1)n2CC 12531523 FAVAHIZVRAAPQV-QHCPKHFHSA-N 491.617 3.734 30 40 JHEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 12732799 PUYNSAWXEAPMRP-UHFFFAOYSA-N 473.599 3.611 30 40 JHEB CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)n1Cc1ccccc1 14251924 QXANGEJXUBJNBK-SFHVURJKSA-N 469.611 3.597 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 16046354 OSOKPBBXZSQDPG-CYBMUJFWSA-N 468.604 3.741 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 59152432 KTHQYBPEHVZZOW-FYJGNVAPSA-N 456.436 3.916 30 40 JHEB CCCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 83433905 RNPDUXVFGTULLP-DNVJHFABSA-N 475.630 3.732 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299195 YEHNNBAPCYTEDD-JFOZHCFESA-N 455.388 3.838 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C 101310678 ZRLIWBMVISCWQY-SJYAKKJOSA-N 464.996 3.637 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 108060746 SPCWJHLRFMFOJY-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC 409071532 GVMOZTBONKWXTK-XSFVSMFZSA-N 450.491 3.888 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1 409309043 AJOUMGFYLLJIHS-UHFFFAOYSA-N 458.312 3.546 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N 409324975 WJKLTOMWVKHTFN-UHFFFAOYSA-N 470.283 3.804 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401800 CFRRBDOCDCFJNA-MRXNPFEDSA-N 472.457 3.794 30 40 JHEB C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1cccc(C(C)(C)O)n1 1857523738 JSZFIXAMFNNRKS-UHFFFAOYSA-N 497.603 3.611 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 9042072 IPHCVTFAYWHHOA-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(NC(=O)CC#N)cc2)c1 9492448 ALADCNBHMJDEKN-UHFFFAOYSA-N 497.621 3.812 30 40 JHEB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c(OC)cc1Cl 9892440 ZSRUFKJKKHHBOY-HXUWFJFHSA-N 450.886 3.748 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC 12349815 KBCADCKIQIHHIY-WNSKOXEYSA-N 492.532 3.737 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc4ccc(C)cc4s3)nnc12 12635383 JOYXHSRMJRAMAW-UHFFFAOYSA-N 462.560 3.879 30 40 JHEB COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)c3ccc4c(c3)CCCC4)S2)cc1OC 16754365 CQLVAEPMSZXRTF-PWYGXMRTSA-N 451.548 3.777 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 20332801 PXPWZUDVIXHOOT-OSPHWJPCSA-N 464.562 3.939 30 40 JHEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 67291188 LNZHWBRDUPZCLM-UHFFFAOYSA-N 470.510 3.776 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101307764 JSTCBTFRBBYEPK-XWGOGYMWSA-N 499.839 3.947 30 40 JHEB CNc1c(I)cc(/C=N/Nc2ccccn2)cc1I 408740597 HHIPEUNJBLRLCQ-QGMBQPNBSA-N 478.075 3.779 30 40 JHEB COc1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)cc(Br)c1OCC#N 408984687 JDWNKPIXPAABBG-SXGWCWSVSA-N 488.319 3.950 30 40 JHEB COC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl 653679 NTWLZRJKFNFNJM-FPAXGFGJSA-N 471.896 3.876 30 40 JHEB COc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)ccc1O 2107143 QMJFEILZNAYXQM-AOLKQZTDSA-N 480.524 3.601 30 40 JHEB biogenic CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 2265801 NIKYPVXSYUEWCJ-MCMMXHMISA-N 468.447 3.521 30 40 JHEB CN(CC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1)S(=O)(=O)c1ccc(Cl)cc1 3449539 HXKSFWSTDUBQCL-UHFFFAOYSA-N 494.023 3.615 30 40 JHEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O 3646351 ZFNRYHQEMGVCKS-FQEVSTJZSA-N 451.482 3.501 30 40 JHEB COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCCC3)SC2=S)cc1 8827539 AQHAWDLRAABTMM-BKUYFWCQSA-N 494.642 3.966 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 8837048 BCZAIHYAFSZQAW-NRFANRHFSA-N 452.942 3.826 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SC[C@H](O)COc3cccc4ccccc34)nnc12 12509336 YJJSQFUZUAPSMQ-GOSISDBHSA-N 458.543 3.915 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20229859 JMWQVQFXTZBHTF-VWLOTQADSA-N 494.588 3.785 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507571 MCKOTOJZAOWBNE-GAMBYUGMSA-N 484.521 3.819 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2nc(N3CCCCC3)sc2c1=O 65320121 OYRGVPMYJPDOED-UHFFFAOYSA-N 459.572 3.899 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F 102873986 WSLFXTRVFDCZBU-KZVIGXRYSA-N 452.526 3.913 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C 102928075 QQOXEKNYSTUYHP-HVESIFNPSA-N 468.487 3.774 30 40 JHEB 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](CS)C(=O)O 252347005 RMDHGXDQIQAJFN-AZFDKITHSA-N 491.650 3.710 30 40 JHEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC 408828452 DZVYEFAVQOOQGA-ZMIGGIFCSA-N 488.609 3.844 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2055175 MRZDWIUFWIVVFA-NRFANRHFSA-N 473.566 3.896 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 8859226 PJZDSXTZZQUBLV-MNZRUBLXSA-N 485.465 3.529 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)c1 9046708 BAMUMNMQGJPGLJ-MOBKVPTQSA-N 464.518 3.823 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 9244356 DIKHBCMCTVJBET-FQEVSTJZSA-N 468.918 3.770 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9357635 UXVYQLMQTNYJER-QFIPXVFZSA-N 467.522 3.770 30 40 JHEB CCOc1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9763555 JMPFTXXNSSQAAR-LRVSTDGRSA-N 458.536 3.751 30 40 JHEB CN1/C(=C\C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)(C)c2ccccc21 12561206 KNGPUWYLMSXQRP-MOHJPFBDSA-N 454.592 3.521 30 40 JHEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1 12602656 LPHKLNWUCJZICA-ZIFCJYIRSA-N 457.534 3.764 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 15228494 IHDHXQDUWUNWQL-KFSOKAEPSA-N 479.529 3.785 30 40 JHEB COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)N(C)C 16391910 PMGFULOHYGTFPG-IZZDOVSWSA-N 461.356 3.887 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 20234081 FOGTYOLXFVIKRX-RUZDIDTESA-N 494.588 3.703 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20310419 ZCWFQIIRQMEYMP-RUZDIDTESA-N 494.588 3.790 30 40 JHEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 24844231 IZLVAOGQLQCIMC-UHFFFAOYSA-N 460.519 3.684 30 40 JHEB CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O 53368334 WXGSVGLZKXINTD-UHFFFAOYSA-N 460.376 3.781 30 40 JHEB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3C#N)c2)C1 102148195 NLSMKIMBNNNWOY-RXFWQSSRSA-N 495.601 3.943 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl 102522543 NCBBVLWXFOUYQG-JBCNATCCSA-N 466.925 3.842 30 40 JHEB CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(F)c(F)c2)cc1 102938473 URFAPVIEWFDYDB-XTCLZLMSSA-N 455.486 3.822 30 40 JHEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1cccc(Cl)c1 105757321 GKBPEWAQXZAUSH-UOODYVSWSA-N 472.998 3.633 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(CC=C)C2=O)cc1Br 408903170 QGZHBUGZQQLFBE-XFFZJAGNSA-N 486.185 3.589 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCCC 409071859 QEGATFTVWYPXPO-XDHOZWIPSA-N 465.462 3.787 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21 409337119 XETJNGPQQHWSKC-GWPIOJQVSA-N 465.505 3.787 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409360701 PNCNEGXFEBPPMU-QGZVFWFLSA-N 493.589 3.863 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1 8920035 XGFIXDAHCOGCFT-HXUWFJFHSA-N 497.393 3.854 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 8980397 FFSSDNJJEMYJGL-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 9334493 KXELPOBLXFGBQU-HSZRJFAPSA-N 462.525 3.850 30 40 JHEB COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)c(OC)c1 9410434 GWDUCIVESZEQOX-UHFFFAOYSA-N 497.599 3.887 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(O)c(OC)c3)c([N+](=O)[O-])c2)cc1 9613272 DEJQBCISFNQQII-LPYMAVHISA-N 472.479 3.564 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 15934779 LQLVDWVSBHPAJZ-YUNKPMOVSA-N 463.515 3.961 30 40 JHEB COCCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc([N+](=O)[O-])cc1 15979150 ZAJHPEMOBIGWBG-KGNHYALCSA-N 456.524 3.818 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20233302 CQUCJIYOHGWOOZ-RUZDIDTESA-N 494.588 3.785 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32508098 OIBQZQBBLMFPQF-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB CC[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)C12CC3CC(CC(C3)C1)C2 48366046 JKSULGBHAARABJ-VBSWXYJSSA-N 472.655 3.680 30 40 JHEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C 71795556 GVCCTUZNRGYHGM-MHZLTWQESA-N 481.512 3.992 30 40 JHEB O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 103613061 NZEIHZXCWCPVEP-GFMRDNFCSA-N 486.958 3.577 30 40 JHEB COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)NCc1ccccc1 222908511 MPILVFMDNCTDFR-UHFFFAOYSA-N 461.543 3.981 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 409138796 ICDDGLBVAICCPZ-GZTJUZNOSA-N 457.280 3.805 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409347980 OANRWZDIYNFHOS-UHFFFAOYSA-N 460.446 3.870 30 40 JHEB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1 4235698 CSXFPSQUSGLYII-DXBBTUNJSA-N 450.495 3.587 30 40 JHEB biogenic,in-vitro CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9270739 BECSKHMJMYRUSF-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1 9994439 HIDCFQDQWSXJBA-DEOSSOPVSA-N 480.536 3.609 30 40 JHEB COc1cc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)cc(OC)c1OC 13722034 UIGIOABCCPHSKN-PADWCVLASA-N 453.491 3.660 30 40 JHEB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]3[C@@H]2C)cc1 20466223 PPZIXERGFHCLLL-XPLLTLKCSA-N 469.626 3.625 30 40 JHEB biogenic,in-vitro C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1C 20759392 YODNJTAVOVLRGX-UHFFFAOYSA-N 475.589 3.689 30 40 JHEB biogenic Cc1cc(C(=O)CCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(C)s1 31796812 LPEOGJZAFVNMNY-UHFFFAOYSA-N 453.543 3.856 30 40 JHEB COCCCn1c(=O)/c(=C/c2ccc(OCc3ccccc3)cc2)s/c1=C(/C#N)C(=O)C(C)(C)C 33383628 VPJDPPXEUQRCPD-FOZAVGEASA-N 490.625 3.644 30 40 JHEB COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225638923 IBPSWPNOIPLOEP-JQVVWYNYSA-N 465.955 3.751 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O 409054173 RWGWYHODZTYIDG-GRSHGNNSSA-N 467.499 3.594 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc2c(c1)OCO2 409353752 QUTFZBWQXGAXEB-UHFFFAOYSA-N 459.458 3.691 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H]3COc4ccccc4O3)C[C@H]1C)C2=O 604406061 ZRNOYZLGXMRLRI-USCZKRCMSA-N 485.920 3.594 30 40 JHEB biogenic CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c1CCCC2 803977 KLUGOKKCGUFQFI-UHFFFAOYSA-N 455.536 3.757 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2253160 LVBLZPPKEXLAAU-KBVAKVRCSA-N 492.539 3.808 30 40 JHEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O 8666845 XLPUFPDHCQKQIR-HZHRSRAPSA-N 499.523 3.720 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)sc2c1CCCC2 8747620 NTLZQRKCARRRFB-UHFFFAOYSA-N 454.508 3.802 30 40 JHEB N#CCSc1ccccc1NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 9128578 OZTOYZXSZYWZFB-UHFFFAOYSA-N 482.587 3.594 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 9177057 KIXRNRNEAKPGRJ-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 9244265 OZGHOPIMSNBNAW-DEOSSOPVSA-N 482.577 3.879 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC(C)(C)C 9583010 XSYFORHTXLSYOD-UHFFFAOYSA-N 456.399 3.708 30 40 JHEB COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(OC(F)F)cc1 15912668 RLJBUTWRHBGJIS-QBQKUEAFSA-N 488.516 3.968 30 40 JHEB COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CC(OC)OC)C1=O 18067115 HSRRJJSVZZWSSL-LWVPEANGSA-N 477.970 3.928 30 40 JHEB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1OCc1c(C)noc1C 21229951 QITFGSFXWOIAFY-LYXKQELLSA-N 469.538 3.878 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1 32505028 NXGCOTZWBCINPG-JKNLUAKBSA-N 484.521 3.558 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC 58306434 IHKCVDOAMPNEMQ-JOCHJYFZSA-N 451.475 3.744 30 40 JHEB CCOC(=O)c1nn(-c2ccccc2)cc1/C=N/N=C1\NC(=O)/C(=C/c2ccc(OC)cc2)S1 96306089 LFLNPSOWBPPVPA-SUGBFQOGSA-N 475.530 3.652 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)S/C1=N/c1ccccc1 101550068 BVLIIKDDWKPTCC-QRPQPOARSA-N 481.574 3.557 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C 102692682 KQNZKOMMSHUCMO-GHNGSUTGSA-N 480.498 3.579 30 40 JHEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCCN1CCOCC1 102926722 FIKOGAUVBIHJIR-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408567176 QDWHDXQMNBGELQ-DLVCFXQMSA-N 458.312 3.536 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)NC1=S 408903459 YFFJMQOHDKBNBZ-WOJGMQOQSA-N 482.359 3.712 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C\C(Br)(Br)Br)c([N+](=O)[O-])c1 5208956 ZKLMWDYUMWSVAG-QCDXTXTGSA-N 460.864 3.739 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 9243670 RJLMILSCVGZJMM-AYWGPLOBSA-N 495.532 3.520 30 40 JHEB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc(C#N)cc1 9579196 MRAAVFRTLCWFRR-HNNXBMFYSA-N 470.576 3.993 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 12412984 BIAIUIVLHQMJOU-KIMHZCHSSA-N 455.532 3.559 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 13427162 BOTVSBKSFIXQFX-HSZRJFAPSA-N 468.550 3.551 30 40 JHEB CC(C)c1nc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 13756509 DWEBYTOZFIOMTG-UHFFFAOYSA-N 477.634 3.765 30 40 JHEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C 14274382 WFRKMHUJNIQRRD-UHFFFAOYSA-N 487.563 3.740 30 40 JHEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc(OC)c1OC 17242261 LLSXOSGMXORJKH-MRXNPFEDSA-N 457.552 3.718 30 40 JHEB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](S)COCc2ccccc2)CC1 26781191 WYQJWVVCPPBQIP-QHCPKHFHSA-N 489.641 3.569 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1 32506776 SVGKGNMBHCZZHT-LNQCCUSDSA-N 479.421 3.602 30 40 JHEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)c1 100772953 MAAWNBWDNYESKW-LYZSPRISSA-N 495.528 3.706 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1OC 101302544 QMMRPVCSRZZEMN-BKYAXRRUSA-N 488.631 3.671 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC 409212781 QLSWBJRQBHAWEL-SXGWCWSVSA-N 482.352 3.705 30 40 JHEB CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)c1 3167545 OTIFUXJHQSHDIM-NJNXFGOHSA-N 499.390 3.544 30 40 JHEB CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCN2CCOCC2)cc1 9440249 KETYTOUPFGHNTE-FPCFPJRVSA-N 484.597 3.681 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 9846470 QTOIMRVLPXJRQB-APPAOHSRSA-N 455.536 3.852 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccnc3ccccc23)cc1OC 18200702 WAIARDIUGLWXIX-IZHWHUGBSA-N 468.517 3.841 30 40 JHEB COc1ccc(OC)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20235966 MITGHFNNHHXTOL-UHFFFAOYSA-N 479.558 3.912 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1 20569543 VBHRPQVUOXZALY-XDCJIHQESA-N 453.535 3.794 30 40 JHEB C[C@@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N(CCC#N)c1ccccc1 21168062 VEDDKMZTHSXLSV-DKERFCRFSA-N 466.582 3.523 30 40 JHEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)/C=C/c2c(Cl)nc3sccn23)cc1 39607821 MFJPBDONIHJHTI-CMDGGOBGSA-N 458.927 3.951 30 40 JHEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)cc1OC 95916627 VGFFJCTUKPPANR-OYKKKHCWSA-N 480.561 3.503 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1 102876703 JYJGCWSOTFTBBE-NHFXJNLRSA-N 459.882 3.644 30 40 JHEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)O 253500105 WJZAIXAIFJQAJF-XLAYKVLCSA-N 479.664 3.511 30 40 JHEB biogenic C#CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409353235 IKDDGLONDCNXCW-UHFFFAOYSA-N 477.112 3.521 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409358147 KNFAGENJQHULAM-UHFFFAOYSA-N 480.550 3.650 30 40 JHEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c2ccccc21 409384711 CVMDBYQBRLMVSK-KGNLZNCWSA-N 460.559 3.910 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 4764613 KULNVWVBYVBWKQ-FSJXIACGSA-N 471.550 3.659 30 40 JHEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)cc1C 6144807 VEISPNFNRBCLRD-MZJWZYIUSA-N 456.531 3.894 30 40 JHEB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 9120509 JHKSRWAPTFMJBY-UHFFFAOYSA-N 488.500 3.709 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 9192999 UTCNDRZYWRCUON-DEOSSOPVSA-N 479.577 3.561 30 40 JHEB COCCN1C(=O)/C(=C\c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)S/C1=N\c1ccccc1 9261392 DBBRYIRKIUNCCD-CMJDFKSBSA-N 456.520 3.798 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 9312181 GSUZVZBVUZUVNY-GOBYDPEUSA-N 464.562 3.782 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1 32505099 GHBWYYSFONVPRL-XFPTVMCVSA-N 468.522 3.858 30 40 JHEB C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 67898908 JTTLKFINFVBFAA-BEFSUNGCSA-N 488.632 3.827 30 40 JHEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 72191490 NSRLQXSPTCBSQK-AWEZNQCLSA-N 483.525 3.523 30 40 JHEB COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O 100822264 CEQAUAWBHYAZRA-QYQHSDTDSA-N 476.510 3.852 30 40 JHEB CCOCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101118438 DJFXJYNBZIDLHZ-IADYIPOJSA-N 475.936 3.650 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 101307773 JSTCBTFRBBYEPK-JFOZHCFESA-N 499.839 3.947 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102010147 OTEHOHLNSOGNCY-FQQGMQMYSA-N 485.577 3.668 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)nc1C 102804112 XQAIEKRKHUCXKM-GHNGSUTGSA-N 464.499 3.873 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]21 253618448 SMULILOLKTXITO-NBHNKPDPSA-N 474.007 3.743 30 40 JHEB Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)c1 408536354 RAPAORRQRPEVSN-OAHLLOKOSA-N 461.259 3.510 30 40 JHEB COc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408564941 GSKVIRRETZFCHR-AHNGBTAHSA-N 484.512 3.714 30 40 JHEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OC 408759768 LFFCTIOZXJZUFG-CAOOACKPSA-N 472.195 3.571 30 40 JHEB NC(=O)COc1c(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br 409227996 YYDFOCGXFSQUIN-FBCYGCLPSA-N 457.078 3.735 30 40 JHEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 409280303 JAFIXHFSKZLKAV-UHFFFAOYSA-N 468.941 3.853 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1570003511 ZQEYXUARKUPLOZ-OMPPIWKSSA-N 478.601 3.861 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1 653550 CDBKIMZFJKVALI-MSSGHMPVSA-N 451.478 3.613 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(Cl)c1 4762490 NXQNRSPFHZPXSQ-ZKYUUJBMSA-N 475.969 3.921 30 40 JHEB C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9263147 CYAPXTDWNLWVHU-CQSZACIVSA-N 464.526 3.623 30 40 JHEB CNc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] 9469788 CQEOWYIVROFYGO-INIZCTEOSA-N 478.505 3.755 30 40 JHEB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccc(C#N)cc1 12630962 GLTIUKOQBGDWFA-KRWDZBQOSA-N 492.557 3.959 30 40 JHEB CC1(C)Cc2c(C#N)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CO1 20650814 OMTAHBCLBDDOAX-UHFFFAOYSA-N 478.574 3.575 30 40 JHEB N#Cc1c(NC(=O)CCN2CCN(Cc3ccc4c(c3)CCO4)CC2)sc2c1CCCC2 22789278 DIZZMPGHVRCOLP-UHFFFAOYSA-N 450.608 3.580 30 40 JHEB N#Cc1ccc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 23450968 UPBQIHSETXCAHY-XMMPIXPASA-N 472.614 3.695 30 40 JHEB C=CCn1c(SCc2coc(-c3ccc(Cl)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 29643501 YNWFPKQAMOABBK-AWEZNQCLSA-N 450.973 3.967 30 40 JHEB COc1ccccc1CNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 32933159 MZZCDILZAITIKO-UHFFFAOYSA-N 470.554 3.952 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)O 59135590 DXWUTZVTDRIGKP-LICLKQGHSA-N 454.410 3.533 30 40 JHEB Cc1ccc(S(=O)(=O)O[C@@H](CCC#N)[C@@H](CCC#N)OS(=O)(=O)c2ccc(C)cc2)cc1 104098630 KMOZKNBSFNAPHU-SZPZYZBQSA-N 476.576 3.759 30 40 JHEB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 107614995 OMJXRPLRNBEJCR-UHFFFAOYSA-N 480.619 3.771 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)OCC 408983627 MXHQBFBOHVTPMF-UNOMPAQXSA-N 482.920 3.985 30 40 JHEB COC(=O)COc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409032746 NDOHGKHVOWAOJB-FPQMYIDKSA-N 485.150 3.723 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O 409053013 VZPRVDMEEYSPLQ-AQTBWJFISA-N 453.516 3.874 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OCC(=O)O 409068886 UIVXSQRMYLIUJM-VCHYOVAHSA-N 498.919 3.905 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409303351 GTSXPDXDZDEJCU-UHFFFAOYSA-N 473.283 3.976 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)cc1 409305635 WHLFDDHHGKJPQF-UHFFFAOYSA-N 472.339 3.936 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 409342167 AFWCQIHQABTNMK-UHFFFAOYSA-N 482.566 3.874 30 40 JHEB S=C(NCc1ccccc1)N/N=C/c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1 3250340 GMVZRXOLRSWZKN-XUIWWLCJSA-N 460.632 3.683 30 40 JHEB NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccc(Br)cc32)C2=C(O1)C(=O)CCC2 8767540 LYXPUBKJZDBTFN-DEOSSOPVSA-N 495.329 3.590 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O 9311642 WXJLQSMKBJHFSP-YVLHZVERSA-N 471.307 3.948 30 40 JHEB Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc12 9585774 WKDYIMDUFZVILY-UHFFFAOYSA-N 455.499 3.986 30 40 JHEB C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(Cl)c21 9872387 YIJRUPLDIYROEI-HSZRJFAPSA-N 484.965 3.607 30 40 JHEB CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S1)c1ccccc1 13423972 NPYNPUAUHNZYJS-KQBNZFRXSA-N 452.536 3.896 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1F 13685084 BCGHJEDEFXOWFV-OAQYLSRUSA-N 453.445 3.839 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccnc2)nc1C 16806137 BLMIKROQKWMVOU-BUXKBTBVSA-N 491.525 3.739 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1[C@@H]1CCS(=O)(=O)C1 23175119 UCEBVFALHFQAEW-KVPXZFMTSA-N 486.663 3.727 30 40 JHEB N#Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccc(Br)cc2)c2ccccc2)cc1 24990706 ZBYSXTXOEMQAOH-FQEVSTJZSA-N 487.375 3.956 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32505151 KCAAEVPAGIMOND-ZKACAFABSA-N 473.378 3.977 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32507354 HOXFKVZEEWJBGR-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccccc3C#N)nc2)cc1OCC 32921871 LEWCRJBOJPWJNJ-UHFFFAOYSA-N 460.490 3.911 30 40 JHEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101308149 NOTRTNWWMOPEEL-IHYPNBSHSA-N 475.979 3.956 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102729088 KZQJJXHZMZDCKG-YDJIHCHBSA-N 468.437 3.774 30 40 JHEB C#CCOc1c(Br)cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 408811187 KOOSHRRYQNWNDI-HXUWFJFHSA-N 485.334 3.798 30 40 JHEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1=O 409198308 CDPISIIKOYARSQ-VURMDHGXSA-N 452.810 3.543 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 9127387 FJKVUHLXWSFDDL-UHFFFAOYSA-N 455.543 3.679 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2C)cc1 9631548 BVNBKJPIVMNUKH-UHFFFAOYSA-N 451.504 3.694 30 40 JHEB C=CCN(C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N(C)C)c1)c1nc2c(s1)CCCC2 9986938 ASLRZENXCSMLNK-ACCUITESSA-N 461.609 3.513 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1 11332758 SHOKFGQBORDOQM-IBGZPJMESA-N 483.590 3.992 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SC[C@@H](O)COc3cccc4ccccc34)nnc12 12509328 YJJSQFUZUAPSMQ-SFHVURJKSA-N 458.543 3.915 30 40 JHEB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 22699849 YOROMCUQUMIFJE-MBSDFSHPSA-N 484.622 3.721 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1 32647654 VMWCOQMAPFVJAR-UHFFFAOYSA-N 497.577 3.692 30 40 JHEB N#Cc1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289156 KOOFTEXYCWHHDI-UHFFFAOYSA-N 476.290 3.838 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919109 IRDWLRUWJSXEIO-SLMZUGIISA-N 470.489 3.669 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 102929329 UWAMDPOYZYYKPI-WOOAAIBNSA-N 494.525 3.969 30 40 JHEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OC/C1=N/NS(=O)(=O)c1ccc(C)cc1 104288519 KSRKEKMARNDCMG-ULJHMMPZSA-N 484.361 3.853 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 222538298 WHMLCYHSCCDRTN-CQSZACIVSA-N 461.034 3.961 30 40 JHEB O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1 409408816 RSAMHZUMIKERAA-YKTUVVHCSA-N 494.345 3.608 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2 4767595 GMJARVMPYSEEPE-AMOXOZGRSA-N 489.524 3.772 30 40 JHEB Oc1ccc(Br)cc1/C=N\N1CCN(/N=C\c2cc(Br)ccc2O)CC1 4990731 KTINSALFHKIECZ-IINORCHSSA-N 482.176 3.608 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 6498869 DXRRKMXJKUHOAX-JOCHJYFZSA-N 455.507 3.803 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 9043608 AWAWISNHEDGQTP-HOGKFDNTSA-N 463.534 3.990 30 40 JHEB CC(C)[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O 9090316 NRSMNGQZZAOSIZ-RYFGYPJOSA-N 451.957 3.685 30 40 JHEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccccc1[N+](=O)[O-] 9434486 VLMMUZUQAWTHBH-XLNRJJMWSA-N 451.424 3.817 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(OC)c(OC)c1 9582978 VLCLHYHQZJGAOI-UHFFFAOYSA-N 454.508 3.577 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 11131858 ALYPHLXNMUMAPJ-OAHLLOKOSA-N 473.620 3.793 30 40 JHEB COc1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1OC 14921299 WTBWGVKZOAEONI-OEAKJJBVSA-N 464.486 3.587 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 15920418 GAMCFMVKUIUBRS-HSZRJFAPSA-N 450.491 3.721 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 20310409 JJOGSPWNKWDTSE-VWLOTQADSA-N 494.588 3.790 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634562 LJEVOJKVNBEFMM-ZWTLYLSISA-N 499.839 3.947 30 40 JHEB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C#N)c4)nc23)c1C 35425235 YUWZVDBLBAMXCB-UHFFFAOYSA-N 464.485 3.964 30 40 JHEB COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc34)CC2)cc1 44167473 AHLSOLLJGOCDLR-UHFFFAOYSA-N 460.534 3.665 30 40 JHEB CCOC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F 100228593 LFBSPNZSMTUBTK-QGZVFWFLSA-N 457.273 3.947 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102515238 LUKUZVAHHWCKLS-IUKMQXEJSA-N 478.589 3.710 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C 102877381 UCIZWGYKAMVIGF-PGVNHDJNSA-N 496.951 3.780 30 40 JHEB N#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@H]3C2=O)sc2c1CCCC2 103520531 BOGPDTNBBYAQKN-DSNGZOGVSA-N 488.525 3.581 30 40 JHEB COc1cc(/C=N\c2ccc(N(C)C)cc2)cc(I)c1OCC(=O)O 408904898 QDNYPQJCKMMRAB-JMIUGGIZSA-N 454.264 3.580 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 408911080 MTWIUTJOGPWZIU-WOJGMQOQSA-N 456.951 3.913 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)O)c2ccccc12 409301621 BESCKNFZAQHTAO-UHFFFAOYSA-N 453.296 3.697 30 40 JHEB COCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 6904725 SAFSGALZWBXBQZ-UHFFFAOYSA-N 468.608 3.919 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 8383919 UOICDYGANCZNMU-NPMXOYFQSA-N 497.544 3.651 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 9185632 BQYGYCXSHCYHJW-HSZRJFAPSA-N 468.550 3.631 30 40 JHEB N#Cc1ccccc1NC(=O)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccccc1 12376571 BWHBZFYKCTVPFY-HSZRJFAPSA-N 473.554 3.772 30 40 JHEB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 12757915 ONLPEAZSRBYHJD-HSZRJFAPSA-N 467.591 3.721 30 40 JHEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1C 18032209 VMDPAZZHRVIKEL-SVMVAKDDSA-N 450.564 3.899 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 20219813 BCXLYUFCZJSWJQ-QHCPKHFHSA-N 494.544 3.989 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20263099 IRNQRQNRYBYMJY-DEOSSOPVSA-N 464.562 3.694 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1 20561533 BNWHBTYZZQZKBY-JFJYTDJESA-N 485.577 3.668 30 40 JHEB CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccc(C#N)cc3)C[C@H]2C(C)C)CC1 30882031 AWILYAPIDRENOI-QKDODKLFSA-N 492.664 3.794 30 40 JHEB biogenic,in-vitro COc1ccc(/C=C\C(=O)CCN2CCN(CCC(=O)/C=C\c3ccc(OC)cc3)CC2)cc1 31872182 UBGZRFOVNGZRIX-UIYSNZQUSA-N 462.590 3.966 30 40 JHEB CCOC(=O)c1sc2ccsc2c1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 36394415 QSRXEIIBGHPYPK-UHFFFAOYSA-N 475.617 3.518 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307352 BDEWBGHUIKSODB-NZEUXEMISA-N 457.017 3.920 30 40 JHEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 101311753 FGFJQBSRVKZQBH-KJGGWEKISA-N 472.432 3.736 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 102522986 FDRMGJGKJQYRNA-ZHHPLPSFSA-N 462.525 3.693 30 40 JHEB COCCn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919137 ZRQSSYZKKOBJBL-WMMMYUQOSA-N 469.545 3.514 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC 205678725 CPKYWGPNKXVFFJ-NTEUORMPSA-N 456.314 3.622 30 40 JHEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408769833 PKPKLWRMIFREMN-FNGUVFISSA-N 499.013 3.525 30 40 JHEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 3374213 NLKJHRAKFMMSCF-OAQYLSRUSA-N 489.395 3.947 30 40 JHEB CC(/C=N/n1c(=O)[nH]c2c([nH]c3ccc(Br)cc32)c1=O)=C\c1ccc2c(c1)OCO2 4470094 IKBSWLIMHXNGQZ-VUGLXNDTSA-N 467.279 3.600 30 40 JHEB CC(C)CCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O 9593936 AHBQCNLROBIJTP-UHFFFAOYSA-N 470.576 3.650 30 40 JHEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(N(C)C)cc2)c([N+](=O)[O-])c1 9613274 AGEWUZRVHITRGO-HZHRSRAPSA-N 469.523 3.916 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 9672947 DHWPOWONYQDRSR-PDXHDDNESA-N 454.567 3.709 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 10022234 ATCKCFABGRDUQC-UHFFFAOYSA-N 465.579 3.891 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 17138534 ORZCSGVZPMCBKW-VWLOTQADSA-N 494.588 3.783 30 40 JHEB CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cc(C)ccc1C 96306007 XQFVNSLDRFSHHA-XMSQKQJNSA-N 473.558 3.768 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc2c1OCO2 96335807 VNIKNCHCIQRNDM-IBGZPJMESA-N 450.472 3.659 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(NC(C)=O)ccc21 100704020 DDFOQVCRNBVAHW-QOCHGBHMSA-N 475.311 3.640 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 100973017 WRBLOAGUXMLISH-JQBIEYAESA-N 480.011 3.940 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316338 OOKHDCKTJHPMDU-DGJSXLQFSA-N 464.996 3.583 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919632 XFYNEHAGGSXFCH-KRUMMXJUSA-N 485.544 3.778 30 40 JHEB NC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409286214 YHYOIJAMQFWKPU-UHFFFAOYSA-N 483.912 3.752 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC 409358601 MEEXRNZZQYRLBR-YVLHZVERSA-N 476.432 3.800 30 40 JHEB CC(C)/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C(C)C 101772070 IKBFEJPXJAWXFN-RMYFCYLKSA-N 459.353 3.737 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 102605151 KNJFDBVEPVDYFR-MRJHHRETSA-N 458.942 3.818 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 2705072 CGACINNNNBOWMM-DNOBIOAJSA-N 478.520 3.802 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2F)cc1 22502365 JEYIXWITERJYKX-OAHLLOKOSA-N 497.504 3.691 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(OC)c1 797860 ZQKKALIAPNPBNU-LJQANCHMSA-N 469.877 3.553 30 40 JHEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)c1 12273704 DCRBLBMBXUOHMV-AATFJMSOSA-N 469.541 3.797 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)n(Cc2ccco2)c1C 9882330 NXJDBSHTLXKQSN-RUZDIDTESA-N 490.541 3.729 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc(F)cc1 409406107 JLFDHINXFCIVCS-KLDKWKSESA-N 479.464 3.853 30 40 JHEB CCN(CC)CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 6144398 VDKFZAMDUFKYQQ-UHFFFAOYSA-N 450.564 3.512 30 40 JHEB CCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222981 WDYHUPOPJJOXEZ-BYNJWEBRSA-N 455.518 3.769 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 9476637 YVUWPMHJCOWDIM-KHEAKSIKSA-N 461.264 3.872 30 40 JHEB COc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 409010811 LPOFNZTWKLHNHY-MYYYXRDXSA-N 467.547 3.642 30 40 JHEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)O 409066912 DGJQMLGFHVOIAT-UHFFFAOYSA-N 451.519 3.978 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33616766 HFSAERGGGLQCEA-GOSISDBHSA-N 486.623 3.787 30 40 JHEB COc1ccc(CNC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1 33317830 NZONGBORKZBNBK-UHFFFAOYSA-N 458.587 3.929 30 40 JHEB COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)C(C)C 524729805 JTNHPNWIIQPTMN-MNDBLIDSSA-N 466.914 3.927 30 40 JHEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20263491 YWTPZCQUAYQRAU-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1 2637022 BYQBOLSBFFHGGM-UHFFFAOYSA-N 469.510 3.919 30 40 JHEB CCn1cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c(=O)c2ccc(C)nc21 3361077 OQUOMOYWBXLXMQ-UHFFFAOYSA-N 462.560 3.993 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 9209601 ULFZUCIPZXDAEP-QFIPXVFZSA-N 470.591 3.693 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222289 DJFXJYNBZIDLHZ-QUPMIFSKSA-N 475.936 3.650 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C 13282747 UIAOBGXOOWAAHZ-HSZRJFAPSA-N 490.560 3.982 30 40 JHEB O=C(C[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O)c1ccc(Br)cc1 16737656 DBLGHKCBAVBSNW-OVEPSTSESA-N 461.297 3.552 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1OC 19938482 RRRWFJPPLSMIKH-NSYGIPOTSA-N 494.588 3.947 30 40 JHEB N#Cc1c(CCCNS(=O)(=O)c2cc(Cl)ccc2Cl)nn(-c2ccc(F)cc2)c1N 32911913 BEJAIDKAKVOENP-UHFFFAOYSA-N 468.341 3.683 30 40 JHEB O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 33530395 IMUYIQYDWNBPOS-FMIVXFBMSA-N 477.586 3.752 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F 102746177 URWYXTZEXVNWHJ-JBCNATCCSA-N 453.445 3.682 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1 102863501 HNXNFLFESNUABK-LFVOPCPISA-N 460.324 3.834 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102873673 RKLSOECEOCFVLT-ZHHPLPSFSA-N 479.508 3.942 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102888497 GCSDBYCJVWTXTH-SBXHHDGASA-N 473.529 3.729 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 3378948 YYGMXLIUNZFPFM-UHFFFAOYSA-N 463.515 3.569 30 40 JHEB CCOc1cc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)ccc1O 6089708 MRFALKWVNBEWSF-MFKUBSTISA-N 463.542 3.619 30 40 JHEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219653 BKIRLRRJQGLMNR-XMMPIXPASA-N 460.530 3.625 30 40 JHEB COc1ccc([C@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 33821831 FSDQMRLYHLHGGW-DAMQTCOWSA-N 479.536 3.950 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 34828484 MPYLGRCVBMZYFR-GOSISDBHSA-N 479.606 3.932 30 40 JHEB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 36447015 GHUNBPUTNNVRPB-VWLOTQADSA-N 474.586 3.553 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(Br)c1OC 59436951 WWFRHMPFEYVJPA-GIJQJNRQSA-N 478.162 3.541 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1 101101138 AGVHFAIHUURORG-MRJHHRETSA-N 485.378 3.593 30 40 JHEB COc1cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408564942 GSKVIRRETZFCHR-CNOGLUJGSA-N 484.512 3.714 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1 409327186 QVYYTDJUAMONEG-UHFFFAOYSA-N 461.272 3.616 30 40 JHEB O=C1CCCC2=C1[C@H](c1ccccc1Cl)n1c(s/c(=C\c3cccc([N+](=O)[O-])c3)c1=O)=N2 3167018 ASCBZWIVMZHLFX-JCAJYURWSA-N 465.918 3.530 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 4766419 ZMPRRAIYBIUMFA-NZCIYTFRSA-N 483.561 3.890 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4cccc(O)c4)n3)c2)C[C@H](C)O1 9358821 WMJLSJGIRVOJPV-SWOZNEQSSA-N 472.592 3.760 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9422619 GIYIVKFUKDKPBD-DOZGJOANSA-N 488.631 3.718 30 40 JHEB CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Br)cc1 9846462 SFLJFYGNJMCPCI-GTOLFZDISA-N 462.325 3.737 30 40 JHEB C=CCN(CC(=O)Nc1cc2c(cc1Cl)OCCO2)S(=O)(=O)c1cccc(C(F)(F)F)c1 10858517 XAMDMRIJYLRRHZ-UHFFFAOYSA-N 490.887 3.945 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC 16734798 XELCZPLQOGJNCA-QHCPKHFHSA-N 467.518 3.883 30 40 JHEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OC/C1=N\NS(=O)(=O)c1ccc(C)cc1 17198231 KSRKEKMARNDCMG-JJIBRWJFSA-N 484.361 3.853 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 20101285 IJBGDBHZDJSQDJ-OAQYLSRUSA-N 458.942 3.974 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 20280608 WORWIAMMZVCYMO-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB COc1ccc(OC)c(CN2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1 22846084 PBIQZLRVQYVFEM-UHFFFAOYSA-N 468.623 3.662 30 40 JHEB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 49590325 XFDVMOIPPIHMHD-FQEVSTJZSA-N 489.626 3.904 30 40 JHEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)c1 408537012 UINBATHIULDKMQ-ZDUSSCGKSA-N 450.676 3.713 30 40 JHEB COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1cccc(C)c1C 409257182 RODURTOWTGELTA-UKWGHVSLSA-N 454.264 3.742 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4c(c3)COC4=O)C(=O)C[C@H]1C)C2=O 604404022 IIXRFGSFUHHQSD-SWYCHHICSA-N 497.887 3.516 30 40 JHEB biogenic COc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)c1OC 2098179 BXWKMFIHGDQMFB-FIWDHQDFSA-N 494.551 3.904 30 40 JHEB biogenic N#C[C@@H](C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1 6143199 FNUCQXFOJSIHGE-HXUWFJFHSA-N 451.935 3.972 30 40 JHEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1 6143476 DXINSLKYPIWPAY-HSZRJFAPSA-N 452.526 3.743 30 40 JHEB CC(C)OCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9215762 WKFNMTYTZSGENE-QUPMIFSKSA-N 475.936 3.730 30 40 JHEB CSc1ccc(/C=N/OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1 9452896 WMVPYDDGNBKGBD-BUVRLJJBSA-N 474.608 3.649 30 40 JHEB C=C(COC(C)=O)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 12364522 AMVFRGVZAARECK-SFHVURJKSA-N 450.443 3.792 30 40 JHEB CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 96286705 FBZXTCSDQCEXNH-GWAYXRLQSA-N 483.659 3.767 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974041 VGKHUGNBLGTALU-PZDISWOBSA-N 495.376 3.708 30 40 JHEB Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C 101163562 HLHAXTJLIMYSKL-KRUMMXJUSA-N 469.545 3.694 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 101307397 VNZYCXUDQCPIDZ-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@H]1O 104222018 NCDCQUOIFZQRBY-CPPMQADQSA-N 481.630 3.773 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 409131454 JMNXKXCMPZDERM-QFIPXVFZSA-N 460.486 3.610 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O 409297168 SFCPSOFVAVSSJT-UHFFFAOYSA-N 491.773 3.856 30 40 JHEB C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O 2668265 UDFCFKJHLSAREN-AQTBWJFISA-N 464.572 3.702 30 40 JHEB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC 3378675 FYCULJSPYXSJCU-UHFFFAOYSA-N 483.864 3.870 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9072292 AWZSMKAOKKLRHC-OAQYLSRUSA-N 453.495 3.524 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 9672767 RJGYGRAMFSJMLH-RDBACFOTSA-N 477.941 3.620 30 40 JHEB N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 12785745 MPIJKTNIDAOQNZ-FQEVSTJZSA-N 457.602 3.789 30 40 JHEB N#Cc1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 16048007 SFXDZRAWHNTPFH-UHFFFAOYSA-N 451.573 3.590 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2C)n(-c2ccccc2)c1=O 16779038 BZCICPCVGUZTRR-YWQGPNTMSA-N 481.577 3.748 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1 23796964 FGQRUJJWJBETIK-UHFFFAOYSA-N 462.557 3.823 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32505139 VJIPVEWCOHVQEK-JFOZHCFESA-N 455.388 3.838 30 40 JHEB Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c2ccccc2n1 33416242 SSIOTXKMKIJECI-UHFFFAOYSA-N 494.573 3.590 30 40 JHEB C=CCn1/c(=N/C(=O)c2cccc(OCCCCC)c2)sc2cc(S(N)(=O)=O)ccc21 100874770 OWGXKNQULIQOAC-GYHWCHFESA-N 459.593 3.846 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1 101164018 VJRYBFSQDVRYNQ-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101309355 NCRLEOWECCYVOT-RRQHQGNBSA-N 464.996 3.637 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)cc1 101316558 JPTULRFMTFGEGI-KDAGDKNYSA-N 458.605 3.663 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 102556118 OJZQMJGWMPZRPS-NXLSWJSLSA-N 457.530 3.644 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 102602722 SKFKQSXKRVHADS-YDJIHCHBSA-N 479.514 3.643 30 40 JHEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(O)c(I)c1)CCCC3 408732222 PNUJDMKGUDZTIT-DNTJNYDQSA-N 451.289 3.529 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Cl 409077305 DTUUKWTWHNGJGK-UVTDQMKNSA-N 454.331 3.963 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O 3291436 LAAYJSGVKVPUPY-UHFFFAOYSA-N 470.982 3.803 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(CCc4ccc(OC)c(OC)c4)CC3=O)n2)cc1 13550221 SOCVJCOAZHXHGG-UHFFFAOYSA-N 451.548 3.591 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20025016 OBMSSNADUVRNDU-OAQYLSRUSA-N 485.378 3.668 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 20233401 RZHYYNSZRUIPNZ-HSZRJFAPSA-N 450.535 3.790 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32634993 MYFLPROWAYCSPE-PKBLUPHSSA-N 497.411 3.822 30 40 JHEB C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OCC)ccc21 100874095 XHCZTDFGUQXRCS-VHXPQNKSSA-N 456.520 3.832 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975506 DBPKRXOGFKFFJU-LRWZUSMTSA-N 465.984 3.686 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301441 YADTXILTBIDZGA-WGAFTOFOSA-N 471.648 3.685 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C 102175549 VETMNUJWHFURHT-NPJIAGGLSA-N 493.604 3.569 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 102876585 JLHXWWBUFBZBCE-AYWGPLOBSA-N 460.486 3.729 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O 408810822 JQPWHZBNCPCSES-SFQUDFHCSA-N 453.292 3.744 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc12 9123578 GQRSQCJKTJVHOK-MRJHHRETSA-N 479.489 3.723 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 9160188 RSWNYUXHZSPHPB-DEOSSOPVSA-N 482.552 3.771 30 40 JHEB CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Br)cc1 9846461 SFLJFYGNJMCPCI-RHNCAKJLSA-N 462.325 3.737 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)NCCCCCc3nc(-c4ccc(OC)cc4)no3)cc2C1=O 10102044 DIBKSWJEOKKXSB-UHFFFAOYSA-N 474.517 3.670 30 40 JHEB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc2C1=O 11225002 XUSNHOSPOLIHLX-QGZVFWFLSA-N 459.502 3.684 30 40 JHEB CCOC(=O)[C@@H]1CCCN(CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)C1 11865138 NDZNKTHCJRJZMB-YPFLROGLSA-N 451.519 3.965 30 40 JHEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc(C(N)=O)cc2)cc1OC 13008661 LTGDOWKBDMAPBG-SNMYMPMCSA-N 450.535 3.580 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC)cc1 13843769 YJUOSBIULCDUAM-DJOYVXLESA-N 460.577 3.947 30 40 JHEB N#CCCN(C(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccc(F)cc1 14634080 RRAPPZUYBQVTJB-UHFFFAOYSA-N 476.599 3.824 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 16729497 IYLTYBHVLRWCII-QFIPXVFZSA-N 456.514 3.763 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20083608 MCQZXTOISRTGOC-QFIPXVFZSA-N 499.405 3.922 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20219411 VZIGYKUOKHCEKO-HSZRJFAPSA-N 494.544 3.989 30 40 JHEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 32777034 IERYTRWWUOPNEC-UHFFFAOYSA-N 450.008 3.885 30 40 JHEB COc1cccc(/N=C2/S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1 100369536 BAPDGXJHYCMEFD-UFIXSJTLSA-N 495.342 3.890 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 102175464 HBLFDQBUFNTHAZ-ZHHPLPSFSA-N 481.549 3.921 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1 102861561 CDTJGZKNILRFNZ-NXLSWJSLSA-N 474.561 3.563 30 40 JHEB C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 409068820 ITXCWVSEHDXHIS-UHFFFAOYSA-N 485.334 3.905 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC 409142254 XFPPYVVWQWLXAF-KRWDZBQOSA-N 478.339 3.877 30 40 JHEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 2430760 RRUVNLUSZMEYME-LGJNPRDNSA-N 462.922 3.930 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 9068006 MYEQRBKHUFHCCO-HSZRJFAPSA-N 490.512 3.895 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 9244210 OUXKIKZWZVWXSM-SBXHHDGASA-N 480.561 3.729 30 40 JHEB C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1 12782338 QNBQDAPOBHUFNE-IBGZPJMESA-N 451.527 3.979 30 40 JHEB C[C@]12C=C/C(=N\OCC(=O)N3CCC[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 12878223 UGLGICFLCZEICT-BWFHJQGJSA-N 470.610 3.924 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 16729467 XYBDPEHYRPVWSL-DEOSSOPVSA-N 498.551 3.534 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC 18200896 ZQWOSVBVBAKTGE-GYCJOSAFSA-N 462.506 3.728 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1OC 20149960 JCVJVLBUEJASHO-OAQYLSRUSA-N 450.491 3.590 30 40 JHEB Cc1ccccc1-c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 21704625 PPFASEFASZLRNZ-UHFFFAOYSA-N 492.026 3.761 30 40 JHEB O=C1CC(c2ccco2)CC(=O)C1=CN[C@H]1CCCC[C@@H]1NC=C1C(=O)CC(c2ccco2)CC1=O 100131528 NZTNHFQZVGXRPL-OWXVKCJTSA-N 490.556 3.862 30 40 JHEB CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973914 VHJUPJCBIAXCEY-FMIVOPDJSA-N 451.913 3.929 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101055910 RMJHQIYTIIHQQV-KVRJHDBSSA-N 459.431 3.713 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C 102497428 QBZBODGDLXHIST-HFEWCJDKSA-N 476.533 3.517 30 40 JHEB NC(=O)CCn1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 409219457 MVDSSCKNFCDBCU-VJSJDFBDSA-N 488.547 3.743 30 40 JHEB O=C(Nc1nnc(/N=C/c2cccs2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1950966 MAMRYVXIKVIJQR-DEDYPNTBSA-N 461.594 3.777 30 40 JHEB COc1ccc(-n2nnnc2SCCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9217244 CSHIKMRYUNEESZ-UHFFFAOYSA-N 454.581 3.994 30 40 JHEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 9334439 LZNNHVXPODURCC-WOOAAIBNSA-N 461.331 3.962 30 40 JHEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 9548475 VNKVGHISXNFXBB-XMMPIXPASA-N 479.558 3.720 30 40 JHEB N#Cc1cccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 15865234 NVHMCBRBBLJLJS-UHFFFAOYSA-N 450.907 3.607 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O 15952884 VSVVESFCRKIMBV-XMSQKQJNSA-N 453.491 3.557 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 17138413 MFHALLAIWODLRL-QHCPKHFHSA-N 460.486 3.891 30 40 JHEB biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20518963 OUSIXWOHBKBUPI-GKVSMKOHSA-N 494.588 3.947 30 40 JHEB N#CCCN(C(=O)COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)c1ccccc1 20854900 WCJQIVRQNNMVGY-DHIUTWEWSA-N 459.546 3.872 30 40 JHEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 27018003 URPOGFGLCFWOSC-HSZRJFAPSA-N 489.488 3.813 30 40 JHEB N#Cc1cccc(COc2cccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(N)=O)c2)c1 32289883 ZYFCFUMSLOXTNZ-DEOSSOPVSA-N 453.502 3.837 30 40 JHEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 40978244 MGLUKMHALQYISE-UHFFFAOYSA-N 468.535 3.569 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(Br)c2)S/C1=N/c1ccccc1 100298806 HLGAZVJNUHHJOI-ZXMQTSGQSA-N 460.353 3.937 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299191 YEHNNBAPCYTEDD-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C 102723044 DXNSUZJWJIUHPZ-GROYHEBESA-N 498.513 3.783 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1F 102740613 XOABDOPRVMFBAY-JBCNATCCSA-N 453.445 3.682 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 102927389 NDGOJODKFQKWKR-IYGWJSLMSA-N 464.562 3.869 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC 103011498 AYEJPDFKNCGRBC-KNXBSLHKSA-N 497.569 3.699 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 222853775 VPFOZOGJFOJJGN-AWEZNQCLSA-N 473.045 3.650 30 40 JHEB CC(=O)Nc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n[nH]2)c1 408637618 LSODHEHCTHQCRU-UHFFFAOYSA-N 452.565 3.973 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OCC 408790484 SEJSWIWQRYVPSO-XDHOZWIPSA-N 498.919 3.685 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-n4cnnc4)c3)C[C@H]1C)C2=O 604404288 BHHWYGZKWLLQPI-OZAJXLCCSA-N 480.908 3.857 30 40 JHEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(N)=O)c2ccccc12 1531276748 YAIZZUPLGOFCCC-RPPGKUMJSA-N 480.366 3.742 30 40 JHEB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1 3229248 AMBYHYRIRNRXPH-UHFFFAOYSA-N 477.542 3.615 30 40 JHEB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)NC1(C#N)CCCCC1 12630920 NUNRAFZARCBRKS-SFHVURJKSA-N 498.605 3.792 30 40 JHEB Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NC(=O)Cn4c(C)cc(C)c(C#N)c4=O)cc3)CC2)c1 21354812 BOHXOKQTOINMGC-UHFFFAOYSA-N 497.599 3.555 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32635014 HKGPBUBBNFAGFJ-YZSZHRGGSA-N 463.394 3.626 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 101302534 JAMJJZGHDLQCAN-NPKXOGHUSA-N 458.605 3.663 30 40 JHEB Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101309920 HFBQYFODMAIOCS-VDIKGSQVSA-N 464.996 3.637 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4Br)n(CC(C)C)c3nc12 102470792 LAUZFVGEAJJHNJ-HFTWOUSFSA-N 490.361 3.989 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1 102549846 JZLBQCMKTHJPQD-AYWGPLOBSA-N 467.518 3.705 30 40 JHEB O=C(C[C@@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 102962273 CKXYNXWBJXSRRE-LGADCTONSA-N 490.988 3.772 30 40 JHEB Cc1cc(C)cc(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 103027022 JXCUYSZVYACHMN-LBNMDVIHSA-N 461.609 3.584 30 40 JHEB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1 260728505 BVENETRXQBDROF-INIZCTEOSA-N 473.982 3.943 30 40 JHEB CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC 409279956 IDBYTJQGXJBJIC-UHFFFAOYSA-N 488.338 3.554 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N 409280001 JFDJCHIIXVLKIS-UHFFFAOYSA-N 470.283 3.975 30 40 JHEB CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OCC(N)=O)c1 409293387 YCIWMCFCSUYPMW-UHFFFAOYSA-N 481.512 3.622 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)s1 9008744 GVEAYWLFVUZOJQ-MRXNPFEDSA-N 464.385 3.662 30 40 JHEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n1C 9257473 OBNCYPXICPORCL-INIZCTEOSA-N 454.556 3.583 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nc2ccccc21 9507944 SWXAOAVCGINHKY-UHFFFAOYSA-N 459.549 3.896 30 40 JHEB C=CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(F)cc2)CCCC1 12625522 QNJVKNGUMHVTNW-UHFFFAOYSA-N 463.509 3.778 30 40 JHEB 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]1CCCCNC1=O 12660861 MCPMIWGRLMMYAQ-DRUSAINKSA-N 498.664 3.995 30 40 JHEB biogenic COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc1 12888246 NCQYQQCGSLKVKP-YQNSVDCASA-N 473.481 3.502 30 40 JHEB biogenic O=C(CN1C(=O)/C(=N/N=C/c2cc(Br)ccc2O)c2ccccc21)Nc1ccccc1 13550283 XZIWNEDIJUEDEI-UAWVNPCDSA-N 477.318 3.963 30 40 JHEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1 18198988 DZANNHDMSMNZPV-HJPURHCSSA-N 461.522 3.692 30 40 JHEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(F)c(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2 18200357 QIVRHMLHKLUXGZ-QFYYESIMSA-N 472.270 3.516 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1OC 20188855 JHVFCDZDXZJPOX-OAQYLSRUSA-N 456.514 3.763 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1 20219357 SBGZOIYYHBEDDD-FQEVSTJZSA-N 473.595 3.790 30 40 JHEB C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC 26533911 USIWZOIBJOSDQV-LDADJPATSA-N 470.348 3.702 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCc3c(sc(N)c3C#N)C2)c([N+](=O)[O-])c1 40018064 OPLMYXHEZQEZQM-UHFFFAOYSA-N 483.575 3.888 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102725202 GPHBYMJLLKCRRO-MRJHHRETSA-N 450.447 3.635 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)cc(I)c2O)nc1 408750945 UKBZGNSYHREIPD-FZSIALSZSA-N 463.029 3.509 30 40 JHEB COc1cc(Br)cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)c1O 408820206 UNQZCCPYWLVWSY-AUWJEWJLSA-N 450.270 3.963 30 40 JHEB CNC(=S)N/N=C\c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 409213365 SZWUEXKOFTWYQQ-FBHDLOMBSA-N 469.348 3.615 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409350771 VWWMKXSDTRQGBN-MRXNPFEDSA-N 479.562 3.693 30 40 JHEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)CC1 604430973 OPJXHMWOKCFUKI-UHFFFAOYSA-N 481.516 3.515 30 40 JHEB COC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC 1531382596 AOFWMVMOTKSXSC-DCMOEJRUSA-N 457.486 3.895 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1 838634 TUJCJIQCHQXFJV-GKVSMKOHSA-N 479.529 3.953 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OC 16195336 CDEUYOHWKUNUHD-DHDCSXOGSA-N 455.810 3.776 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20229768 ASWIXQKPQNCJCD-NRFANRHFSA-N 458.942 3.887 30 40 JHEB COc1c2c(cc3c1[C@H](C#CCOc1ccc(Br)cc1C=O)N(C)CC3)OCO2 20411220 ZMTAAPYHMJABGU-KRWDZBQOSA-N 458.308 3.610 30 40 JHEB biogenic Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175343 ALEFJFMSGCBJTE-NPJIAGGLSA-N 496.579 3.923 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c1 102933093 PZCPVCYXGOYVES-AYWGPLOBSA-N 460.486 3.729 30 40 JHEB O=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@]3(Cl)C(Cl)=C(Cl)[C@](Cl)(C3(O)O)[C@]12Cl 104262482 YYBHXXWZEXYZIP-BGZDPUMWSA-N 453.747 3.566 30 40 JHEB CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408565680 LRXYKWKCNWDGOT-OLLUBJOZSA-N 454.486 3.659 30 40 JHEB C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O 409193707 LKYSUZBZABYQLP-CAPFRKAQSA-N 462.502 3.548 30 40 JHEB CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(N)=O 1775964130 SXXGKYHZSMYCJR-PSENDNTCSA-N 474.985 3.850 30 40 JHEB biogenic,in-vitro COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc12 9271489 KGWHNQWNXVDBKX-SBXHHDGASA-N 490.556 3.894 30 40 JHEB COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2ccc3ccccc3c2)cc(C#N)c1=O 13164109 CMZIKOKKMZIUSX-UHFFFAOYSA-N 499.498 3.907 30 40 JHEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1 25052919 GGEBJTJOSIRHLO-UHFFFAOYSA-N 462.619 3.621 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O 4787834 KLLYSJBNQHOMOE-ZQQNNKCXSA-N 483.561 3.890 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9271713 CAOHIBJLMRXHGA-NXLSWJSLSA-N 464.562 3.619 30 40 JHEB C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 12539793 UJYCAKDBHDQZTG-JOCHJYFZSA-N 479.606 3.711 30 40 JHEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1OC 12995515 OKAMQGSOOBHTHF-MRXNPFEDSA-N 453.442 3.971 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1 20150167 WAZGTWLQECZSGG-DEOSSOPVSA-N 474.561 3.719 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 32506323 BQEOBMASYROIBK-MAVJWVOHSA-N 454.495 3.550 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C 101318139 KIHFAHAYNDLOSQ-FZVFMAQTSA-N 464.996 3.637 30 40 JHEB COCCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102479464 KYZFHONBONLMAG-ANYBSYGZSA-N 496.354 3.914 30 40 JHEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 408532338 OBLWSDNDVVPKGK-JWGURIENSA-N 479.558 3.763 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC 408807237 GOTNJDKYQNWQLR-NTEUORMPSA-N 459.285 3.989 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409279934 IWEOEBQLWONZAI-LLVKDONJSA-N 478.730 3.943 30 40 JHEB O=[N+]([O-])c1ccc(O)c(/C=N\CCOc2ccccc2OCC/N=C\c2cc([N+](=O)[O-])ccc2O)c1 2382214984 NJWHLGJAKIEHSB-YXHOTNNGSA-N 494.460 3.910 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 653553 CDBKIMZFJKVALI-MSRUFZRRSA-N 451.478 3.613 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 9069405 FNRRBBNVTGZGJC-ZHHPLPSFSA-N 484.980 3.883 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9271712 CAOHIBJLMRXHGA-SBXHHDGASA-N 464.562 3.619 30 40 JHEB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 9613040 MQHHOUZQGMWLPC-UHFFFAOYSA-N 496.589 3.533 30 40 JHEB Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)c1 13029620 AGDAGXLOZJCULA-BGABXYSRSA-N 469.545 3.694 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 16741628 ZQYFALOTDQCFPJ-KFSOKAEPSA-N 479.529 3.785 30 40 JHEB CN1/C(=C\C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C(C)(C)c2ccccc21 32744892 PGSPZFSZDAVBOJ-KQWNVCNZSA-N 468.575 3.509 30 40 JHEB COc1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c(OC)c1 32923233 KTEWRFVXOKMFHH-UCQKPKSFSA-N 464.486 3.587 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OCC)c1OCC(=O)O 59135615 AUHMCKOZBKDLQH-WOJGMQOQSA-N 468.437 3.923 30 40 JHEB COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(I)c1O 59474902 IHQGGFFZAWXHJG-YSURURNPSA-N 498.276 3.887 30 40 JHEB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCN(C)C2 408583712 WXRLHYOSPKJZCU-UHFFFAOYSA-N 452.609 3.541 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC(=O)OCC 408780646 GZWUECZYFRBTTC-FYJGNVAPSA-N 492.528 3.649 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409357206 PJDWHVLDBHFODZ-HNNXBMFYSA-N 466.523 3.594 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)O)cc1 1531180255 QIQAHCNZNITPKD-KSEXSDGBSA-N 458.312 3.802 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1 6445614 WOPJQDIOYHFBCY-JBCNATCCSA-N 458.917 3.623 30 40 JHEB COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@H]43)C[C@H]2C)c1 85888673 KBUPCJZFFJTKRF-WZWVPMSLSA-N 450.579 3.619 30 40 JHEB biogenic CCOC(=O)[C@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F 98042931 UDTMPYZSWBDQRW-LLVKDONJSA-N 459.236 3.771 30 40 JHEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCN(C)C 102897216 VYQDRAIIYCMUDG-ZHHPLPSFSA-N 452.551 3.713 30 40 JHEB C=CCOc1cccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 408617083 FDGVTHIYOMXWRT-UHFFFAOYSA-N 453.358 3.727 30 40 JHEB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)O)o2)c1 408634324 UKHYPZCGCZJIIU-OCKHKDLRSA-N 469.475 3.883 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408931602 NTAUTALDFNZJTR-ZVHZXABRSA-N 477.355 3.987 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 8919374 FXMNDEVNVPODCC-HXUWFJFHSA-N 486.908 3.909 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)n(C2CCCC2)c1C 12823963 IEZCICROXZIVOT-UHFFFAOYSA-N 489.576 3.990 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(O)=Nc3ccc(F)cc32)cc1 13527725 LQPJWWBNKLMOMU-UHFFFAOYSA-N 485.453 3.961 30 40 JHEB COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(F)cc43)c2=O)cc1CSc1ccccn1 13569219 SVWPSSXZDVKEOA-KKMKTNMSSA-N 475.505 3.888 30 40 JHEB N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 14527761 YYIMMNUVOHNSOU-MRXNPFEDSA-N 462.369 3.555 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198163 POPVTOPPMIQJPU-LFPIHBKWSA-N 492.532 3.737 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)c1C 20219530 MMWREMGBCALFMF-QHCPKHFHSA-N 497.592 3.737 30 40 JHEB N/C(=N\c1nc(O)cc(CSc2nnnn2-c2ccccc2)n1)Nc1cccc2ccccc12 20477897 QYVCKOATBRJNMI-UHFFFAOYSA-N 469.534 3.662 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24193093 BUFWZCZUMGYLEN-NDEPHWFRSA-N 493.579 3.965 30 40 JHEB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 28962887 YWAHWXBQLHDIDS-OAHLLOKOSA-N 491.495 3.695 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21 32504925 QOXDREMOAUWDGX-PFXHXHRVSA-N 464.996 3.501 30 40 JHEB C=CC(C)(C)c1[nH]cnc1/C=C1/NC(=O)[C@@H]2C[C@]3(C(C)(C)C=C)c4ccccc4N[C@@H]3N2C1=O 35269575 YOEIOWQHMDDCDD-QCOHQDMGSA-N 457.578 3.847 30 40 JHEB biogenic,in-vitro COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2cc(C)ccc2C)c1 58306452 HJSRPRSAVMJJJG-NRFANRHFSA-N 463.486 3.756 30 40 JHEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C(C(=O)OC)=C1C 59959611 AMZDBJDENWZLBW-MPGAHLTBSA-N 460.530 3.801 30 40 JHEB CCN(/N=C1\C[C@H]2C=CCN(C2)C(=O)Cc2c1[nH]c1ccccc21)S(=O)(=O)c1ccc(C)cc1 73354486 SHXWWHSGFHUFOE-PJJNDMSDSA-N 476.602 3.852 30 40 JHEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 100914881 SWDNLVJVNOMMMY-BDTNDASRSA-N 455.470 3.556 30 40 JHEB CCCOc1ccc(N2/C(=N\C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC 100937249 BENMSCMVRRTJDL-STWLBSENSA-N 454.614 3.666 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 102801105 WYVRVEFOIFSOCO-JBCNATCCSA-N 482.945 3.922 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102866024 HOVWHWDAROQYEB-SBXHHDGASA-N 482.577 3.871 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 408813637 OMQUGYWLQPWHPO-GZTJUZNOSA-N 499.317 3.535 30 40 JHEB C/C(=N/OCC(=O)NCCCCCCNC(=O)CO/N=C(/C)c1cccs1)c1cccs1 8387043 SAFHIKNZAWZUNO-MFYXSQMNSA-N 478.640 3.784 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)s1 8859460 HNLDHPMUPINUBN-LJQANCHMSA-N 475.998 3.714 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C 9292880 LATFXVWNKKHDCN-HSZRJFAPSA-N 489.528 3.990 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 9396706 YIYNTTDNWLLPEZ-UHFFFAOYSA-N 456.499 3.684 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1[C@@H]1COc2ccccc2O1 9831826 BOFASPZPFDNDBW-NRFANRHFSA-N 491.573 3.600 30 40 JHEB O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccccc3Cl)n2)c1)N1CCOCC1 17252138 AFXCMYFVCNUFEP-LPYMAVHISA-N 462.984 3.930 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 20219421 LUKDCOPWANWMTN-JOCHJYFZSA-N 464.518 3.980 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1 20327623 CXIVISNNYVERED-HSZRJFAPSA-N 495.532 3.676 30 40 JHEB Cc1cccc(C)c1N(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O 27228866 OSSIZXKBSZXILW-LJQANCHMSA-N 450.560 3.880 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2OC)[C@@H]1c1ccc(OC)c(OC)c1 32609552 IUFYNFDEDHCYHU-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2OC)nc1C 102696626 GVWANAFIIUZKGB-SELCWUDQSA-N 464.499 3.873 30 40 JHEB O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@H](O)c3ccc4c(c3)OCO4)c(O)nc2c1 102917406 CZLSLCSHFUTIIE-JQYNYKRXSA-N 459.418 3.522 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 408702965 WXTKEQJOAKWTHB-FQEVSTJZSA-N 469.450 3.896 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC#N 408772418 OXZXIILYHIQFIU-OQLLNIDSSA-N 460.273 3.961 30 40 JHEB N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)CC1 500261864 XOIXLIHMIXVIOK-IBGZPJMESA-N 486.551 3.838 30 40 JHEB C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(C)(C)C 4212884 PQVDYPCHUGFHAR-PKWREOPISA-N 490.612 3.883 30 40 JHEB in-man COc1ccc(/C=N/Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)cc1 8386695 UBYFHHWBLUPJHK-ZVHZXABRSA-N 453.934 3.868 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(OCC)c(OCC)c(OCC)c1 9119737 LMKISDQKMPEAPS-UHFFFAOYSA-N 462.524 3.932 30 40 JHEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)ccc3OCC(N)=O)S2)cc1 9720922 FJESHNPKVYBWBH-YVLHZVERSA-N 460.353 3.767 30 40 JHEB COc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 12538116 VUQKFCUWMFZFDS-LPYMAVHISA-N 470.463 3.548 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 12778950 RSHXDTDZPKDOPV-LLVKDONJSA-N 455.927 3.525 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32503921 KURIDZGEOMUBSX-CWGLBDHTSA-N 485.414 3.846 30 40 JHEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 32776999 UBQPSOZVKOSGNN-UHFFFAOYSA-N 450.008 3.885 30 40 JHEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1 44167580 FNHGTAVYZVEJRL-UHFFFAOYSA-N 458.518 3.767 30 40 JHEB CCOC(=O)COc1ccc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1Br 44835501 UUEVVROSNZLQLI-AUEPDCJTSA-N 461.316 3.559 30 40 JHEB C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21 100162616 LWGMZSXGBRSPCX-AUHTVUCRSA-N 477.564 3.825 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc([N+](=O)[O-])cc1 102503255 SYJWRHLSHLWDQL-BUANBSPESA-N 491.548 3.705 30 40 JHEB CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O 203637142 AWXNPZGFWJJEAZ-UHFFFAOYSA-N 478.398 3.636 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Br)ccc21 408577637 QCUWYTWGKKRKOK-UHFFFAOYSA-N 489.757 3.990 30 40 JHEB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1 408728496 NLQGDXUAGOZQRL-OJKWPBSESA-N 451.478 3.536 30 40 JHEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409404705 LUXDZCQLYSBJNC-INIZCTEOSA-N 473.485 3.815 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C[C@H](C)O1 9443885 CIUBUPYLUSXTCY-GJZGRUSLSA-N 459.593 3.549 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1 9503197 RVJOXHDNASAHNF-VLIAUNLRSA-N 466.519 3.825 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CCC)c2ccccc23)cc1 9557101 IHGWSPAKIUXEQK-MUUNZHRXSA-N 490.556 3.777 30 40 JHEB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)C)c1 13145794 OJEXRWOZKYMSTJ-BZNKKWMXSA-N 494.588 3.882 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc([N+](=O)[O-])c1O 14408174 MQYRDFOKRZXFNT-GPXHACCBSA-N 483.480 3.925 30 40 JHEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1 15316890 MVFAYBXRAICIJN-UHFFFAOYSA-N 452.580 3.975 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 15319932 OYWJODSMLODSRH-ZSSMMQHUSA-N 457.574 3.624 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1OC 20308980 ZPANSVMHLQDLBA-QFIPXVFZSA-N 488.968 3.983 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCO2 24987212 PCFWGSKMOKPTFZ-UHFFFAOYSA-N 495.561 3.911 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)n2)n[nH]c1=S 26043228 ZIDCCICTNRNARD-UHFFFAOYSA-N 482.635 3.973 30 40 JHEB COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1OCC#N 40071024 AFTDLESJZDIPMF-YCRREMRBSA-N 473.451 3.614 30 40 JHEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1ccc(Br)cc1 97942979 GVJAZCIGWLTKKD-VZUCSPMQSA-N 460.280 3.657 30 40 JHEB COc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)ccc1O 2107148 QMJFEILZNAYXQM-ISOKIDCXSA-N 480.524 3.601 30 40 JHEB biogenic C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc12 3290941 QBJUXBMQEZGCFS-UHFFFAOYSA-N 476.587 3.773 30 40 JHEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 14408213 NBOZYVYAJBFUNF-KLMSHATBSA-N 480.520 3.855 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 16741848 MCUVRUONJVXYJT-DEOSSOPVSA-N 473.529 3.943 30 40 JHEB Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(C#N)c1C 32986043 GEAURXXSFUBBRD-UHFFFAOYSA-N 480.615 4.000 30 40 JHEB C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@](=O)CC(=O)Nc1ccc2c(c1)OCCCO2 35683098 VUKYZBLDUUDPIM-XIFFEERXSA-N 486.981 3.616 30 40 JHEB C=C1[C@@H](O)[C@H]2/C=C\C[C@@H](C)C[C@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 52429298 NAEWXXDGBKTIMN-KLEPFFIUSA-N 493.644 3.738 30 40 JHEB C=CCNC(=O)C1(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CCCCC1 62626203 ZOBWFWMIKJTXSL-UHFFFAOYSA-N 485.606 3.621 30 40 JHEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 100229418 ZWJVIJDZDBAUJB-DOWDLFMKSA-N 473.485 3.569 30 40 JHEB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccccc1I 408535260 NIQUDMCPCLZCNH-LBPRGKRZSA-N 467.650 3.546 30 40 JHEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccc(Br)c1 408536651 SJDRIWVYQWVNTB-CQSZACIVSA-N 465.101 3.813 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OC 408945603 XAVIBLKVGFSPJU-GZTJUZNOSA-N 453.292 3.912 30 40 JHEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)s1 409333030 AVLXCBSTAJPYOR-TWQSIPHUSA-N 498.380 3.753 30 40 JHEB C#CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 1185955 CJVVKQMWJMKFID-PDGQHHTCSA-N 464.344 3.868 30 40 JHEB CCC[C@@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O 8387252 HNPAAFFCJYLONK-OZNZCJATSA-N 490.563 3.701 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O 9296519 YLGHBQLDMRYAEV-MFKUBSTISA-N 477.525 3.524 30 40 JHEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C 9359951 OUBCUHFBSLUPRG-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccncc1 16138501 AWJWKWPOMFPKLI-UHFFFAOYSA-N 477.331 3.862 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20218927 FDGRPXXWSUXYME-YHZGQTRVSA-N 480.561 3.769 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1OC 20219416 XJFLKYRKPHXUPP-QFIPXVFZSA-N 494.544 3.989 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20289134 SDKPIJSBDGDILH-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(C#Cc2ccccn2)c1 32963736 XRKARJACKJHUKR-NDEPHWFRSA-N 464.525 3.809 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1 96318685 BIVFPLDPSWNIAH-LRWZUSMTSA-N 463.968 3.544 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1 96448478 VJIKKFLIUMIUBR-HAVVHWLPSA-N 482.500 3.730 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 101864272 UIJHORLSXPZXSR-MOBKVPTQSA-N 467.522 3.613 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1C 102926659 GNPISHHCWOOVMW-HFEWCJDKSA-N 477.492 3.964 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC[C@H](C)c2ccccc2)S1(=O)=O 260844113 FHFYYDIGHASRPB-INIZCTEOSA-N 456.564 3.691 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)o2)c(C#N)c1C 408637504 LMEJHBIGDMMUTC-UHFFFAOYSA-N 485.547 3.844 30 40 JHEB C=CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC 408724749 HHHDXZILGNCTAH-XIEYBQDHSA-N 451.575 3.872 30 40 JHEB COC(=O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408931515 MQLZRQQOYMKTBA-YDZHTSKRSA-N 463.328 3.597 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 1130143 WBFYOKXKGPWTGB-NMNUPHIUSA-N 479.504 3.768 30 40 JHEB COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)c1C#N 4106488 CSERLVWWWBBBHW-CCVNUDIWSA-N 489.532 3.889 30 40 JHEB N#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1 8993853 PAVOLWONBFSQRO-UHFFFAOYSA-N 474.995 3.771 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 9045082 MXNISEQRNZVOJG-AYWGPLOBSA-N 450.535 3.633 30 40 JHEB CCOC(=O)C(/C=N/c1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1)C(=O)OCC 9096809 BFULCAIGNWDGEB-AFUMVMLFSA-N 466.519 3.902 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9312806 XSWPUZUWJGLBDO-MZNJEOGPSA-N 496.991 3.964 30 40 JHEB N#Cc1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12 10189440 AVJSCSPLCZOPFD-UHFFFAOYSA-N 491.491 3.974 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1 20065974 HUWBFXXQRMCJKF-QFIPXVFZSA-N 483.521 3.532 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 20190802 GEKIXVXMOPRBJX-ONTRVFCTSA-N 473.591 3.605 30 40 JHEB COc1c2c(cc3c1[C@@H](C#CCn1c4c(c(=O)c5ccccc51)CCCC4)N(C)CC3)OCO2 20411138 JIBXPYQFOXKUME-HSZRJFAPSA-N 456.542 3.850 30 40 JHEB biogenic CCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 30813994 KODMVWGBKAJPTB-SCDVKCJHSA-N 457.668 3.794 30 40 JHEB C=CCn1c(SCc2nc(-c3ccccc3OC)no2)nc2cc3c(cc2c1=O)OCO3 33279712 YSEZSXBQDNDKGG-UHFFFAOYSA-N 450.476 3.662 30 40 JHEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCCN1CCOCC1 102531298 QXXKTPPLZBVWAK-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 102869864 PGHPQZFMOFFKMI-ZHHPLPSFSA-N 452.551 3.945 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)NC1=S 408903604 UFAHFLTUWOYRRB-CXUHLZMHSA-N 487.921 3.649 30 40 JHEB C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)c1 409127297 HCPNJWITNCSULD-ZHZULCJRSA-N 450.491 3.711 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC 2099110 LGQYWURRYMLYSU-VAKHEIKFSA-N 482.352 3.848 30 40 JHEB C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCCC3 9957810 SFLQGTKQPZENHW-OAHLLOKOSA-N 483.615 3.571 30 40 JHEB CCN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)c2ccccc21 12614153 FAKNZJXDFXOFCE-LVWGJNHUSA-N 495.517 3.587 30 40 JHEB CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 12877360 KUOJQAZLNDYULZ-BCIISTATSA-N 487.406 3.735 30 40 JHEB biogenic C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 14133214 VGSXHEADQYDBCU-UHFFFAOYSA-N 452.536 3.951 30 40 JHEB Cc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1N 22079108 FLLJSRNQONCEJF-RWPZCVJISA-N 470.533 3.776 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 59139876 CDHBQNWXNQQZMN-UHFFFAOYSA-N 451.504 3.501 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1 96101589 SWFVFLMYHSXXPX-OAQYLSRUSA-N 453.445 3.839 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12 408625350 XQQBNSNCDRBNDL-NFJKTXFASA-N 458.857 3.998 30 40 JHEB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1OCC#N 408984990 JZKMIIAZTIRSMS-GOSISDBHSA-N 487.379 3.792 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCC(=O)O 409066112 JZJVLWPWLPWSLA-GZTJUZNOSA-N 498.919 3.905 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 409092713 VXZKOLOCRNGFJD-LCYFTJDESA-N 470.341 3.511 30 40 JHEB COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c(OC)c1 409105176 JPQPCFIVHMSQAP-WOJGMQOQSA-N 459.483 3.667 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc12 8837325 MOEZWWDKXQRGTL-ZHHPLPSFSA-N 476.529 3.504 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20218925 FDGRPXXWSUXYME-ZUCPIXAKSA-N 480.561 3.769 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1OC 20233322 PBCYQSWNLSWJBQ-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508169 IYYYEMOTVWESKB-DGACYOFESA-N 458.605 3.913 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(C)=O)CC2)c1 32980244 WNROWQGNALKJGT-UHFFFAOYSA-N 496.416 3.679 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 100951239 KSHIHTXYMWKRQX-KRWDZBQOSA-N 455.536 3.619 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 408702534 ILSIWRSBFMNPOZ-HXUWFJFHSA-N 469.450 3.896 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 408726800 CJFVOCOBPCSBCK-YCIYHOANSA-N 458.857 3.998 30 40 JHEB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccccc1C#N 409034661 NPKUKQYIQGEZNP-IUXPMGMMSA-N 472.364 3.938 30 40 JHEB COc1ccc(-n2c(C)cc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)c2C)cc1Cl 409062759 ALEHMFQREFJUKH-ZRGSRPPYSA-N 458.925 3.968 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9380184 ZBIRXUXQASMUIX-RUZDIDTESA-N 494.588 3.703 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 9412799 JGMXVHHPJRQDEW-SBXHHDGASA-N 457.530 3.644 30 40 JHEB N#Cc1c(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)sc2c1CCC2 9507216 ZPQAUJQJXRELFE-UHFFFAOYSA-N 460.588 3.889 30 40 JHEB N#Cc1c(NC(=O)CCn2nnc(-c3ccc(Br)cc3)n2)sc2c1CCCC2 9586632 DVMJUKWIHAGFTA-UHFFFAOYSA-N 457.357 3.943 30 40 JHEB COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9724696 YLJVQPVEEYZSIV-CYBMUJFWSA-N 454.581 3.992 30 40 JHEB N#CCCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(F)cc1 9963380 FGOZFJKDCLFVQU-UHFFFAOYSA-N 487.487 3.845 30 40 JHEB Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 12650347 DPJUXVXEFJXDPW-MTDXEUNCSA-N 491.571 3.863 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 20149650 ODIJIQBAHJKRQZ-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O 28182440 ZPTFREKWDVYJID-CFRMEGHHSA-N 466.534 3.604 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 32503715 CJIUFUSHACELJX-OLRZEJHZSA-N 469.415 3.833 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1 32507584 IKWGIDGSMZHWMF-SUCZBDQYSA-N 484.521 3.738 30 40 JHEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102501599 RBCOVIBVXVTVLF-AYWGPLOBSA-N 483.996 3.550 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cc2ccccc2o1 102508777 ZLUBUQNHIFPJOT-HOGKFDNTSA-N 466.921 3.840 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)C)cc2)cc1 102867130 KPHGMFBYWMEMFX-ZHHPLPSFSA-N 453.535 3.639 30 40 JHEB CCOC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 148741009 IOXSCSDQQPLKED-UFFVCSGVSA-N 483.258 3.691 30 40 JHEB CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](O)C23CCC3)cc1F 575320587 DNDJSJHQONESDT-LJQANCHMSA-N 478.471 3.928 30 40 JHEB CC(C)NC(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 2191255 NHJVFTJDNKOQCK-HNNXBMFYSA-N 452.273 3.958 30 40 JHEB N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1 9130817 OZNXMTDHYULENN-UHFFFAOYSA-N 481.622 3.774 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4cccc(O)c4)n3)c2)C[C@@H](C)O1 9358831 WMJLSJGIRVOJPV-ZSFSOKOUSA-N 472.592 3.760 30 40 JHEB NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1=O 13573762 CPKUPFJWTAHYKW-OOAXWGSJSA-N 461.934 3.829 30 40 JHEB C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 13769687 BGMBOBFWENOTFP-QEEYODRMSA-N 456.955 3.935 30 40 JHEB COc1c(F)c(F)c(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1F 14249992 BOARJPCFQRVTCL-UHFFFAOYSA-N 487.397 3.566 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 18159039 COFITUBMMUDHRV-DEOSSOPVSA-N 462.546 3.552 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)c(O)c1 20309783 GEEGRXYBVRTEGJ-HSZRJFAPSA-N 468.550 3.718 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O 35898380 SJPWJSOQEIUQRL-DWXWKNJNSA-N 471.550 3.746 30 40 JHEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 36390565 FYYFWFLTHLMCIR-UHFFFAOYSA-N 470.485 3.573 30 40 JHEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)s1 224365302 VAXQZGMYAOIRHM-UHFFFAOYSA-N 473.045 3.650 30 40 JHEB N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1 2362797574 JTSUDVSZJDOOJG-NSHDSACASA-N 459.305 3.530 30 40 JHEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 8779204 QCVYIQYSWYIUTQ-XMMPIXPASA-N 482.552 3.914 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)c1 8996199 NXTWBDCTTHVPFH-FQEVSTJZSA-N 450.447 3.792 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9237393 SIHGWMJGFICPGZ-HOGKFDNTSA-N 456.539 3.841 30 40 JHEB C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc([N+](=O)[O-])cc1 9284932 WNBMPJXAKIDILQ-UHFFFAOYSA-N 480.550 3.503 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1 9428005 HXNVELSQAJEYCG-NRFANRHFSA-N 464.430 3.984 30 40 JHEB CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1 13786993 ZKMBTOXEWFHWQV-QCKNELIISA-N 499.571 3.784 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 19972576 JJBMEPTXYKIAFA-QHCPKHFHSA-N 468.550 3.638 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 20029653 KPBZUWVVGGWHJQ-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCCN1CCOCC1 102531289 QXXKTPPLZBVWAK-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB Cc1nnc(N/N=C(\C(=O)[C@@H](C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N 104285815 UMISVUAVIQYMBX-KOBZZGQPSA-N 467.320 3.559 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC(C)C 409403497 IFKXDZXWMBZVAW-DFEHZGFQSA-N 494.329 3.618 30 40 JHEB COC(=O)/C=C1/S/C(=N\C(=N)Nc2nc(C)c3cc(C)ccc3n2)N(c2ccccc2)C1=O 1740816826 WZLDWOKDPGKDKM-QLLOLPEESA-N 460.519 3.786 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 653554 CDBKIMZFJKVALI-WUIRLBBUSA-N 451.478 3.613 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1 2409525 WAZWRZXEQQHSOW-CCVNUDIWSA-N 458.522 3.611 30 40 JHEB CN(C)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Br)cc2)cc1[N+](=O)[O-] 4046614 KQSOZIDAEBGNMP-UFFVCSGVSA-N 498.301 3.939 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8836220 FSKQTIFUENOKDC-HOGKFDNTSA-N 499.405 3.902 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 8837708 NCAGIHNJESESET-DEOSSOPVSA-N 464.562 3.694 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(C[C@H]4CCCO4)c3nc12 9222222 YHXAFDIUGAATPB-NPXDZRRSSA-N 499.958 3.802 30 40 JHEB COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])ccc1O 9716596 BYCVKYHDMUTEGO-LPYMAVHISA-N 472.479 3.564 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1[C@H]1CCS(=O)(=O)C1 12776874 VHTWMVPRQROOCU-FQEVSTJZSA-N 484.647 3.808 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 20057951 URNDYMXMZNPBOZ-FQEVSTJZSA-N 461.345 3.904 30 40 JHEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1csc(N)n1 22192281 MZUXPGJSEQCONL-UFFVCSGVSA-N 466.932 3.924 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 34713945 PXCSVGRARUEHQK-LBPRGKRZSA-N 462.988 3.796 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 101315735 ABUBFPSOHDUKHM-NUQINZOXSA-N 450.504 3.623 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1 102538442 LQVPYEZHIAGHHW-QOJBNDRUSA-N 497.393 3.697 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102542501 FFWVETBOSIKHGR-MRJHHRETSA-N 467.547 3.864 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21 408579103 MQIUUNLTQPIUNL-UHFFFAOYSA-N 489.757 3.990 30 40 JHEB C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409054802 VLINJYLWWAHHQH-HKWRFOASSA-N 463.511 3.569 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(Br)cc1 409408226 JLVSENRIJJLNQV-SNHGZMDHSA-N 495.329 3.818 30 40 JHEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2ccccc2c1 9139147 FWBIOIVFBACIGC-XQNSMLJCSA-N 454.508 3.605 30 40 JHEB C=CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 9168018 CINNBBDVYCRYMI-HXUWFJFHSA-N 474.652 3.824 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9403395 CLSVPYFVJNJMBU-FQEVSTJZSA-N 450.403 3.681 30 40 JHEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)N(C)C 9634871 YWPYIFJHSSXOFZ-BHGWPJFGSA-N 454.405 3.925 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9850864 BNWKAYGGTYOCAL-KZSGMEKTSA-N 498.557 3.743 30 40 JHEB C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1Cl 11422106 HHROHRJNRZGSCJ-UHFFFAOYSA-N 477.011 3.887 30 40 JHEB C=CCc1ccc(OCCOc2ccc(Br)cc2/C=N/NC(N)=S)c(OC)c1 13898814 XJDNAMOYTGTSTH-YDZHTSKRSA-N 464.385 3.811 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20358583 GWJVRDKDERWPAD-XDHUDOTRSA-N 464.562 3.939 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1O 24192952 GUIYTWDMXGDFCQ-JOCHJYFZSA-N 450.491 3.677 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)[C@@H]1C[C@@H]31 409034418 NMXUHPLLWXIIKW-UTYNBPAMSA-N 474.429 3.682 30 40 JHEB O=C(O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409296694 RAAATKVEQCZXNQ-UHFFFAOYSA-N 450.451 3.698 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc(C(=O)O)c1 409402511 FNTNPJNBCGYONH-CVKIWWORSA-N 486.524 3.842 30 40 JHEB CCOc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2cccnc2)cc1 2628102 WKBWKIVQFDLLFC-HSZRJFAPSA-N 450.568 3.875 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2oc(-c3ccncc3)c(-c3ccncc3)c2[N+](=O)[O-])cc1 6133761 LKEZLVJKQQBHLX-AFUMVMLFSA-N 463.475 3.933 30 40 JHEB C[C@]12C=C/C(=N\OCC(=O)N3CCC[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 8789129 UGLGICFLCZEICT-NWEWDCQVSA-N 470.610 3.924 30 40 JHEB CCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=N/N1CC(=O)C(c2nc3ccccc3s2)=C1N 8991038 BMIJUCYNSPKEBO-KBKYJPHKSA-N 475.530 3.509 30 40 JHEB COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)n2)cc1 9336660 OKMJCLFIUOQHAE-GOSISDBHSA-N 466.567 3.680 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)cc1 9374582 VLBFVLKUMRIRLI-NXLSWJSLSA-N 464.562 3.920 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)c2ccccc21 10339253 NCLWEJQKZZTROO-JMQGSBJISA-N 472.541 3.845 30 40 JHEB COc1cc(OC)cc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1 12321426 PTJGZWUMADQXMD-UHFFFAOYSA-N 453.520 3.561 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1F 13685087 BCGHJEDEFXOWFV-NRFANRHFSA-N 453.445 3.839 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32508100 OIBQZQBBLMFPQF-FBILQTODSA-N 455.388 3.838 30 40 JHEB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34889829 ROYBWTIDOXZLGH-BUHFOSPRSA-N 463.563 3.612 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102540299 BWJCFHIJPPYJGU-NHFXJNLRSA-N 495.557 3.803 30 40 JHEB COC(=O)[C@@H](Cc1nc2ccc(Cl)cc2nc1O)/C(=N\O)C(=O)Nc1cccc(Cl)c1C 104291737 NBNCDUOTPUPHKN-OFBRZPMESA-N 477.304 3.751 30 40 JHEB COc1cc([C@H]2NC(SCC#N)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 408992573 UECRWRYLGPWODW-HXUWFJFHSA-N 452.536 3.882 30 40 JHEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C2=O)c1 409101994 ZVSMLPXKHISMLU-YDZHTSKRSA-N 453.502 3.806 30 40 JHEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br 409371003 CGYRPDDRWDLBBA-UFFVCSGVSA-N 467.345 3.763 30 40 JHEB C#CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409402744 FYVDTOAOHXVUKO-UHFFFAOYSA-N 454.442 3.875 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2806131 ZAZVCFATRGNQGW-ORPRQENYSA-N 488.562 3.504 30 40 JHEB CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 8992139 VRKCDGHBDPUGMF-WSVATBPTSA-N 461.264 3.874 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1 9360324 NHQZNSWWOYSLGI-GOSISDBHSA-N 477.298 3.906 30 40 JHEB COc1ccc(Br)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N(C)C)n1 16186628 WIBCCPLAMKUQND-YDZHTSKRSA-N 456.348 3.767 30 40 JHEB CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(Br)cc3)C2=O)cc1 17750738 DMUDFUIOTUVFDK-FZJZADEZSA-N 475.368 3.771 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1[C@H]1CCS(=O)(=O)C1 23175128 UCEBVFALHFQAEW-REOCQWMISA-N 486.663 3.727 30 40 JHEB Cc1ccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(C)c1 27228853 JVSOUWJXUGTPBX-IBGZPJMESA-N 450.560 3.880 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O 409136885 YULCPQXYUXVIGE-SFQUDFHCSA-N 456.296 3.545 30 40 JHEB O=C(Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21)Nc1ccccc1F 409348089 PAIXBZGXIGGEBW-UHFFFAOYSA-N 455.449 3.717 30 40 JHEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(Cl)cc1 409348677 SANVCFNDEJTMND-UHFFFAOYSA-N 478.892 3.664 30 40 JHEB C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1OC 8855641 KBLPVMIKCRTELM-NRFANRHFSA-N 450.564 3.832 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 9177580 PNBFFWTXXAXDPS-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)C[N+](C)(CC(=O)OC)CC3)cc1 9333721 BXYUDFXLIGOMNF-DHZHZOJOSA-N 480.537 3.561 30 40 JHEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 9424318 IXEWGHRCYDCHSW-DEOSSOPVSA-N 457.482 3.984 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 9672773 BQNRIBQVVXMGTH-LVWPNOBMSA-N 487.618 3.995 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 12757640 NUMWDYYAZGVPEX-DEOSSOPVSA-N 464.562 3.693 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 13427165 QJTIWBWUEKIEPC-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB NS(=O)(=O)c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)cc1 13775307 WUVKSRLPDDNQFV-NUGSKGIGSA-N 467.454 3.604 30 40 JHEB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1 15904714 GUODUJRVRYLORE-UHFFFAOYSA-N 498.649 3.994 30 40 JHEB COc1cc2nc(SCC#N)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC 20216214 YQXYHOGEAPXHET-UHFFFAOYSA-N 459.535 3.811 30 40 JHEB COc1ccc(/C=N\Nc2nnc(N/N=C/c3ccc(OC)c(O)c3)c3ccccc23)cc1O 31670016 FTTVZMBYSSGPRE-KGRJIBJCSA-N 458.478 3.950 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32507371 NZCYCCNMBYBVJW-ZKACAFABSA-N 473.378 3.977 30 40 JHEB COc1ccccc1/C=N\N=C(N/N=C\c1ccccc1OC)N/N=C\c1ccccc1OC 73044207 SKDKPMWRWWHHRD-WNGWPGNBSA-N 458.522 3.650 30 40 JHEB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 96797850 WOLSJZNYBSTLIU-CQSZACIVSA-N 475.427 3.854 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C 102861227 SXJZIKMNTAFANQ-COUQNMRISA-N 481.593 3.915 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 102894870 PVYQRJFKINRYAF-SBXHHDGASA-N 480.561 3.620 30 40 JHEB Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(Cl)cc2Cl)s/c1=C(\C#N)C(=O)N1CCCC1 102963101 AOIRGXILAJHEFE-JWTOJYOMSA-N 498.435 3.948 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(F)cc1 104249399 RQCSLWZMHDJYMX-YDJIHCHBSA-N 479.335 3.886 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc(Br)c1O 408721335 PDVJGXQAOQSUJC-LSHDLFTRSA-N 476.310 3.743 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCC#N 408849143 VEVQLWHXDGADSY-HMMYKYKNSA-N 475.501 3.781 30 40 JHEB CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409154096 JTSAOTDVFGNHQH-ZSICUCBDSA-N 466.519 3.691 30 40 JHEB C#CCOc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409279431 IUKUJUWECCYKAJ-UHFFFAOYSA-N 485.294 3.669 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 409301867 BNMOVOFQLPWFPJ-UHFFFAOYSA-N 495.127 3.576 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2251206 VTWHATYVOMXUFA-IBBHUPRXSA-N 496.502 3.905 30 40 JHEB Cc1ccc(NC(=O)CN2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)cc1 8809398 OLCDUYMHDPKVPE-ROMGYVFFSA-N 474.433 3.613 30 40 JHEB COc1ccc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1OC 8809568 DEANZMSYTGNLNG-MFKUBSTISA-N 463.542 3.532 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)SC2=S)cc1 9210536 BZCRIQGIHFITBK-KVQWEKGRSA-N 484.603 3.612 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CC)c2ccccc23)cc1 9244238 FBZLPOINLBUSMI-HHHXNRCGSA-N 478.545 3.611 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)ccc1O 16733711 GLWROSBUCSHSLS-QFIPXVFZSA-N 488.968 3.983 30 40 JHEB C=CCn1c(S)nc2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)ccc2c1=O 21918386 JLHUDXKXJKOEKY-UHFFFAOYSA-N 476.480 3.601 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 24147749 SJCFNIZPRQLVNB-MUUNZHRXSA-N 491.588 3.526 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C 102497871 FKAHCXZKUUWLTK-BUANBSPESA-N 489.528 3.834 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 102514679 WJETULOMFDONHT-OBVHCKHUSA-N 487.984 3.835 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccc(OC)c1OC 102869604 UMZCLXKCCSSDEI-MOBKVPTQSA-N 469.534 3.807 30 40 JHEB O=C(OCC(Cl)(Cl)Cl)N1[C@@H]2C=C[C@H]([C@H]3O[C@@H]32)N1C(=O)OCC(Cl)(Cl)Cl 104202559 RYAVNJPNDGDUFL-WCTZXXKLSA-N 474.939 3.607 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OCC 409044558 VXRZKNKTCBTGBR-VMALRWJPSA-N 459.340 3.634 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409361618 QSCOBISFXAJULM-UHFFFAOYSA-N 480.550 3.650 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 8858461 ZKARRNKCULNVAK-VWLOTQADSA-N 494.588 3.738 30 40 JHEB C=CCN1C(=O)/C(=C2/C(=O)Nc3c(Br)cc(Br)cc32)SC1=S 9310364 KLYZUTWIMZGGTI-LUAWRHEFSA-N 460.172 3.921 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1 9351253 LMDJFQKRWUWEPZ-UHFFFAOYSA-N 451.548 3.505 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1OC 13127751 YIHLXYFMSNBTJE-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB C=CCc1cccc2c1O[C@H](CN1CCN(C[C@@H]3COc4cccc(CC=C)c4O3)CC1)CO2 19365917 VSRFRAFEHVKQNN-DNQXCXABSA-N 462.590 3.741 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 20265471 WQWAKPKRFRKVAJ-DEOSSOPVSA-N 498.551 3.534 30 40 JHEB O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1 22935557 XQMRQPGJEYIDSC-BKUYFWCQSA-N 471.351 3.549 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 35980694 IHDHXQDUWUNWQL-YOQPTCTGSA-N 479.529 3.785 30 40 JHEB COc1ccc2[nH]cc(CCN3C(=O)/C(=C\C(=O)O)S/C3=N/c3ccccc3OC)c2c1 101379826 AVOOEHIPFISOAC-RDQSSUSYSA-N 451.504 3.959 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)s1 102578967 QMJIQASUMWNRES-GHNGSUTGSA-N 469.906 3.897 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)s1 225448670 QCJGAXAEVGDOAN-UHFFFAOYSA-N 491.576 3.558 30 40 JHEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)[C@H]1C=C[C@H]2C1 408724408 JVLYFMOBSMARMY-RBFUDEQKSA-N 456.252 3.758 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1 633816 AGQBYRKEQVURKO-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@@H](C)O[C@H](C)C4)o3)SC2=S)cc1 9210537 BZCRIQGIHFITBK-LBDLAYEZSA-N 484.603 3.612 30 40 JHEB CN(C)c1nc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1 16186632 UPEPBDSSNXGGIR-UFFVCSGVSA-N 475.282 3.937 30 40 JHEB COc1ccc(C(=O)N2CCN(c3nc(CC(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 19418286 UTNGXVCSLLQXLJ-UHFFFAOYSA-N 462.594 3.974 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 20324671 LLVDAGDUSDBRMV-XDHUDOTRSA-N 492.572 3.717 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 32508172 IYYYEMOTVWESKB-WNJSPFFUSA-N 458.605 3.913 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 36638727 JBMGCSXVHQAATD-OSNSRRSISA-N 459.431 3.713 30 40 JHEB CC(C)C[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@H](Cc1ccccc1)C(=O)O 82062036 RWSJPESCUJCQNS-VQTJNVASSA-N 463.538 3.837 30 40 JHEB biogenic CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102928515 YFHGJVGOOAGOSD-IBOXJLQUSA-N 483.458 3.756 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 225829478 GLKDZIYSUXQTMD-SFHVURJKSA-N 488.616 3.552 30 40 JHEB CN(C)c1nc(=NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]1 408718028 CMRNQOGQPKIHKL-FOKLQQMPSA-N 461.313 3.633 30 40 JHEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)ccc1O 408753411 PNKJTZSPYWFSRE-VIZOYTHASA-N 450.270 3.963 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)cc1 408968471 ZDKBDZIPIFMQQL-BKUYFWCQSA-N 482.587 3.642 30 40 JHEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1 409350073 SJJGCEDNTKTWGN-UHFFFAOYSA-N 482.250 3.842 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)CC1 9669626 GYQURFLJNAMWCS-UHFFFAOYSA-N 467.547 3.639 30 40 JHEB CCCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 16740940 UIXHTFLFOQDACU-SQMCUVOGSA-N 450.504 3.767 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(C(=O)OC)cc1 20310763 JNLIIQCRTMNDPC-HSZRJFAPSA-N 480.561 3.797 30 40 JHEB O=C(O)c1ccc(/C=N\Nc2nnc(N/N=C/c3ccc(C(=O)O)cc3)c3ccccc23)cc1 31670012 AWZXAGRDDUBGQH-KGRJIBJCSA-N 454.446 3.918 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 96101544 UXZCKXGFZPZHDP-HSZRJFAPSA-N 477.517 3.578 30 40 JHEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 100149765 PDSIQUMJXLUWNP-OQKWZONESA-N 451.424 3.817 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 100293399 HARCZTWHTBQRQI-GFGLJSBJSA-N 465.394 3.673 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308485 XOOZXQZIEGNIMX-CFCAOHIFSA-N 472.485 3.689 30 40 JHEB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccccc3C#N)C2=O)o1 108042450 MRGDCFRBXDPYQP-UDWIEESQSA-N 487.468 3.618 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 225829494 GLKDZIYSUXQTMD-GOSISDBHSA-N 488.616 3.552 30 40 JHEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC#N)C2=O)cc1 408992176 SEYNJBMSWAJQLL-ATVHPVEESA-N 454.280 3.580 30 40 JHEB N#Cc1c(COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cn2ccccc12 10938088 DYFCXSVJWZCPFS-UHFFFAOYSA-N 452.319 3.530 30 40 JHEB CC(C)Cc1ccc([C@@H](C)NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 12757568 YJMQZERHVHEVEK-LJQANCHMSA-N 454.596 3.534 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264193 QUKHCYBAGYXJJY-HSZRJFAPSA-N 468.550 3.677 30 40 JHEB C#Cc1cccc(N(CC(=O)NC)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1 72277057 WEYPEYXTQPHIGS-OUKQBFOZSA-N 450.901 3.747 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 102483422 RHSMTFYUJCHTOE-ZHHPLPSFSA-N 460.486 3.729 30 40 JHEB CCCn1/c(=N\C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919875 PSDYZKKXTIWQAN-OOAXWGSJSA-N 476.334 3.743 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(F)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 106021632 UXQCSAHOXKOJMJ-NTUVXCKYSA-N 485.581 3.651 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242620144 PUTYMUPCTAJNCA-WAOWUJCRSA-N 453.919 3.881 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1F 409340624 ACJPJGDGYMJEGB-UHFFFAOYSA-N 476.464 3.540 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9185129 UWGZOWABQCAVBQ-QUPMIFSKSA-N 475.936 3.650 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)c1 9328666 NOQALQMCFYIDOG-NRFANRHFSA-N 450.447 3.792 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)c1 9461039 KLGCDHFDRYOLDB-OAQYLSRUSA-N 450.447 3.792 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(C(=O)O)ccc2c1=O 9544451 YNPGEUOXLFJJPA-CQSZACIVSA-N 451.504 3.603 30 40 JHEB C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SC(=S)N(CCCC)C1=O 33347576 ZKZPIGBYUBMBFN-ISPAOBMBSA-N 489.713 3.562 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2cccc(C)c2)c(I)c1 33792810 ZUWCHPIGHSEOMA-SRZZPIQSSA-N 453.349 3.997 30 40 JHEB CN(C(=O)c1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCCCC1 34888576 VRWLNLYIQUZWCX-UHFFFAOYSA-N 482.606 3.814 30 40 JHEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(OC)c(OC)c(OC)c4)CC3)c2c1 44166859 OKOVYCUOTNLAPZ-UHFFFAOYSA-N 476.533 3.996 30 40 JHEB O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 100822385 DFKKATRUOQOBHJ-QOMWVZHYSA-N 450.447 3.894 30 40 JHEB O=C(O)COc1ccccc1/C=C1/SC(=Nc2ccc(I)cc2)NC1=O 408749760 TVMLRYNJCXJJRU-OQLLNIDSSA-N 480.283 3.646 30 40 JHEB CC(=O)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409298501 OIANVDIGCWTNMF-UHFFFAOYSA-N 473.283 3.998 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc12 409298512 ZNFAACZSRFRSPK-UHFFFAOYSA-N 479.334 3.621 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409352971 XUBPDQSRJXBPJU-UHFFFAOYSA-N 479.876 3.924 30 40 JHEB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 1875831 UJMVYBPMWKDEMP-FSJBWODESA-N 478.515 3.851 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1 8919923 KEGMQZVKAWCVQU-IUKMQXEJSA-N 478.589 3.963 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9069517 ZBRJHMUUAIWQFY-MOBKVPTQSA-N 456.514 3.606 30 40 JHEB Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)c2ccccc2)c1 9934501 CFEOCXQAWMLBIV-IBGZPJMESA-N 462.465 3.736 30 40 JHEB N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1 12766155 JXEADDSNQYLXTR-FQEVSTJZSA-N 457.602 3.789 30 40 JHEB O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1 13041590 PJPREIBXRWKOKN-UHFFFAOYSA-N 481.905 3.630 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 15580682 JEKWVRJNYOJKBK-UHFFFAOYSA-N 452.580 3.588 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 20189517 IENNHOBQMKFTBO-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20193369 UFAXPLDBXIUPJG-XMMPIXPASA-N 480.561 3.777 30 40 JHEB CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2cccc(Cl)c2Cl)N1C 31852864 UKXVCJGUOQNXLD-VTBJGIOCSA-N 484.295 3.697 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 101302527 JAMJJZGHDLQCAN-MMSQSHMJSA-N 458.605 3.663 30 40 JHEB CCOC(=O)c1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C/c2ccc(-c3ccccc3F)o2)cc1 408975127 HWWTXYLRPYZHPH-LGJNPRDNSA-N 487.451 3.622 30 40 JHEB COc1cc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc(OC)c1OC 2397358 CPCVDDCNTNAKOM-IPPBACCNSA-N 490.564 3.851 30 40 JHEB CC(C)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1 6148119 QFMNMAOXOVVTLB-QCKPYFJXSA-N 466.566 3.559 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)ccc1O 9360737 KTJJYQIWMIDHRU-NXLSWJSLSA-N 482.577 3.952 30 40 JHEB C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=S)s1 12852720 JMFKKYUMTNVMJD-UHFFFAOYSA-N 456.684 3.615 30 40 JHEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308617 FMDODIFLUKCCIK-RUZDIDTESA-N 474.557 3.934 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F 35877301 NWPCABJYVZOIHJ-ORPRQENYSA-N 461.555 3.735 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 59485583 HQERXKITKAPPQZ-NGULETDZSA-N 484.637 3.912 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccccc1 100264115 YLBPEXWALZZMEQ-GALDBLJUSA-N 465.316 3.881 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC 100555093 FYCNQJIOJUZSJL-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 101101110 RYQHDCVQCUFCBR-HOGKFDNTSA-N 499.405 3.902 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102886095 GKWNHMMVXXJTDG-SBXHHDGASA-N 497.544 3.713 30 40 JHEB C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)cc1OC 408809600 HFHBKPHCDFNOCL-GZTJUZNOSA-N 485.359 3.609 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OC(=O)c1ccccc1 408890501 UTOUKZUVYDXKTK-OEAKJJBVSA-N 489.347 3.989 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cc([N+](=O)[O-])ccc3O)C[C@@H]1C)C2=O 888089807 IWWFJTXLPLIXEH-MLMJSJRWSA-N 474.853 3.890 30 40 JHEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1 4082716 KBIMHSAFZASRKB-LJQANCHMSA-N 457.534 3.691 30 40 JHEB aggregator COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 8818113 FCLGIVPKZYPSQU-QFIPXVFZSA-N 481.593 3.856 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 9233307 FWSTZVJRIKPDRK-PGVNHDJNSA-N 487.984 3.835 30 40 JHEB C[C@H]1Oc2ccc(NCc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)cc2NC1=O 9378888 QMIIADBNQXAGRN-CQSZACIVSA-N 457.515 3.980 30 40 JHEB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12676427 DSKDDLLWIHIJLE-UHFFFAOYSA-N 482.610 3.671 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 19856978 OLLTWBJMFJIOOX-UHFFFAOYSA-N 463.559 3.988 30 40 JHEB C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 20612088 ROHRUTAYOFATLK-UTSYRWLKSA-N 450.623 3.844 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1[C@H]1CCS(=O)(=O)C1 23175125 UCEBVFALHFQAEW-VBAJYNEMSA-N 486.663 3.727 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C(=O)O)c2)c(OCC)c1 33584378 QAGJZPUECGIXAZ-FOKLQQMPSA-N 480.384 3.943 30 40 JHEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(F)c1)N2 53319518 URVBBAPPEHQNFK-UHFFFAOYSA-N 490.310 3.996 30 40 JHEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1O 59484729 WKMNBNONGLAAPQ-WSDLNYQXSA-N 477.302 3.944 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 102531264 MVDCMKSCLIWQLS-WOOAAIBNSA-N 460.324 3.916 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102692192 OGTVVIMNSXFVJT-NHFXJNLRSA-N 450.447 3.635 30 40 JHEB C[C@]1(c2ccccc2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 118915708 HCKFPALGXKOOBK-DYIAYGBTSA-N 496.575 3.556 30 40 JHEB in-vitro CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C 408589617 MGEWQAVVZXSLAQ-CGZSWGHASA-N 457.530 3.658 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 409139872 CGCMUNGTPVUKKO-NRFANRHFSA-N 453.466 3.878 30 40 JHEB C=CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl 409406647 KPGWHAAMCDOGFF-LWWSYDQCSA-N 465.731 3.817 30 40 JHEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)OC 409407043 ZLAAJGBDDHEWHX-UHFFFAOYSA-N 457.486 3.896 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1 781369 BXKXKYMYYIFCOU-SSOJOUAXSA-N 479.529 3.953 30 40 JHEB COC(=O)/C(=C\c1ccc(N(CCC#N)CCC#N)cc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl 5732221 DKPYGAZRDQWYCO-KGENOOAVSA-N 481.896 3.826 30 40 JHEB NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccc(Br)cc32)C2=C(CCCC2=O)O1 8448444 YGICAIXHVGTVMW-XMMPIXPASA-N 495.329 3.590 30 40 JHEB biogenic C=CCn1cnnc1SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 9244887 APMGFASYTXKYRG-UHFFFAOYSA-N 462.579 3.644 30 40 JHEB Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2N2CCOCC2)c1 9746749 BVXVPNXOLCJHGY-UHFFFAOYSA-N 480.619 3.565 30 40 JHEB C[C@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2 12771521 AIQZYXFDRCAEDR-ZDUSSCGKSA-N 461.503 3.636 30 40 JHEB Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 13141742 CZDSLXZCWSSXBW-GJGNJIHCSA-N 482.027 3.929 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13505779 VKWDPBWLXCRPCB-RUZDIDTESA-N 498.580 3.534 30 40 JHEB COCCCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O 14248823 RFYFPLQMZQHOPZ-QKKBWIMNSA-N 450.992 3.621 30 40 JHEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(I)cc1 22257679 AIOHSWVJRAREJM-UHFFFAOYSA-N 475.286 3.935 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc(C(=O)O)c1 409408287 XHMRTTCMTGPRKM-HTUUBCJYSA-N 460.486 3.504 30 40 JHEB CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12 1539711 FFPHAWVFZQFOJA-JCWFFFCVSA-N 491.613 3.941 30 40 JHEB C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2Cl)c1=O 2690030 DKEYNGAMJIHFRV-UHFFFAOYSA-N 459.933 3.981 30 40 JHEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1OC 9041738 OSGIOFRFUQGMGS-JOCHJYFZSA-N 458.474 3.857 30 40 JHEB COc1cc(/C=C2/SC(=S)N(N)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 9235028 PYVSOJKCDNGWCG-LZYBPNLTSA-N 476.377 3.983 30 40 JHEB C[C@@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)NC(=O)NC1CC1 9368626 VPCMLDHEHNDECA-SNVBAGLBSA-N 498.508 3.713 30 40 JHEB COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(OC)c(OC)c2)=C(C(C)=O)S3)cc1 9737598 UWAKLLQHYLMRIE-UHFFFAOYSA-N 466.519 3.519 30 40 JHEB C=C(COC(C)=O)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 12364524 AMVFRGVZAARECK-GOSISDBHSA-N 450.443 3.792 30 40 JHEB C=CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nc2cc(Cl)ccc2c1=O 12807688 KAGSFJDLPNCBCU-IBGZPJMESA-N 469.010 3.719 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1 13571417 IRPSCDVXTYCSKP-LJQANCHMSA-N 459.340 3.598 30 40 JHEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 28466272 PWFOTXAMJDWRJB-NWKGEQBZSA-N 489.553 3.521 30 40 JHEB CN(C)/C=N/C(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)/C(=C/N(C)C)c1ccc(Cl)cc1 29763538 WYHVTEFIORTCRH-PZIQFQRPSA-N 488.919 3.818 30 40 JHEB CC[C@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)C12CC3CC(CC(C3)C1)C2 48366044 JKSULGBHAARABJ-KIZRYQFWSA-N 472.655 3.680 30 40 JHEB C[C@H]1CN(C(=O)c2cccc(OC(F)F)c2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 102338288 QCGVORJTJOKBCN-QPUWHFKTSA-N 469.535 3.804 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408575443 WGULEAMIYGEKQJ-JDPKWCEZSA-N 458.312 3.582 30 40 JHEB COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408966764 QHRKWFXEPIBCSO-LICLKQGHSA-N 477.336 3.901 30 40 JHEB COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c(Br)c(OC)c1OC 646734 DBIGOZMOTWJVFV-UHFFFAOYSA-N 495.351 3.692 30 40 JHEB CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 713950 MZECMCIJASRYJR-OAQYLSRUSA-N 479.489 3.653 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC 1423011 AYEJPDFKNCGRBC-XGRCMKMKSA-N 497.569 3.699 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9076440 SGDUVRSVDCGJHA-OYGPHJITSA-N 476.573 3.786 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Br)n(CC(C)C)c3nc12 9222238 LAUZFVGEAJJHNJ-SGWCAAJKSA-N 490.361 3.989 30 40 JHEB COc1ccc(C(=O)CSc2nc3c[n+](CC(=O)c4ccc(OC)cc4)ccc3n2C)cc1 9433857 MOHIAUNJFJBASC-UHFFFAOYSA-N 462.551 3.736 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Br)cc1 13423898 QRYCGJWHGVGXQU-RHNCAKJLSA-N 462.325 3.737 30 40 JHEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC 13572256 LVRGYXJFRNPCCZ-OAQYLSRUSA-N 458.474 3.901 30 40 JHEB COc1ccc(OC)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1 20234147 FBEQJFBQONGGHQ-UHFFFAOYSA-N 465.531 3.604 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1 20561193 UTJUYUKLDGXRQS-OFSQETHSSA-N 481.570 3.983 30 40 JHEB CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c([N+](=O)[O-])c2)CC1 34863165 GGLWSFSMZBFYDS-UHFFFAOYSA-N 478.530 3.862 30 40 JHEB N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCN(Cc2ccccc2)CC1 54358663 KNVNVIYCICVTRP-MOSHPQCFSA-N 491.598 3.863 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(Cl)ccc21 100875213 BEHXVPWTYXVURB-LNVKXUELSA-N 461.996 3.761 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1C 101164020 YOCRRQSNKLXKEQ-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301464 BESXMKPBRCJEPO-LYZDYTFKSA-N 471.648 3.685 30 40 JHEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)cc3)N(CCCN3CCOCC3)C2=O)cc1 102961890 SYVCYMXUVBIXQX-FPCFPJRVSA-N 484.597 3.817 30 40 JHEB C=CCN(c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O 408616443 GJXKEIXIWWGQAW-UHFFFAOYSA-N 467.513 3.620 30 40 JHEB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(OC)cc2)NC1=O 408963246 BBXYCUZCBQZQIJ-LICLKQGHSA-N 477.336 3.901 30 40 JHEB CCOC(=O)COc1cccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1 409287094 YJMVWGXAKYKHHN-UHFFFAOYSA-N 458.312 3.546 30 40 JHEB CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409299243 RRMICBZTEDOHEK-UHFFFAOYSA-N 488.338 3.554 30 40 JHEB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)c2O1 2664461 JTQKUYRYYNTJKT-UHFFFAOYSA-N 471.579 3.668 30 40 JHEB C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(F)cc1 3325194 MZHNNCLXZNPEOT-UHFFFAOYSA-N 457.512 3.867 30 40 JHEB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1 3336764 AHRSCQTUWQAQPB-UHFFFAOYSA-N 465.531 3.800 30 40 JHEB C=CCOc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1 8690556 PIKZZSSQQVXWPF-ZHSVLATLSA-N 458.490 3.822 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 9070481 UOWYMKGPUQPHLM-FQEVSTJZSA-N 452.942 3.744 30 40 JHEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 20228241 VVIBSQAUGGCZGS-HSZRJFAPSA-N 450.535 3.721 30 40 JHEB CN(CC(=O)Oc1ccc2ccccc2c1Br)S(=O)(=O)c1ccccc1C#N 32753144 KGGAIQFCCJVTSY-UHFFFAOYSA-N 459.321 3.700 30 40 JHEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409034428 NMXUHPLLWXIIKW-VQXCCLPVSA-N 474.429 3.682 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12 409337550 YXOIKASLQSEUFB-UHFFFAOYSA-N 480.366 3.824 30 40 JHEB C=CCOc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1 2055784346 QISMOEOJBCIALP-LITSAYRRSA-N 483.568 3.684 30 40 JHEB CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8666699 FOJCZXNHBXQOAU-YODDIOPGSA-N 461.525 3.996 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1 8767897 DDJOBWYESNYZTR-QHCPKHFHSA-N 494.979 3.597 30 40 JHEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c1 8790463 OYHATVDJFFIYQC-UTKDAVAPSA-N 473.481 3.502 30 40 JHEB biogenic Cc1nc(COc2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2)cs1 14161557 VLZYLOXJYJZHCZ-UHFFFAOYSA-N 470.576 3.753 30 40 JHEB O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1 16154870 NLZOFFYUWOTYJL-UHFFFAOYSA-N 461.609 3.617 30 40 JHEB CCCOc1ccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC 16741014 BENMSCMVRRTJDL-PWQQTYEBSA-N 454.614 3.666 30 40 JHEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20265159 JNFLXAOUOLHALU-HSZRJFAPSA-N 468.525 3.523 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32505135 VJIPVEWCOHVQEK-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S 36585249 DAAKHPZIMKIPJQ-XMHGGMMESA-N 460.584 3.644 30 40 JHEB N#Cc1cc([N+](=O)[O-])ccc1N/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21 38185514 IKWFNMDCFICQNI-UDWIEESQSA-N 468.425 3.831 30 40 JHEB COc1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)cc1 58173626 TUJJNAFIRDMNQH-UHFFFAOYSA-N 457.578 3.794 30 40 JHEB Cc1nn(-c2ccc(Br)cc2)c(C)c1/C(O)=N/S(=O)(=O)c1c(C)noc1C 78564604 TUCIVQUZLWHLNF-UHFFFAOYSA-N 453.318 3.550 30 40 JHEB CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@@H]1O 104222023 NCDCQUOIFZQRBY-ATPOPXNDSA-N 481.630 3.773 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O 409334384 LDJAUBSDVYJVAC-UHFFFAOYSA-N 458.312 3.847 30 40 JHEB COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)c1 2440329 PRHFTJQVPMMVRL-UTTVZAIASA-N 487.968 3.703 30 40 JHEB COCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12 4650887 ZJSPKTABDYKQTI-LGJNPRDNSA-N 481.354 3.578 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 33731870 FMMFEVCPNRAUKB-UHFFFAOYSA-N 485.997 3.829 30 40 JHEB Cc1ccccc1Oc1nc2ccccc2n2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)nc12 35424691 ADAGLYUFARBIBW-UHFFFAOYSA-N 450.458 3.655 30 40 JHEB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3ccc(C#N)cc3)CC[C@H]1CC(=O)O)=NCC2 49590392 VXHWLVQVNGZDIB-FPOVZHCZSA-N 475.545 3.564 30 40 JHEB biogenic,in-vitro Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1C 100222889 ILMNNBCYNKVBRW-ROMGYVFFSA-N 494.594 3.849 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F 101314666 MYHJDVYWRSVJKO-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 3264859 DTPPMJAXLXASLW-UHFFFAOYSA-N 461.341 3.519 30 40 JHEB COc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c1 8742531 NKIYBPKNMGKWEM-BWORXHKJSA-N 495.342 3.890 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc1OC 8817348 SFLOAILQQWNZCS-ZHHPLPSFSA-N 494.544 3.832 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 8826988 UVBNKKZCCRWTLE-JOCHJYFZSA-N 494.979 3.515 30 40 JHEB Cc1cccc(/C=N/N=C2\NC(=O)[C@H](C(C)C)S2)c1OS(=O)(=O)c1ccc(Cl)cc1 9090313 DCYANGSQGJEISV-QPHXDFOYSA-N 465.984 3.994 30 40 JHEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 9263321 FQDOOZNPEKEFTM-ZVHZXABRSA-N 466.497 3.977 30 40 JHEB COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S1 13914252 VGENILPYEGLMRB-DHDCSXOGSA-N 482.299 3.906 30 40 JHEB C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 14043171 LSZISQKTSHVZDB-KRWDZBQOSA-N 495.432 3.635 30 40 JHEB C=CCn1c(C)cc(C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c1C 33478969 JOYLSHOINIMAQW-PXLXIMEGSA-N 457.490 3.962 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccc(C)c(C)c3n2C)cc1 100821323 YCTIADOAXCFVTM-WCWDXBQESA-N 455.605 3.960 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100875739 WWBXZYVOZHKDNT-BZZOAKBMSA-N 463.540 3.517 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1C#N 408571058 NCOQQHMHGFYYCJ-XWXRBBKJSA-N 454.486 3.705 30 40 JHEB CCc1ccc(N=C2NC(=O)/C(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1 408759976 PIMZYJGWXQNGSI-LPGQDOADSA-N 478.599 3.664 30 40 JHEB COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(OC)c1OC 408928635 CQYVIRAIWSPHFA-VPOOIEGGSA-N 469.563 3.783 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N 408956440 WTTNBGBZPSCVPB-KEBDBYFISA-N 497.463 3.541 30 40 JHEB CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409236550 RWKMSTHKWWSKGN-CAOOACKPSA-N 456.296 3.821 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1 409345523 LXIYHZNGVWPZBL-UHFFFAOYSA-N 460.446 3.789 30 40 JHEB C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(Br)c1 671560 WMCSDJXNFODRAT-UHFFFAOYSA-N 484.383 3.750 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N/C(=O)c1cccs1 9090386 ILUKDSNPNGRNKR-XAYXJRQQSA-N 451.511 3.566 30 40 JHEB N#CC1(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)CCCC1 9222456 UFQGYFWEYIPNKM-UHFFFAOYSA-N 473.526 3.661 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 9296148 YRVXCOMRNUVGJC-AQTBWJFISA-N 469.515 3.574 30 40 JHEB COCCOC(=O)C1=C(Nc2ccc(C)cc2C)S[C@@H](C(=O)Nc2cccc(C#N)c2)C1=N 9440868 LHUNRVNPADVPES-OAQYLSRUSA-N 464.547 3.762 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(Br)ccc2OC)c([N+](=O)[O-])c1 9443027 HXMCMHXFANICHV-UDWIEESQSA-N 485.360 3.842 30 40 JHEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(-n4cncn4)nc3)c2C#N)C1 12789529 DVLYOHVBKXNRTG-MRXNPFEDSA-N 478.578 3.932 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 26532815 UIRHIZZHNGHCFW-XMMPIXPASA-N 498.551 3.539 30 40 JHEB C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1ccccc1 35683077 SMEGFRVZBABYSL-MUUNZHRXSA-N 459.369 3.564 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 101101109 RYQHDCVQCUFCBR-MOBKVPTQSA-N 499.405 3.902 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102514040 DVVSZAHVJQCHFR-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(Cl)cc2)S1(=O)=O 224586562 HCCSVJIYQOPRRZ-UHFFFAOYSA-N 492.981 3.619 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 245228820 GDMYZXLADIBHOK-DJHHORCQSA-N 458.605 3.913 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409100617 QTJMOFJZBPULQR-XDHOZWIPSA-N 467.909 3.591 30 40 JHEB COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 409159947 CRALHKGXWCORAY-XXUMBQQDSA-N 453.454 3.830 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc1OC 409202231 QMZWAXOJEKUNAY-WJDWOHSUSA-N 482.352 3.849 30 40 JHEB C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409246067 DKZVDWBCDMQKMM-BOPFTXTBSA-N 490.297 3.958 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 409366065 YRAZVYRVQIOTDW-UHFFFAOYSA-N 462.988 3.543 30 40 JHEB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(C(C)C)cc2)Nc2nnnn21 1438451 BSNPIKQGJTXDSR-SFHVURJKSA-N 482.338 3.993 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2 4766353 LVZAWGXKFNVHAI-VYALMSHHSA-N 467.518 3.514 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 8834767 JWDNCBCFEBYQRU-CKNGIZQFSA-N 450.947 3.618 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])c(C#N)cc2c(=O)n3cccc(C)c3nc21 9291818 YUXNNYUEPVNKAP-XAYXJRQQSA-N 470.489 3.669 30 40 JHEB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2C)cc1 9779055 XBHFWGPVYCZQQT-MUUNZHRXSA-N 484.556 3.878 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(O)c([N+](=O)[O-])c1 14408109 IUFOPLJAKIEFJG-OYMQMEHPSA-N 469.453 3.535 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)NCc2cccs2)c1 14867761 BNDCEDCNDNACRV-UHFFFAOYSA-N 497.642 3.908 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198174 MPWYUONVUQWLPO-CMJOXMDJSA-N 462.506 3.728 30 40 JHEB Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nc2ccccc12 23564353 MSKXBXPJRONPDM-UHFFFAOYSA-N 454.577 3.745 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147622 ZDWGBBRETKSPHY-NDEPHWFRSA-N 475.589 3.826 30 40 JHEB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)[C@H](c3ccco3)C2)cc1 36806150 FEZJFKMHTNJRMQ-WXVAWEFUSA-N 481.512 3.605 30 40 JHEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 66091540 OOFPKFKCIPQCLL-OAQYLSRUSA-N 454.479 3.998 30 40 JHEB N#Cc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1 67289344 LGFUSEHZDVXKBY-UHFFFAOYSA-N 476.290 3.838 30 40 JHEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 102873362 NLZUMZNOBBYENR-IUKMQXEJSA-N 471.557 3.952 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 102896094 IBKXYBPBKDAHAV-YDJIHCHBSA-N 468.918 3.614 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1OCC(=O)O 2072323 WZLKHECXPWHKGU-BAMQPGQCSA-N 476.894 3.744 30 40 JHEB COc1ccc(OC)c(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1 2637815 NAKFGKWFXQPZBC-XMMPIXPASA-N 466.563 3.549 30 40 JHEB N#C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5430719 OFMYTVNDIRTGMR-XQUALCHDSA-N 471.465 3.586 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c1 9186526 NZRIRSVENSEXIA-HSZRJFAPSA-N 468.550 3.551 30 40 JHEB biogenic C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9271196 RIQMETKDQSFHHO-HOGKFDNTSA-N 465.506 3.533 30 40 JHEB C=CCNc1nc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cs1 9587172 JOZCOLBFQXGDQO-GFCCVEGCSA-N 463.581 3.900 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2[N+](=O)[O-])cc(OC)c1OC 18198233 NZUGWOAZITVTLX-XMHCIUCPSA-N 477.477 3.628 30 40 JHEB CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)s1)C1CC1 24510404 XKMRAQVRZXXMAM-MRXNPFEDSA-N 488.639 3.643 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 102883379 XPNKGINVNPBNGN-BQHDEFSVSA-N 457.910 3.958 30 40 JHEB C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1 408975762 MVRCCNBKVSPEHB-BGHCKBSUSA-N 450.478 3.909 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(O)cc2)nc1C 9243458 RPVYMQMCPJRVKK-SFHVURJKSA-N 480.498 3.735 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32503919 KURIDZGEOMUBSX-PTHNUXHJSA-N 485.414 3.846 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 96007031 DGYSDXLCLKPUBR-WEIJHANHSA-N 486.605 3.870 30 40 JHEB Oc1c(I)cc(I)cc1/C=N/c1ccccn1 100460485 UMJNRKBUSKBBPL-FRKPEAEDSA-N 450.017 3.747 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)cc1 102878111 MFJMGZJVTDYQBJ-VAGBDARLSA-N 464.562 3.869 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 408809847 SCVOKQOQBWHIGK-OVCLIPMQSA-N 459.285 3.989 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OC 408900113 ROPRGUKCZHJOGK-WJDWOHSUSA-N 471.307 3.997 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S1 409090868 QXFZYOAPTGHDHS-ATVHPVEESA-N 455.488 3.993 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)OCC(=O)N4C)C[C@H]1C)C2=O 524730232 AKXQFEWOZUOJJI-YDBLSZJJSA-N 498.919 3.631 30 40 JHEB biogenic COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1 1331028 CBVFDFXPWIUTDX-UHFFFAOYSA-N 482.587 3.630 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1 4766413 ZMPRRAIYBIUMFA-NNIZRDCOSA-N 483.561 3.890 30 40 JHEB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)Nc2ccc(C#N)cc2)c1OC 15541969 UTHQMBGVOJNBFY-UHFFFAOYSA-N 455.467 3.768 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20081616 QAWCXHWATWHUIG-DEOSSOPVSA-N 464.562 3.558 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(N)=O)cc1 32611890 PMHSNUNHAQGNBJ-UHFFFAOYSA-N 472.368 3.723 30 40 JHEB O[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 53387185 JRROWDOYTFYBON-ZDUSSCGKSA-N 454.333 3.698 30 40 JHEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 409042780 XSDZOTAUOWOODN-UHFFFAOYSA-N 456.495 3.759 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1 8904813 LRXNMNXQLJMVNO-DEOSSOPVSA-N 474.561 3.738 30 40 JHEB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc12 12512758 MHLXDUAHRGGRCV-SSOJOUAXSA-N 474.590 3.877 30 40 JHEB C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccn4)CC3)c(C)c2cc1Cl 13629480 RSVMUNLNUKCNMK-UHFFFAOYSA-N 467.953 3.996 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 20233210 FJODDEUUNLXRPC-JOCHJYFZSA-N 465.506 3.690 30 40 JHEB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 59523062 JCWWWNFBAYGHSH-XLYGPQLRSA-N 460.512 3.721 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1 101302168 CLRUKSZMUYDCLJ-QPBJCBRQSA-N 458.605 3.663 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(Br)c2)cc1 102798898 CIMJAHPJDYFBNK-LFVOPCPISA-N 460.324 3.916 30 40 JHEB C[C@@H]1CN(C(=O)c2cccc(Br)c2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 103027034 OKCYSJRSXKJLCV-MPRRQWPQSA-N 482.425 3.965 30 40 JHEB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC 3392983 SULYZMRVKPVDND-UHFFFAOYSA-N 465.487 3.685 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(Cl)c1 4762471 NXQNRSPFHZPXSQ-UQIDSAAFSA-N 475.969 3.921 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 9329027 CJDXMEZNQPGKSA-MRXNPFEDSA-N 475.251 3.836 30 40 JHEB O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 12375412 YVADYQVIPLKIPA-UHFFFAOYSA-N 476.308 3.509 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1C 12463041 HMGCNXMRZAIPFU-HBGVWJBISA-N 451.544 3.990 30 40 JHEB C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12788832 QPELPJXOAVOLQV-HXUWFJFHSA-N 475.570 3.526 30 40 JHEB C(#CCN1CCN(CC#CCOCCCOc2ccccc2)CC1)COCCCOc1ccccc1 19909930 SOEJOKUIKJFIMV-UHFFFAOYSA-N 490.644 3.582 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)c1 20193181 CUOYNZBBAAGSRQ-OAQYLSRUSA-N 474.941 3.506 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 20394785 XIFPLIVFPHGUPI-XMMPIXPASA-N 457.530 3.801 30 40 JHEB CN(CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 24679064 KRUHNDUEKQYHGJ-UHFFFAOYSA-N 466.545 3.535 30 40 JHEB CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(OC)c(OC)c3)cc2)s1 100161698 ULDOWVCGYKCCLK-QXMHVHEDSA-N 474.564 3.727 30 40 JHEB CCCCCCCCCn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 100167748 ATWVIEHMKFNQNK-WGOQTCKBSA-N 469.546 3.918 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccccc2)nc1C 102713489 QFOWTYCEDQBMBY-SELCWUDQSA-N 464.499 3.873 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1 102929125 JMLWFOYAYDKRPK-IUKMQXEJSA-N 493.604 3.713 30 40 JHEB C[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 118918844 WHJLNJKELQXEJE-FVFXTDGFSA-N 459.583 3.800 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 408720100 XKYDXZFPHXPMEC-NFJKTXFASA-N 458.857 3.998 30 40 JHEB CC[C@@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC 409351037 WZMXPPIAWMRRLQ-GFCCVEGCSA-N 493.301 3.775 30 40 JHEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409357870 RWMBYRXUTCMUML-UHFFFAOYSA-N 493.863 3.563 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1 8416285 WBDABIIUOARSBV-WDJPJFJCSA-N 490.556 3.804 30 40 JHEB N#Cc1oc2ccccc2c1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 8824959 VUPYQOBOJYWTJW-OAHLLOKOSA-N 460.515 3.924 30 40 JHEB Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8872798 DXODBCMUOZWOJU-HYARGMPZSA-N 460.380 3.766 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1 8926682 SKSUAJXTEQQENE-RUZDIDTESA-N 494.563 4.000 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(OC)c1 9237462 FWESDLAGRQSNNS-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cnn1-c1ccccc1 102933184 FKDKATATYGNMSZ-MRJHHRETSA-N 450.564 3.616 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCC 408727525 FGOCVNONBWMANM-JAWRKUONSA-N 494.329 3.620 30 40 JHEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(I)c(O)c(OC)c3)C2=O)s1 409335585 KJKFCMWZHNEGHO-CBFBWWQMSA-N 487.344 3.837 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2 409404939 FKAVLCQJAQEYHR-YKTUVVHCSA-N 450.878 3.789 30 40 JHEB O=C(COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 409407682 NPYWHGFYZGZXBB-GKHNXXNSSA-N 467.884 3.638 30 40 JHEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 2424074 JNQSPMCMFJOVPN-LGJNPRDNSA-N 462.922 3.930 30 40 JHEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9010220 FUUSMCRDRGJETA-FQEVSTJZSA-N 483.433 3.726 30 40 JHEB COc1cc2c(cc1OC)[C@@H]1C/C(=N\NS(=O)(=O)c3ccc(C)cc3)C3=C(CCCC3=O)N1CC2 9033914 DSGGHKCRJGHDIJ-LMTFXULLSA-N 495.601 3.657 30 40 JHEB biogenic Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 9334492 KXELPOBLXFGBQU-QHCPKHFHSA-N 462.525 3.850 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C 9375204 DNRRRLYTTCUHQA-QFIPXVFZSA-N 475.501 3.600 30 40 JHEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1 12799751 DBLMMLOZBYAWFI-YADARESESA-N 458.942 3.674 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147359 OCDYTIGKADAHPG-MHZLTWQESA-N 479.552 3.657 30 40 JHEB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC1=CC(=O)n2c(nc3ccccc32)[C@H]1C#N 95349813 AJNNHPDKSHZVAB-KRWDZBQOSA-N 469.423 3.693 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)c1 96775045 SSYBLNBYGAMYKE-QHCPKHFHSA-N 477.517 3.578 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 102169912 BDVVJEXBHXLGLM-NXLSWJSLSA-N 482.552 3.614 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 107997716 MPWHRTCRWYTCNN-MRXNPFEDSA-N 481.578 3.703 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 408815515 QMWCJVKUFOLSIX-SFQUDFHCSA-N 457.280 3.689 30 40 JHEB CC[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409404489 DCPCIESAZRORSY-KMNSEVKQSA-N 462.300 3.676 30 40 JHEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 1531383940 CNBIHUPSQCWAPZ-AFUMVMLFSA-N 458.430 3.788 30 40 JHEB C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3295934 RAJWGIMFQFPSGL-UHFFFAOYSA-N 495.008 3.780 30 40 JHEB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 11399280 OORSQLLHTCNFPG-UHFFFAOYSA-N 491.569 3.544 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4[C@@H](C)CCC[C@H]4C)cc3)cc2C1=O 15020234 UNPSXXQRHDVIQX-CALCHBBNSA-N 481.574 3.673 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)s1 25887779 VXVCTSDUDHRACB-OAHLLOKOSA-N 452.627 3.533 30 40 JHEB O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 102629375 CSVLSTNIPOGBHM-QQTULTPQSA-N 477.454 3.663 30 40 JHEB O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccco1 104085347 FMDOFMFCGJITDK-KKNJHRACSA-N 479.914 3.798 30 40 JHEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O 409001951 RFMRYIMBPNLGPF-XOYGFPHKSA-N 495.000 3.886 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc([N+](=O)[O-])cc1 3555188 JMXKRBDBXZAXMC-AWEZNQCLSA-N 467.507 3.565 30 40 JHEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 3636893 XCJMLEBEJCQWKC-UYAOXDASSA-N 458.536 3.779 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 8817960 FIRVMOCMGGOGAC-NRFANRHFSA-N 450.514 3.620 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 9850940 LHHYQILPZDHBBC-CFPRZNBBSA-N 484.530 3.701 30 40 JHEB C[C@@H](Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 12597513 FYUFLANNWIZTCJ-GXPOEHQZSA-N 453.612 3.811 30 40 JHEB C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(Cl)cc1 13040184 DTXKJTXHFSPGKR-MRXNPFEDSA-N 463.003 3.880 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(C)oc(-n2cccc2)c1C#N 13120645 XOZFAIVZJJRXFE-UHFFFAOYSA-N 452.536 3.986 30 40 JHEB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 14198197 WJVVJZXGUDHIOD-RUZDIDTESA-N 474.542 3.629 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C[C@@H](C)O1 16004781 CIUBUPYLUSXTCY-GASCZTMLSA-N 459.593 3.549 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20280629 YSJZLDSCLLCEMH-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 20440317 TVLLSMQZEFQZRC-XMMPIXPASA-N 480.561 3.886 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613707 UMJMHNGYWMROCH-UHFFFAOYSA-N 493.988 3.575 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32508104 AMCJICFNYWBHBH-JFOZHCFESA-N 455.388 3.838 30 40 JHEB COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1 36386973 MLTDUBNILBDPNX-JLHYYAGUSA-N 457.552 3.607 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H]3CCc4ccccc4NC3=O)C[C@H]1C)C2=O 604405087 PVKAYUYALRJJCG-OEDMPGADSA-N 496.947 3.707 30 40 JHEB biogenic CCO[P@]1(=O)N/C(=N\C2=NC(C(F)(F)F)(C(F)(F)F)N=C(CC)O2)N(C)C1(C)C 1884100 BENSDSDDRCIBDI-LJAQVGFWSA-N 451.308 3.859 30 40 JHEB N#Cc1ccc(NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1 6002248 OBUAVCXMMQVBFH-HSZRJFAPSA-N 457.486 3.925 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 8996277 TXOKRHGQRDAPND-JOCHJYFZSA-N 460.486 3.886 30 40 JHEB N#Cc1ccsc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9127188 OALWWZUQABIVSH-UHFFFAOYSA-N 470.551 3.522 30 40 JHEB CCn1c(/C(Cl)=C/c2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12558680 HQGQEIZMHMSUMQ-UYRXBGFRSA-N 456.955 3.686 30 40 JHEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 13786105 JANKJYYEEMFQPY-JYLQPTBZSA-N 468.605 3.989 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc([N+](=O)[O-])c1O 14408163 BBBMYJKFSWRSGG-NWAJEPAYSA-N 469.453 3.535 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264387 PXEPHGDFNOZJRL-QFIPXVFZSA-N 470.591 3.838 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)c1 32506764 XJEWKNMNZPDYBN-UGJKGHESSA-N 479.421 3.602 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OCC)ccc3n2C)cc1 100821090 LLGSREOQXOFULC-WCWDXBQESA-N 471.604 3.742 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C 102876683 WZPOGAMNPUJVKV-IUKMQXEJSA-N 493.604 3.713 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)s1 223313901 MCMUUZXUDUCSDW-UHFFFAOYSA-N 476.605 3.659 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC 409292432 SXZWZJAGQBVSFN-ZDUSSCGKSA-N 488.338 3.553 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N 409354487 GIVUTRZFUKTYRY-NDENLUEZSA-N 467.459 3.815 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 1570003513 ZQEYXUARKUPLOZ-VKUKVVMESA-N 478.601 3.861 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8740944 IUGFFMBDQJVEDG-AYWGPLOBSA-N 482.577 3.784 30 40 JHEB CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 9242891 ABUBFPSOHDUKHM-JWVQYPTBSA-N 450.504 3.623 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9271654 IGMRKDWSQMTOCX-QHCPKHFHSA-N 461.518 3.877 30 40 JHEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C 12537335 IACCORXVQOCDJT-UHFFFAOYSA-N 469.636 3.781 30 40 JHEB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 12699299 UUGJAZPIJGWIRY-UHFFFAOYSA-N 493.511 3.945 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)cc2)cc1OC 18196993 AQFDESNXCRDLET-QKKBWIMNSA-N 451.914 3.947 30 40 JHEB N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1ccccc1C(=O)c1cccs1 58152785 JABQOXQLULYWLS-UHFFFAOYSA-N 456.483 3.832 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102860381 ZHRAYPOVFWDJRP-GOBYDPEUSA-N 464.562 3.782 30 40 JHEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c1 408772165 BUWDJESFGKGMSD-FQWPPLDYSA-N 478.545 3.502 30 40 JHEB CCOC(=O)COc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409303387 HENKEZUDNIQJCO-UHFFFAOYSA-N 458.312 3.546 30 40 JHEB C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nc2ccc(Cl)cc2c1=O 3446587 JGGDMKNQQPYQSE-UHFFFAOYSA-N 470.982 3.700 30 40 JHEB CC(=O)Nc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O 4265768 HNPWGNRJGSIKCT-BHGWPJFGSA-N 473.401 3.683 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 4326298 QBWPSXXVRKYFHE-JOCHJYFZSA-N 480.473 3.800 30 40 JHEB N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCC(=O)NCC(=O)O 8382615 QDCKBLSHXVVDAK-UHFFFAOYSA-N 474.258 3.694 30 40 JHEB C=C(C)Cc1c(OCC(=O)NCCCO)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764608 CJZFLHUJWOCPIG-UHFFFAOYSA-N 455.514 3.588 30 40 JHEB biogenic C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2sc3c(c2c1=O)CCC3 9509004 OSQOFZUZTZXOGS-UHFFFAOYSA-N 450.589 3.861 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(Cc3cccc(C)c3)CC2)nnc1-c1ccc(OC)cc1 12783753 RKNNOQUDBVYOSG-UHFFFAOYSA-N 477.634 3.885 30 40 JHEB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c2cccs2)cc1 19296913 OWIQHZVWHYECEL-RCZVLFRGSA-N 458.543 3.601 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c(O)c1 20309679 UIIHJWRZVSLAAC-HXUWFJFHSA-N 489.366 3.693 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 32506436 IHHXRBQJQIABHE-PLVXAOEYSA-N 484.521 3.558 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 33665450 KRBBCDRNBMAVSY-INIZCTEOSA-N 480.550 3.903 30 40 JHEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1 36395108 LPHKLNWUCJZICA-SCTDSRPQSA-N 457.534 3.764 30 40 JHEB O=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97944902 QWRQZNYNQCVTJH-UHFFFAOYSA-N 453.261 3.712 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 102489419 UGKSENZOLHRGSP-NXLSWJSLSA-N 464.562 3.619 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102693209 MXSNMHDAWWJRFZ-NXLSWJSLSA-N 482.577 3.870 30 40 JHEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN1CCOCC1 102891203 NFSXHWIROYFPFS-NPJIAGGLSA-N 494.588 3.626 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225925367 FREPQCAITTUKOX-UHFFFAOYSA-N 451.644 3.656 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cccc(OC)c21 408603289 GELPGYUVRHWILO-UHFFFAOYSA-N 461.305 3.581 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1 408702896 UTFJNYCQSZQCSP-HXUWFJFHSA-N 469.450 3.896 30 40 JHEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O 409222207 BCASZYFJWJIJBC-UHFFFAOYSA-N 458.942 3.646 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Cl)c1 409292541 UQWLUBVHPIWIEF-UHFFFAOYSA-N 478.730 3.809 30 40 JHEB CC(C)N1CCC(NC(=O)c2csc(Nc3cccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1 585293468 HTDFOLGJAWVLNI-SFHVURJKSA-N 467.643 3.587 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102864654 AKTUMRZWAOZVFZ-FDCFBWIESA-N 489.278 3.987 30 40 JHEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102374212 OOVOVGTWBHLTMK-SBXHHDGASA-N 482.552 3.757 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 26532810 UIRHIZZHNGHCFW-DEOSSOPVSA-N 498.551 3.539 30 40 JHEB CN(C)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21 2315659 QDZQVNGPYQTXPO-UHFFFAOYSA-N 491.525 3.595 30 40 JHEB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)c2ccccc2OC)cc1 13112856 TXWFKHKKHOFIDZ-UHFFFAOYSA-N 465.531 3.800 30 40 JHEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 49590257 MCVRTZMKJPUHGF-VWLOTQADSA-N 457.505 3.845 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 6498809 JJRXYMXKHLIQFW-QMHKHESXSA-N 482.964 3.574 30 40 JHEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409279936 IWEOEBQLWONZAI-NSHDSACASA-N 478.730 3.943 30 40 JHEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 8827237 BLAURPVBZLRXFG-QFIPXVFZSA-N 473.441 3.540 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 8818161 PHSNMVSGDFEIMM-HOGKFDNTSA-N 488.968 3.739 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9042894 KGDQUTSTBZFWJT-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC 9334303 OWSCWWCCHXMPAK-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nnc12 9665950 RQGUJXOFZFTTLB-UHFFFAOYSA-N 475.452 3.860 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O 408805644 BJKSYZLNODPBOP-QGOAFFKASA-N 453.292 3.690 30 40 JHEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3Cl)C2=O)cc1 408535766 ORJIUEHOGVBCHL-CYBMUJFWSA-N 450.676 3.713 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 408702607 LGFITSDSNPDLMA-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408564911 GJZXVEPFBDIZHZ-QQSVUBKYSA-N 454.486 3.659 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)c1 32507486 SGUJTFPLRXFDMJ-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)cc1OC 226062972 JMXXDAOMGYEIIY-UHFFFAOYSA-N 493.585 3.642 30 40 JHEB COc1ccc(OC)c(N/C(C)=C2/C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1 604403868 AWZGXZFXDZKZHZ-WLYOPYGYSA-N 479.485 3.698 30 40 JHEB biogenic C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 1410067 HNPJMBSRMHNSIY-UHFFFAOYSA-N 462.502 3.998 30 40 JHEB C#CCN(C(=O)C(F)(F)F)c1ccc(C(=O)c2ccc(N(CC#C)C(=O)C(F)(F)F)cc2)cc1 1622914 KJCCXICGSJYVMF-UHFFFAOYSA-N 480.364 3.975 30 40 JHEB C=CCn1c(SCCS(=O)(=O)Oc2ccc(Br)cc2)nc2ccccc2c1=O 3325541 GVUUPOVTKGOJDM-UHFFFAOYSA-N 481.393 3.846 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 8395932 JCTAELIBAHONMA-XBAFYDFSSA-N 497.573 3.618 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 8815746 DCAWQWBKLHNXGL-WOJGMQOQSA-N 455.898 3.753 30 40 JHEB FC(F)(F)COc1nc(N/N=C/c2cccnc2)nc(N2CCCC[C@H]2c2ccccn2)n1 8846702 GGQLMDHQIAWYSG-BMAFUFKNSA-N 458.448 3.780 30 40 JHEB COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 9440307 HPYPDAHLQCYNRD-JGNKGZAFSA-N 472.523 3.599 30 40 JHEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 9452183 UCMCNPMFGHDCSD-XMMPIXPASA-N 457.482 3.984 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 9672964 BEBQZTNQSLLUQZ-UPKQVVFYSA-N 487.618 3.995 30 40 JHEB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1 12667523 CBAAUUXIGOAHKL-HZPDHXFCSA-N 455.536 3.584 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 32504934 GSWMEGJCKZDLEQ-PFXHXHRVSA-N 464.996 3.501 30 40 JHEB Cn1c(/C(C#N)=c2\s/c(=C/c3ccco3)c(=O)n2-c2ccc(Cl)cc2)nc2ccccc21 96793289 TWXGVONYYAXCCC-OQUIENTHSA-N 458.930 3.583 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319114 XQCIHKIDXMLYQT-DGACYOFESA-N 457.621 3.756 30 40 JHEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN1CCOCC1 102891201 NFSXHWIROYFPFS-IUKMQXEJSA-N 494.588 3.626 30 40 JHEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 245296011 IZXJDWLNVCIZQW-ADUOGZPQSA-N 475.609 3.753 30 40 JHEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409306321 PMXZGLYJJLDRMT-UHFFFAOYSA-N 455.268 3.524 30 40 JHEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409364053 WCGOIAXNEIFSRK-UHFFFAOYSA-N 468.535 3.569 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)O)c1 1531318722 VHMVKCIFERCBKY-FSJBWODESA-N 458.312 3.847 30 40 JHEB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1 12879211 CVSVUBMKKLJWJG-QGZVFWFLSA-N 482.583 3.615 30 40 JHEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20193109 WFPVPLHYXPOCOH-VWLOTQADSA-N 492.572 3.839 30 40 JHEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1 20219312 GVMFNRHERRIUDC-NRFANRHFSA-N 456.926 3.641 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1Cl 20230478 WFXLRNMNVHWAGT-NRFANRHFSA-N 474.941 3.551 30 40 JHEB NC(=S)N/N=C(/CCN1CCCC1)C[C@@H](C1=C(O)C2=CCCC[C@@H]2OC1=O)c1ccccc1 73334410 ZKWYVCDYODDQID-KDBDDGKTSA-N 468.623 3.683 30 40 JHEB CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 102433968 WRKFEMBQVHWTFB-UGUGFTGJSA-N 452.551 3.857 30 40 JHEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102526333 QDDRWTSUOOCLLI-UYTDBDHRSA-N 452.404 3.586 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 102543241 WTBVACXVUJXYIK-ZHHPLPSFSA-N 491.544 3.811 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102733993 SQUALZSYGYMKCZ-AYWGPLOBSA-N 484.980 3.883 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 102862833 QDDBRAIIPNYGOP-ZHHPLPSFSA-N 468.550 3.521 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 108894826 AHBZPAYJPIANSF-QGZVFWFLSA-N 495.605 3.632 30 40 JHEB C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C 252505274 JFYYCQXZVIOBKU-YDZBGLDOSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccccc1 409221338 OUVVOWYVKPNCEG-HNYZTYFESA-N 453.564 3.782 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 4766902 LNFJWNBQGAWCKO-OWOPXTPDSA-N 476.913 3.813 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 9059300 GBRJWNZWTSVMBS-UHFFFAOYSA-N 494.529 3.812 30 40 JHEB COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 9375275 BGEDOKAFIZKVFV-FQEVSTJZSA-N 495.557 3.959 30 40 JHEB C#CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567251 WEGQFCGHNFLDFU-PUAOIOHZSA-N 457.530 3.955 30 40 JHEB CCOc1cc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 19727299 SJPWJSOQEIUQRL-WPCGYXSLSA-N 471.550 3.746 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)O 27532571 OPFGBABHBNXJGP-XDHOZWIPSA-N 464.474 3.956 30 40 JHEB N#Cc1c(COC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cn2ccccc12 32899357 FDKYWMIABXFMJH-INIZCTEOSA-N 457.939 3.608 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 102517938 GEZOEGAIXJRDLG-VAGBDARLSA-N 496.991 3.807 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1 102892894 PGMBKXCCKAWTLP-SBXHHDGASA-N 481.545 3.951 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 107595795 WNHYWNUGAMGAJY-CQSZACIVSA-N 457.506 3.964 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC 408871266 YMYLOUSWWVWELK-WJDWOHSUSA-N 483.318 3.699 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 8845705 NMUUUVZKZNZJPB-WLRWDXFRSA-N 478.486 3.861 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 8987596 ZMYSKYRBQJGODW-NRFANRHFSA-N 497.393 3.935 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1OC 12364148 UGJMJFPREHYHDR-YBEGLDIGSA-N 473.348 3.854 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OCC(=O)O)cc1 18195175 ZNVIIQCJQZGLJJ-NRFANRHFSA-N 459.502 3.830 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 19938441 BLOLFUQJRCQFNY-JOCHJYFZSA-N 480.517 3.599 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 26533475 LGIUZTBJWOOSTK-OAQYLSRUSA-N 464.430 3.984 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310564 FOMKZOPWWJEXLW-PBZJMDLASA-N 488.631 3.718 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102548095 QDNPYXNZWTXBHJ-NXLSWJSLSA-N 485.492 3.866 30 40 JHEB O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@]3(Cl)C(Cl)=C(Cl)[C@](Cl)(C3(O)O)[C@]12Cl 104262476 YYBHXXWZEXYZIP-KDXUFGMBSA-N 453.747 3.566 30 40 JHEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 139778985 JUPRFHROXZWXQS-AWEZNQCLSA-N 462.333 3.666 30 40 JHEB COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(OC)c1 408928492 AKOKCIICLRUDOF-HLTANSAUSA-N 469.563 3.783 30 40 JHEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(C(=O)O)c1 409363283 VKMBNDKWZKMHBO-UHFFFAOYSA-N 452.470 3.994 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 9122089 HUTQADDRVCTMBG-ZHHPLPSFSA-N 450.535 3.633 30 40 JHEB CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccco1 9296454 LTPKWRICMQAIAE-YZSQISJMSA-N 491.552 3.729 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1 12622148 UYLVBBXTWWMATA-CWJYSFMFSA-N 470.507 3.758 30 40 JHEB C=CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nc2cc(Cl)ccc2c1=O 12807681 KAGSFJDLPNCBCU-LJQANCHMSA-N 469.010 3.719 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 14091843 YGBWHVHXTMDGAF-UHFFFAOYSA-N 466.563 3.971 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 17180129 QLUJEBAEWMHFFJ-QFIPXVFZSA-N 485.533 3.644 30 40 JHEB COCCCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 19314511 FWXXUXTXXRNRKZ-MRXNPFEDSA-N 487.607 3.732 30 40 JHEB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1 36426278 HZAYGPPNEJUQSY-WOJBJXKFSA-N 483.590 3.742 30 40 JHEB C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1 95547051 FARBCTAYWWFVGC-AWEZNQCLSA-N 489.391 3.750 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975482 NQBDLAVFJIYHEN-IHIJCHFRSA-N 469.947 3.517 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311930 CFHOWBIXZOYDKN-VRVOZCJNSA-N 473.378 3.977 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 101864276 UIJHORLSXPZXSR-HOGKFDNTSA-N 467.522 3.613 30 40 JHEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N(CCN3CCOCC3)C2=O)cc1 105756996 MUTMCAXLVHALAR-PQHDRGKASA-N 480.634 3.904 30 40 JHEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C1CCCC1 118915713 RXDVZAPLJRNAQU-AWBSVRSOSA-N 458.595 3.523 30 40 JHEB in-vitro Cc1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])cc1C 408918025 FFYWBRPCNTXCFP-ZOVQAKDCSA-N 452.466 3.961 30 40 JHEB CCOc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 409067011 NHBRUPJZKSMSTD-GIJQJNRQSA-N 481.695 3.919 30 40 JHEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OCC(=O)O 409172850 LZFBOJYNVWLBAC-CAOOACKPSA-N 458.879 3.920 30 40 JHEB COC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531109803 FOKIHZIPZDTXKI-MSXFZWOLSA-N 472.339 3.891 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2805689 CGUHWNAREWAALB-OPAMFIHVSA-N 452.463 3.739 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 9281473 ZCHGMAVDHQDKNZ-IBGZPJMESA-N 491.525 3.981 30 40 JHEB CC(C)(C)OC(=O)NCC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@H]2C=C1 9430347 LWCMEDSZJVJAMU-HOTGVXAUSA-N 481.423 3.945 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)c([N+](=O)[O-])c1 9442790 ACGVGVJJIQDOAM-XDHOZWIPSA-N 455.334 3.834 30 40 JHEB Cc1csc([C@@H](C#N)C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCC4)n1 9467598 SUTAZLBOVROHPI-ZFWWWQNUSA-N 486.644 3.859 30 40 JHEB COc1cc(/C=N/n2cnnc2)cc(I)c1OCCOc1ccc(C)c(C)c1 12345678 XMGDBPQHZXKCQW-BHGWPJFGSA-N 492.317 3.848 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 13647439 JIVDJJULCSZCDG-HSZRJFAPSA-N 464.518 3.980 30 40 JHEB Cc1ccc(C)c(C(=O)C[C@@H]2S/C(=N/N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)c1 16779537 XTBNKKVBFBZNLK-OVJLLXBISA-N 456.549 3.739 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 18197092 FMCMMDCULPFGGF-XOBRGWDASA-N 462.462 3.999 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 20266767 XSZPUJOBGLUXGT-XMMPIXPASA-N 480.561 3.777 30 40 JHEB COCC/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1ccc([N+](=O)[O-])o1 105762191 HVRCIHQXOXNQJB-JIFJIOTJSA-N 457.331 3.971 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1Br 408917620 YNQUEBOPUCWFCK-UKTHLTGXSA-N 455.127 3.893 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1 409196865 ZLTQOKXLPIGDCU-RCCKNPSSSA-N 462.502 3.548 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1 409302350 FPFOGIUXARFKGK-UHFFFAOYSA-N 458.312 3.928 30 40 JHEB CNCc1cc(C)nc(SC2=NC(C)=C(C(N)=O)[C@@H](c3cccc(Cl)c3Cl)N2)c1C#N 409334985 JLWVXLKJLJEGBB-GOSISDBHSA-N 475.405 3.840 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1 409363971 VVSCVDLYOXNIFV-UHFFFAOYSA-N 460.446 3.789 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 9173174 QOBACYUXJDRWJA-MRJHHRETSA-N 458.917 3.623 30 40 JHEB Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)nc2n1 9254699 POIFXIAHNZKWIZ-UHFFFAOYSA-N 463.542 3.949 30 40 JHEB C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nc2sc(C)c(C)c2c1=O 12796391 WDJBJTTVMKTIKY-UHFFFAOYSA-N 490.695 3.504 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC 14010697 SUQRTRMXAUVLGK-YBEGLDIGSA-N 457.280 3.689 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 17122863 BAJUPEGXRNDIGG-QFIPXVFZSA-N 455.507 3.717 30 40 JHEB N#Cc1ccccc1COc1c(I)cc(I)cc1CO 34772880 NLPDGIHUHNNKQP-UHFFFAOYSA-N 491.066 3.839 30 40 JHEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O 59418659 FDSFDZROCBHLSN-UHFFFAOYSA-N 453.535 3.960 30 40 JHEB CC/N=C1/S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1CCc1ccc(OC)c(OC)c1 100107543 VIOTWEPYXITBFD-XUKXGFMLSA-N 459.543 3.734 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 102553629 MSRLVKDTZNEBBQ-MOBKVPTQSA-N 455.507 3.559 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 102715831 UGWMCTOJUIOWSA-MRJHHRETSA-N 462.458 3.795 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102799998 HQELHNSASIJGFT-NHFXJNLRSA-N 481.530 3.889 30 40 JHEB O=C(Cn1cc(/C=N\c2ccccc2I)c2ccccc21)N1CCOCC1 408961183 LDIDKTIDMKWNIZ-QRVIBDJDSA-N 473.314 3.855 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1F 409401264 AWFLNLHBSLJGQW-GKHNXXNSSA-N 497.910 3.646 30 40 JHEB CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 1568091206 PHSXREGUHWMIJC-YVWKXTFCSA-N 459.999 3.856 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc12 3301921 YDONHXUMWLTUCU-UHFFFAOYSA-N 457.462 3.562 30 40 JHEB COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 9215728 NGDOMLJLDAABPD-LTRAUPRXSA-N 476.352 3.826 30 40 JHEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n1C 9257476 OBNCYPXICPORCL-MRXNPFEDSA-N 454.556 3.583 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9557492 WUHMWYPTZKHWBI-MYUZEXMDSA-N 476.504 3.578 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCC2 9963018 RCWNLDGZQZQRBI-UHFFFAOYSA-N 481.555 3.705 30 40 JHEB C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccccc1Cl 13040148 LQUODAMVTJDSNL-INIZCTEOSA-N 463.003 3.880 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20229366 HBZDACOSHHRLEI-DEOSSOPVSA-N 480.536 3.691 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2nc(N3CCCCC3)sc2c1=O 38654630 BTYZBDKBYDWGTM-UHFFFAOYSA-N 499.618 3.547 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O 70700004 DJWFGVOOMBXVAG-BEOOSWCLSA-N 485.577 3.818 30 40 JHEB biogenic COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102563618 GJKDYUINKGPCOB-MOBKVPTQSA-N 485.533 3.568 30 40 JHEB CCOC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1I 408913579 MEPWAMOHJPWXOX-UHFFFAOYSA-N 462.239 3.696 30 40 JHEB COc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccccc1C#N 409097934 OARJFHHJYHIKOZ-YBFXNURJSA-N 454.529 3.822 30 40 JHEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1 2430298 UMWWCYILQGDGTF-CVKSISIWSA-N 457.515 3.890 30 40 JHEB COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(OC)cc1 4388705 NAGHJNVHHXCYSG-UHFFFAOYSA-N 457.581 3.881 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1 8845866 XDJJWAGZBPYWAX-UHFFFAOYSA-N 476.971 3.560 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1 9270362 PFOWAWPKJTUAHR-HOGKFDNTSA-N 462.502 3.593 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 9271344 SKAPYDCLTZDSBG-JOCHJYFZSA-N 475.457 3.786 30 40 JHEB COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1OC 12561144 PWFSMZGEAJTSPW-ACCUITESSA-N 457.552 3.607 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1 23983946 AXFIBKGHCZRUDB-UHFFFAOYSA-N 495.612 3.637 30 40 JHEB Cc1cccc(Cc2cnc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)s2)c1Cl 24757200 SSYHMBVXJSFWEN-UHFFFAOYSA-N 474.995 3.827 30 40 JHEB N#C[C@H]1C(=O)N=C2N=C(SCC(=O)Nc3ccc(Cl)cc3)NC(O)=C2[C@@H]1c1ccccc1 27526225 BPMQCNIUAIMGTI-NVXWUHKLSA-N 465.922 3.603 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 35980697 IHDHXQDUWUNWQL-YIEPVFBUSA-N 479.529 3.785 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C 102175541 HBFCXNUOSIWKAC-AYWGPLOBSA-N 451.567 3.798 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 102885709 WZURLZOFYFTPRL-ZHHPLPSFSA-N 469.534 3.949 30 40 JHEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@H]1COc2ccccc2O1 218494522 GSWJHCQDTGQYGC-HNNXBMFYSA-N 484.375 3.925 30 40 JHEB C/C1=C/CC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@H]3/C=C/C[C@H](C)C1=O 256333367 XNIXILZHFOBLTQ-DSYNMFIESA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro C#CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408567160 QAOCNBWZHMYXKL-DEXHYYOUSA-N 482.334 3.516 30 40 JHEB C#CCOc1c(Br)cc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1OC 408810327 IRNFBRCEEVUYGR-UHFFFAOYSA-N 492.366 3.831 30 40 JHEB COC(=O)COc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409306498 PJOCFCIUYWDWQT-UHFFFAOYSA-N 458.312 3.716 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O 409317783 VTCGXMNYALCWFX-UHFFFAOYSA-N 487.354 3.523 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC 8988105 YEGRYSCZMDCJJC-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB COc1cc(/C=N/n2cc(-c3ccccc3)nc2S)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 9562658 ZRCDTQAEWSBUTP-NRNUFAFJSA-N 480.590 3.744 30 40 JHEB COc1ccc(CN2Cc3nc[nH]c3C[C@H]2C(=O)NCc2ccc(C#N)cc2)c2ccccc12 15676316 OHALYPZWCZGCAG-VWLOTQADSA-N 451.530 3.686 30 40 JHEB biogenic,in-vitro C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 19928917 ONRYVGDHLBVVJX-QHCPKHFHSA-N 450.535 3.708 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20232145 GLOXOJVKBWHOFY-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 26118895 FODSAQWDZSRHJU-UHFFFAOYSA-N 487.647 3.997 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32505896 LLKUXVODMSYEBZ-QSXARVNPSA-N 495.022 3.510 30 40 JHEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639297 CAZPOABLBMANJE-QTTXMIHLSA-N 465.822 3.894 30 40 JHEB CCOC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F 100228590 LFBSPNZSMTUBTK-KRWDZBQOSA-N 457.273 3.947 30 40 JHEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102890333 YBALACCOPAMBIN-SBXHHDGASA-N 457.482 3.828 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918543 QEYAEUZKMOAMQZ-VQXSEEPRSA-N 458.599 3.758 30 40 JHEB CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 408925970 VHOUGLVOVIVXDJ-LPYMAVHISA-N 499.461 3.675 30 40 JHEB CCOC(=O)COc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC 409072274 JNDXUOQCWNMWQV-UFFVCSGVSA-N 467.276 3.539 30 40 JHEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)N1CCOCC1 409150201 ASPCKNZEGCOYQV-CVKSISIWSA-N 453.564 3.885 30 40 JHEB C[C@@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1 1667575438 JHIMKMJSPURRIM-BPTIKWQBSA-N 456.568 3.923 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2286883 KZCOHFIAISUGPW-RHWKPLOXSA-N 472.566 3.638 30 40 JHEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1 4082717 KBIMHSAFZASRKB-IBGZPJMESA-N 457.534 3.691 30 40 JHEB aggregator CC(C)CNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12 8836174 DOLRRBDTAGHONC-KBKYJPHKSA-N 481.354 3.903 30 40 JHEB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)ccc2n1-c1ccccc1 9378309 ZUCJNTIWKXWGCD-UHFFFAOYSA-N 455.430 3.909 30 40 JHEB CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1 9707572 LNIQKLLIQGNPCN-UHFFFAOYSA-N 496.574 3.529 30 40 JHEB CN(C)c1ccc([C+](c2ccc(N3CCOCC3)s2)c2cnc(N3CCOCC3)s2)cc1 16186504 FABMRUSXIFUZPN-UHFFFAOYSA-N 469.656 3.963 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102374122 OHKVRBNKTQLIAG-IUKMQXEJSA-N 478.589 3.926 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C 102877252 JRMKGPJUKOYSJB-ZHHPLPSFSA-N 451.567 3.942 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1 222587100 KHPGGKXNVQVANJ-GOSISDBHSA-N 453.564 3.680 30 40 JHEB COc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563211 JKDHRTZXEPWJMD-FUHWJXTLSA-N 494.363 3.887 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(I)cc1 408743650 WONIQCVFBUBOPT-IEEVUCOHSA-N 483.718 3.711 30 40 JHEB CC[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I 409353131 HGFFKJQMVLGTHD-GFCCVEGCSA-N 463.275 3.766 30 40 JHEB COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404004 JNKIVDSAWZVQMO-GOSISDBHSA-N 470.529 3.952 30 40 JHEB CCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O 1476189 JNLNTHDXEOWCMC-IBGZPJMESA-N 475.932 3.624 30 40 JHEB biogenic COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2438661 DWZFCARGDDJJQS-RWPZCVJISA-N 499.552 3.977 30 40 JHEB COc1ccccc1N1CCN(C2=C(NC(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1 9090869 TYRSQVLNIARWGW-UHFFFAOYSA-N 473.554 3.600 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)c1 20193173 CUOYNZBBAAGSRQ-NRFANRHFSA-N 474.941 3.506 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(OC)cc1 20219786 OEYHHIPZKTYDNR-XMMPIXPASA-N 476.577 3.962 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1 36037731 XPYGHKKHRUEJIE-ARBPTSGCSA-N 497.569 3.699 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408908002 AFXDBPQWKVVILO-XDHOZWIPSA-N 454.523 3.788 30 40 JHEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C1=O 409046719 LKSJAZJCCRQXRA-JXMROGBWSA-N 461.131 3.985 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1 409319386 FHMRASXZABFJHW-CYBMUJFWSA-N 458.312 3.846 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409348006 PPZOTPSOZSWILL-GOSISDBHSA-N 474.517 3.722 30 40 JHEB COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409350928 UVZAKHQLQDDCLK-UHFFFAOYSA-N 453.090 3.518 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 409405991 PPADTAJHTJXFIU-SNHGZMDHSA-N 451.866 3.968 30 40 JHEB CCOC(=O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 1531384657 KIPASRXIRLFACK-CVKSISIWSA-N 472.457 3.796 30 40 JHEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 20310499 LFABIFMLPWQKEN-DEOSSOPVSA-N 478.589 3.909 30 40 JHEB C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@](=O)CC(=O)NCc1ccc(C)cc1 35683069 YABFTSUZOGBZGE-PMERELPUSA-N 487.423 3.550 30 40 JHEB O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@@]3(Cl)C(Cl)=C(Cl)[C@](Cl)(C3(O)O)[C@]12Cl 104262486 YYBHXXWZEXYZIP-MAUMQABQSA-N 453.747 3.566 30 40 JHEB CC(C)[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118918781 LTZTXAMQQZBEQH-GXFOVTQPSA-N 460.615 3.908 30 40 JHEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cc(C)cc([N+](=O)[O-])c3C)o2)cc1 408720828 DYZGDNNYJVITMT-ROTLSHHCSA-N 499.491 3.835 30 40 JHEB N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408772578 DBDLAPVORJMTQQ-XNTDXEJSSA-N 460.671 3.671 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br 408928369 ALTMCSPZFOQUIJ-HIZUVTEDSA-N 492.189 3.685 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O 409054013 PSNZHLCZINFICS-UYRXBGFRSA-N 453.516 3.874 30 40 JHEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 2211954 YUCDPCPTHPFCIN-LGJNPRDNSA-N 462.922 3.930 30 40 JHEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O 3646353 ZFNRYHQEMGVCKS-HXUWFJFHSA-N 451.482 3.501 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl 8893312 AFEFBYFNPFLYBF-JOCHJYFZSA-N 488.943 3.788 30 40 JHEB Cc1ccc(C)c(Nc2nc(N/N=C/c3cc(Br)ccc3O)nc(N3CCOCC3)n2)c1 8935090 UCVFZPUGBXVRHC-ZMOGYAJESA-N 498.385 3.983 30 40 JHEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)S2)cc1 16691469 PZFOWABEMITJSM-XSFVSMFZSA-N 454.508 3.722 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 20133449 PWIBMVRKAOEUKL-GOSISDBHSA-N 458.540 3.588 30 40 JHEB N#CCCN(C(=O)COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)c1ccccc1 20854905 WCJQIVRQNNMVGY-PKTZIBPZSA-N 459.546 3.872 30 40 JHEB CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cc(C)ccc1C 96306008 XQFVNSLDRFSHHA-GCJKJVERSA-N 473.558 3.768 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 169693423 YKUNGWPTQJSVOV-JGAQIPAXSA-N 456.495 3.550 30 40 JHEB CN1CCc2c(sc(NC(=O)CSc3n[nH]c(COc4ccc(Cl)cc4)n3)c2C#N)C1 408582426 OCEKBWMHJBQAHR-UHFFFAOYSA-N 474.999 3.689 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1 3630985 LIXIKWOHZARZKV-XNAIMREJSA-N 462.340 3.625 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 6498808 JJRXYMXKHLIQFW-WAIKUNEKSA-N 482.964 3.574 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8743822 FWRJABIOEXAZKK-QHCPKHFHSA-N 461.518 3.959 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 8838237 BMNOJRKOADTAEQ-HSZRJFAPSA-N 460.486 3.886 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 9242518 IQEOYILOQWHDRH-HOGKFDNTSA-N 470.953 3.875 30 40 JHEB CCOC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1 13731999 LZXPWMLKOJXGKV-UHFFFAOYSA-N 465.531 3.721 30 40 JHEB CN/C(=N\c1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 18154080 YSZAEKRWZZYNMO-HNNXBMFYSA-N 483.880 3.825 30 40 JHEB C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCC(C(=O)OC)CC4)c3)c(=O)c2c1 20739383 PXGUGOTYFQROIU-UHFFFAOYSA-N 475.545 3.674 30 40 JHEB CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO 101011819 JSMLJHVNWQPILB-FXSWLTOZSA-N 462.736 3.760 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310328 JORZPLMWCMCUDR-WNJSPFFUSA-N 458.605 3.710 30 40 JHEB COc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 408757210 WAJCHZWNNQSAJI-YDZHTSKRSA-N 465.422 3.975 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1F 409343696 HWGFWHMZQOIEGO-UHFFFAOYSA-N 496.882 3.803 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2 4789386 ZYIYQHDZKJBLOP-NNIZRDCOSA-N 481.545 3.904 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9361180 HFQLCCMYTSPOKO-HSZRJFAPSA-N 489.528 3.990 30 40 JHEB N#Cc1ccc(Oc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9377547 BKQWQEHGUPJOPB-UHFFFAOYSA-N 460.471 3.866 30 40 JHEB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 19848627 RJDRIEWERHSMQZ-UHFFFAOYSA-N 472.320 3.857 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 101311457 UOIPVWNJZYWCJE-CFCAOHIFSA-N 472.485 3.689 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101313209 PAJFAYXEYLFNMF-MYDZZUQKSA-N 459.431 3.713 30 40 JHEB S=C(N/N=C\c1cc(Br)c(I)o1)Nc1ccccc1 408952166 KSNCLHHJEZVETQ-CHHVJCJISA-N 450.099 3.967 30 40 JHEB C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)C1=O 2159567 QZMATKHXFYOUTB-UGKGYDQZSA-N 450.336 3.801 30 40 JHEB biogenic CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)cc2C1 9284015 RYXFRMLYYLUDPM-HNNXBMFYSA-N 489.619 3.529 30 40 JHEB COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1OC 12390140 QHHOKRXPYYRZHE-HAHDFKILSA-N 480.561 3.503 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 15836981 QDSAUAYLEAXGNJ-VOIUYBSRSA-N 484.508 3.970 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(O)c([N+](=O)[O-])c1 18272415 IUFOPLJAKIEFJG-NWAJEPAYSA-N 469.453 3.535 30 40 JHEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)c1 44974019 OVBKTXYRDRRGBY-QFIPXVFZSA-N 487.556 3.803 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102498867 SYVHUUSNVPDGHO-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCOC)cc1OC 102712066 ZIJKWZPAXUMWGZ-AYWGPLOBSA-N 469.534 3.869 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(OCC)c(O[C@H](C)CC)cc2Br)C(=O)NC1=S 408903525 ZCHWFFRJOTUORA-ZMTLZGASSA-N 467.385 3.838 30 40 JHEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O 409066524 NIRNRLCSFJVXQY-UHFFFAOYSA-N 490.350 3.964 30 40 JHEB CCCCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9455396 NPZDNARJMGIDMA-XAYXJRQQSA-N 470.489 3.587 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 13426846 LSPGZAJUPCGFDG-QHCPKHFHSA-N 460.486 3.886 30 40 JHEB C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13678162 CZKNBRWNLFCZJX-DEOSSOPVSA-N 464.543 3.988 30 40 JHEB C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21 13898033 NZOGZTJIRJYUSA-LJQANCHMSA-N 463.125 3.652 30 40 JHEB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 14198196 WJVVJZXGUDHIOD-VWLOTQADSA-N 474.542 3.629 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639321 HOHCHHSNQVDYCF-QEFAFFRZSA-N 465.822 3.750 30 40 JHEB COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1 58650072 NKXJSCXEAVZSMF-UHFFFAOYSA-N 461.591 3.749 30 40 JHEB in-vitro C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2nc(N3CCCCC3)sc2c1=O 65320128 PCDUURRKVQNYBM-UHFFFAOYSA-N 483.619 3.963 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 107884686 MRJUCZBMUZUKST-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408569744 XNRNIGTUXKWXOF-QJVOSDODSA-N 488.338 3.591 30 40 JHEB CC/N=C1/S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C(=O)N1CC 408932213 UWLOSIHEGFNPCL-GQEMLDKXSA-N 457.346 3.623 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OC 409340309 UVUVHFLAXGMUAH-CPNJWEJPSA-N 456.545 3.815 30 40 JHEB CCOC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409404290 KIPASRXIRLFACK-UHFFFAOYSA-N 472.457 3.796 30 40 JHEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1 8923549 GSYKNKZACZKWNR-UHFFFAOYSA-N 465.594 3.816 30 40 JHEB N#Cc1c(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)n[nH]c1N 9715222 OHMWGDJLEGTICP-UHFFFAOYSA-N 459.941 3.791 30 40 JHEB N#CCCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1F 24991581 BCVWRBLBOQMUHQ-UHFFFAOYSA-N 465.554 3.640 30 40 JHEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639299 CAZPOABLBMANJE-DBOZTHHTSA-N 465.822 3.894 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 35982569 ZQYFALOTDQCFPJ-YOQPTCTGSA-N 479.529 3.785 30 40 JHEB Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 36386986 YFOUWLZZEALHBF-UHFFFAOYSA-N 483.619 3.691 30 40 JHEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 59600203 XBWOHUXFARUWCK-JDCXBEBJSA-N 478.545 3.502 30 40 JHEB CCCCc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 95474451 YUFQRTTYCFTKOD-UHFFFAOYSA-N 475.637 3.586 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC)cc1 100821071 AOPZHGVSMKSPNE-VHXPQNKSSA-N 471.604 3.835 30 40 JHEB O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)c1 102629361 BEURHGVMWWWDDV-QQTULTPQSA-N 477.454 3.663 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)s1 102930299 LXMYGGXWDHYOMU-WOOAAIBNSA-N 475.998 3.557 30 40 JHEB O=C(O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br 408866366 FGQYIFIDAABBBC-NVNXTCNLSA-N 451.273 3.943 30 40 JHEB CN1CC/C(=N\O)c2ccn(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O 3926788 NJODDWBWSIFQMT-HPNDGRJYSA-N 454.546 3.656 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccco1 9067416 RRJIXYQOJVOFHS-IBGZPJMESA-N 465.333 3.887 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(C(=O)O)cc3)c([N+](=O)[O-])c2)cc1 9613486 KAAUKCKMXOPQKY-LPYMAVHISA-N 470.463 3.548 30 40 JHEB Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2CCCN2CCOCC2)c1 9665877 ICWUWLWGFDUNAR-YMVPSHTBSA-N 484.597 3.817 30 40 JHEB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc2C1=O 11224989 XUSNHOSPOLIHLX-KRWDZBQOSA-N 459.502 3.684 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 15012481 GYXXUOARSYDNFH-DHDCSXOGSA-N 475.270 3.828 30 40 JHEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2ccccn2)NCCc2c[nH]c3ccccc23)n1 18077352 ZQDZBSVDMQFLQC-UHFFFAOYSA-N 459.579 3.889 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1OC 19972586 ZBKWKNDKBMDFPD-QHCPKHFHSA-N 468.550 3.551 30 40 JHEB COP(=O)(OC)c1nc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)oc1N1CCOCC1 27025304 CYAPEWXQDWNQSS-SRZZPIQSSA-N 497.901 3.845 30 40 JHEB Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 35301276 YBPLVYTZDIBFNG-UHFFFAOYSA-N 468.535 3.593 30 40 JHEB Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)CSc1nc(N)c(C#N)cc1C#N 98086791 YWJVXAZRMWOFRL-UHFFFAOYSA-N 490.923 3.816 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC)cc1 100974289 YJUOSBIULCDUAM-JHHKTYBCSA-N 460.577 3.947 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102516479 INAWUJQQKOSWOJ-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 102927946 UNRHTXWLLVNGBG-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 408548522 ICGKKXYPTCCGAA-YBFXNURJSA-N 470.909 3.722 30 40 JHEB Cc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 408918933 QTXMCQSFSRYRLL-CVPVQDPWSA-N 464.157 3.907 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c(OC)c2)C1=O 409055037 XSLURLZPPVTZKK-BOPFTXTBSA-N 459.907 3.916 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)NC1=S 635649 FEQRDHALABULQG-GZTJUZNOSA-N 450.589 3.719 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 8817795 QKECGTPUPPYZQE-QHCPKHFHSA-N 450.535 3.790 30 40 JHEB Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)n(C2CCCC2)c1C 9378327 TXCSRISXRUMKDU-UHFFFAOYSA-N 475.640 3.816 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 12468643 HXBGDCGZFXDGAF-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB C/C(=N\OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cc2ccccc2o1 12528697 BWBPNIANOXAYHG-ZXVVBBHZSA-N 491.569 3.860 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20231597 BAPFLDZDDKGATI-QHCPKHFHSA-N 450.535 3.790 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20264409 VKDBVQCMGKVUOZ-DEOSSOPVSA-N 498.551 3.534 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(O)c1 20309452 JAAGLYDVHAFTQH-VWLOTQADSA-N 494.588 3.825 30 40 JHEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 24774757 VAFIYXOHIKPYCB-VWLOTQADSA-N 499.592 3.975 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@@H]21 32504921 QOXDREMOAUWDGX-DGJSXLQFSA-N 464.996 3.501 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32505185 ZGSUCKJPRFKYNT-VLWKVARASA-N 485.414 3.846 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CC)cc1 100821189 QTJQCGOIFSFFKG-FCQUAONHSA-N 486.575 3.735 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301445 YADTXILTBIDZGA-BEXULBFXSA-N 471.648 3.685 30 40 JHEB COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225638952 IBPSWPNOIPLOEP-DXIQSLLYSA-N 465.955 3.751 30 40 JHEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1 408564142 VCEDITJJNWKSSC-SFHVURJKSA-N 468.229 3.587 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)ccc1Cl 408723403 VKCHDBXERDPSOW-NANWFHKFSA-N 450.878 3.918 30 40 JHEB C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/N=C1NC(=O)CS1 408975191 IZKYWJBZTBNCNC-LVTHFBOMSA-N 458.588 3.905 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409341757 FVEDWGPNNDINEX-UHFFFAOYSA-N 469.523 3.999 30 40 JHEB C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(Cl)ccc2c1=O 8750336 SYBXSHVPKJWKSK-HXUWFJFHSA-N 455.967 3.928 30 40 JHEB COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc1 8876286 NCQYQQCGSLKVKP-SGCYSOCQSA-N 473.481 3.502 30 40 JHEB biogenic COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C 9135541 ZHEILSABGIENCF-NRFANRHFSA-N 496.951 3.937 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 9242352 OLWHDLHBKMAZCY-ZHHPLPSFSA-N 452.551 3.943 30 40 JHEB COc1cc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)ccc1OC(=O)c1ccco1 9283998 HPLNJVKMRROSOZ-GLYQIKNISA-N 499.426 3.910 30 40 JHEB O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C/c2ccc3c(c2)OCO3)=N1 9358368 LOXNCPZHGLSJRC-BTHWYHFWSA-N 465.318 3.672 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN(C)C 13427450 LXRNLRZYNZQWGF-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB N#Cc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 15183854 MKKMWVKNDMZFAU-UHFFFAOYSA-N 470.558 3.863 30 40 JHEB CCOc1cc(Br)c(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1O 16688122 OAWTXGOJCQAXDT-DJKKODMXSA-N 492.189 3.937 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc([N+](=O)[O-])ccc2O)cc1OC 18197763 CYEZOTROERQJOQ-MPBGBICISA-N 478.461 3.705 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198165 POPVTOPPMIQJPU-BSEYFRJRSA-N 492.532 3.737 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32635313 ABFAYIBGMXZNSX-QVYPKILJSA-N 452.960 3.713 30 40 JHEB CN1/C(=C\C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)C(C)(C)c2ccccc21 32666267 CQBSMPJWGFOHGW-JUKZXFSCSA-N 469.488 3.936 30 40 JHEB O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95538079 SUGGYOXKCMTXJF-UHFFFAOYSA-N 451.277 3.908 30 40 JHEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 100914880 SWDNLVJVNOMMMY-FSSWDIPSSA-N 455.470 3.556 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1C 101164502 CNWPARKETFWMBV-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101300922 ITQHSNKKGOVUES-FBILQTODSA-N 471.387 3.674 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)nc1C 102883896 MYSPPEIUCRCHSL-LFVOPCPISA-N 494.525 3.882 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC 102886097 GKWNHMMVXXJTDG-NXLSWJSLSA-N 497.544 3.713 30 40 JHEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 102926954 JKYAGFDLVZZXOV-NPJIAGGLSA-N 471.557 3.952 30 40 JHEB CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@H]3O[C@@]34CC3(CC[C@]4(C)[C@@H]12)OCCO3 118919169 RIHYEPXTXIUQGL-LVESABCXSA-N 476.610 3.824 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 408586597 AQLLZLCRSARHEV-VCHYOVAHSA-N 456.882 3.633 30 40 JHEB C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 409081257 PGVHFXFIFFHKHI-GZTJUZNOSA-N 476.245 3.535 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC#N 409170993 YBANMQUTFJMWCF-ZDLGFXPLSA-N 457.895 3.926 30 40 JHEB O=C(Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21)N1CCOCC1 1531385873 ZLFQZTHVSNLNMQ-UXHLAJHPSA-N 491.551 3.759 30 40 JHEB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(Cc1ccc(C#N)cc1)CC2 1549168708 YKRXYVVAOKEQED-RUZDIDTESA-N 456.590 3.773 30 40 JHEB COc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3C#N)C2=O)cc1 2151093 AUVMQILUDLQWSE-HXUWFJFHSA-N 469.526 3.815 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 8817177 AHUAFPVLXBJYHF-QHCPKHFHSA-N 489.532 3.619 30 40 JHEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1 8856348 QXOUEHXZQRHXFZ-SBXHHDGASA-N 464.562 3.955 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 9339547 VBNLGORJSANCMY-MOBKVPTQSA-N 456.539 3.759 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cccc1C 10001271 QGTYEASOVSBQDK-UHFFFAOYSA-N 495.605 3.759 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC 12349820 KBCADCKIQIHHIY-CMJOXMDJSA-N 492.532 3.737 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 18228587 QMKZCWIQVHSOGF-FTGDVKAGSA-N 494.642 3.580 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 19787443 VVONKGWFFDSTRF-HGCVRZETSA-N 450.535 3.721 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1 20609389 OCYUWPJOQXDFNO-OWOPXTPDSA-N 492.366 3.634 30 40 JHEB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1NC(=O)c1ccco1 35310595 GMIWKYXNTBRCMS-UHFFFAOYSA-N 466.519 3.563 30 40 JHEB O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/Nc3ccc(S(=O)(=O)O)cc3)=C2N2CCOCC2)c1 38344787 MGMDUTAQZRBQBZ-LIZDFVAPSA-N 484.534 3.703 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102518153 HXQGQUPAJCJDOD-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c1C 102533361 OATYQTHCDCANED-IAMBOQNYSA-N 477.492 3.964 30 40 JHEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)o1 408727346 PRSUCMAXAFJFSM-PCLIKHOPSA-N 492.540 3.621 30 40 JHEB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/C(=O)c3ccc(Br)cc3)cc21 2274008 GVNOMTTZIUATIN-NUGSKGIGSA-N 460.259 3.902 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9072284 AWZSMKAOKKLRHC-NRFANRHFSA-N 453.495 3.524 30 40 JHEB CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCN2CCOCC2)cc1 9440253 KETYTOUPFGHNTE-ZAROTGLESA-N 484.597 3.681 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(Cc2ccc(F)cc2)c1C 9663688 YKGBEVUYNPAQRP-UHFFFAOYSA-N 477.525 3.576 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 13127363 RONVDSPJPCMQOL-QHCPKHFHSA-N 468.550 3.720 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 20230105 BKQAMHJVGXVJKQ-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 32995896 LXBPPUSVRBFUOV-FQEVSTJZSA-N 494.569 3.646 30 40 JHEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1 101062543 HEYIWBWNVHCHPT-LFVOPCPISA-N 450.292 3.861 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101317142 FOCOSBDFHZNPAN-NHKDPIBXSA-N 456.633 3.964 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102714180 HCTVBAPCIQYDFG-NXLSWJSLSA-N 489.528 3.565 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C 102805716 ODCJEKZNEHKSHY-SELCWUDQSA-N 498.513 3.783 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC 408742217 VHPIRLFLLXQKFY-MHWRWJLKSA-N 471.307 3.997 30 40 JHEB CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c1 408879455 GGITUSNNYUBSEF-ULIBHWOYSA-N 451.478 3.536 30 40 JHEB COc1ccc2c(c1O)[C@@]13C=C(OS(=O)(=O)c4ccc(C)cc4)C=C[C@H]1[C@@H](C2)N(C)CC3 4972553 XGADJFSQHMBDSQ-BKSPAHHJSA-N 453.560 3.683 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9046021 WHFHTAYBCCACGB-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 9357901 ZTQXLZBIQBZBEZ-QFIPXVFZSA-N 479.920 3.976 30 40 JHEB COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726728 VEWUYNLAUIMGFI-ZDUSSCGKSA-N 454.581 3.992 30 40 JHEB C#CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21 14943744 IWLIFFRYHMNBMZ-LBCJCTBSSA-N 495.966 3.535 30 40 JHEB C/C(=N\OCC(=O)Nn1c(COc2ccccc2C)nc2ccccc2c1=O)c1cccs1 16363041 IZUFSMIJHJLQFY-WPWMEQJKSA-N 462.531 3.856 30 40 JHEB O=C(O)c1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2C(=O)O)c2ccccc12 17418315 VNYKNNRCIZLXTK-KGRJIBJCSA-N 454.446 3.918 30 40 JHEB C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccccc1 20416404 ROAWNWWNTOAOGP-UHFFFAOYSA-N 460.556 3.544 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C 21486968 KYZDJKHEKMDKMF-XMMPIXPASA-N 482.552 3.833 30 40 JHEB COc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 100229410 ZWJVIJDZDBAUJB-WTXRDPECSA-N 473.485 3.569 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101303319 FZDDSRCBJQWXMQ-PKBLUPHSSA-N 485.414 3.982 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102600355 RUBQAFNNEPRPOT-AYWGPLOBSA-N 469.534 3.807 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 205710813 JHUJEQRJZJOLOU-MHWRWJLKSA-N 482.352 3.848 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 408805424 JYVZFEZCKUHTOZ-MHWRWJLKSA-N 459.683 3.781 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 103011196 UHACTSFCGPUNLY-ZLGUVYLKSA-N 467.543 3.690 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 59139872 HRNYJTGWQLNNQQ-UHFFFAOYSA-N 451.504 3.501 30 40 JHEB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1c[nH]c2ccc(Br)cc12 12311210 VXNWCNSCWAECJN-SSDVNMTOSA-N 494.440 3.810 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@H]2C)c1 61991200 WANPKANMTAFMSM-MELDKPOLSA-N 454.611 3.731 30 40 JHEB C[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2 12771516 AIQZYXFDRCAEDR-CYBMUJFWSA-N 461.503 3.636 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Br)cc1 13423899 QRYCGJWHGVGXQU-GTOLFZDISA-N 462.325 3.737 30 40 JHEB O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccc(Br)cc1 8763530 CPACHDFYLRBMJH-TVSCDJBNSA-N 470.352 3.881 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1cc2ccccc2o1 8893266 RDAJRVKCCNBVEN-JOCHJYFZSA-N 466.921 3.997 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OCC 9261197 KDSXTNHOBPHXHQ-NTEUORMPSA-N 456.314 3.622 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 9411292 ONGRBZVFPSEBKJ-JOCHJYFZSA-N 455.507 3.716 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)nnc12 9597133 VHIYVPSIEFWAHB-LBPRGKRZSA-N 484.925 3.911 30 40 JHEB COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1 9678578 BAPDGXJHYCMEFD-VFOOBRQFSA-N 495.342 3.890 30 40 JHEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)Nc1ccc(F)cc1 409404080 KBSJZBPPWBCGMJ-YKTUVVHCSA-N 467.884 3.638 30 40 JHEB C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I 409242826 PGFRHPWCCQBHGE-SFQUDFHCSA-N 460.271 3.949 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508133 XXYQNYVZUYIGJA-ZOSYWJFYSA-N 458.605 3.913 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 138517984 GVXNVYPYHZWHLG-YHJVDBJQSA-N 488.562 3.504 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 1531333393 LMJZEBFHOSWHJS-ZVBGSRNCSA-N 459.256 3.631 30 40 JHEB O=C(O)[C@@H](Cc1ccccc1)/N=C(\O)CCCCC/N=C(\O)N1CCn2c1nc1ccccc12 82063250 FGSUFNFKVIVYCH-HXUWFJFHSA-N 463.538 3.983 30 40 JHEB biogenic CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8857805 NAPSKZVCSDPLAE-DEOSSOPVSA-N 464.562 3.774 30 40 JHEB COc1ccccc1/C=N/Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 8872726 IUNMVHZVUNOSAT-OEAKJJBVSA-N 484.358 3.669 30 40 JHEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9222568 OYAGWMOUMIBEKH-BVAGGSTKSA-N 472.932 3.884 30 40 JHEB CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C 13769077 GKDRUDINMYDCRM-BYNJWEBRSA-N 455.518 3.625 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1OC 20149959 JCVJVLBUEJASHO-NRFANRHFSA-N 450.491 3.590 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 20332797 PXPWZUDVIXHOOT-BXKMTCNYSA-N 464.562 3.939 30 40 JHEB C=CCOc1c(Br)cc(CNCCSc2nnnn2-c2ccccc2)cc1OC 22108121 PRJHSHYKAYLUTQ-UHFFFAOYSA-N 476.400 3.880 30 40 JHEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(C)nn(C)c2Cl)c([N+](=O)[O-])c1 25043106 YTTDXGLREWGVPP-SRZZPIQSSA-N 478.918 3.546 30 40 JHEB O=C(O)c1ccc(/C=N\Nc2nnc(N/N=C\c3ccc(C(=O)O)cc3)c3ccccc23)cc1 31670011 AWZXAGRDDUBGQH-WFBNZKAHSA-N 454.446 3.918 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Br)cc1 33780460 LIXIKWOHZARZKV-VOZBZGINSA-N 462.340 3.625 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 33834261 UMSQTXBRICKMLL-YHBQJITHSA-N 461.942 3.533 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(O)cc1 102878109 MFJMGZJVTDYQBJ-GOBYDPEUSA-N 464.562 3.869 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102894010 UBQNIMMYDUYYHD-AYWGPLOBSA-N 467.562 3.813 30 40 JHEB O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2C1=O 102946496 PUXUSCGZHRZRQN-UHFFFAOYSA-N 483.436 3.594 30 40 JHEB C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN(Cc4cccc(C)c4)C3)nn2c1OC 257235204 GWWQFEPXCCZMOM-QFIPXVFZSA-N 461.610 3.969 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702616 LUBRWOXHQYWJTM-OAQYLSRUSA-N 470.478 3.702 30 40 JHEB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1 408728495 NLQGDXUAGOZQRL-JRFXRKNHSA-N 451.478 3.536 30 40 JHEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OCC 408764216 QSNHSEYWKSRRDI-UDWIEESQSA-N 488.347 3.709 30 40 JHEB O=C(Cn1cc(/C=N\c2cccc(I)c2)c2ccccc21)N1CCOCC1 408960584 HBCJCLQWBMBUKD-QRVIBDJDSA-N 473.314 3.855 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1450334 ZRZKRMLWGHXOON-FQEVSTJZSA-N 465.418 3.691 30 40 JHEB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1 9032137 KUQGKEMFMAKLFH-UHFFFAOYSA-N 488.525 3.972 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21 9557566 UJKPPWYISRGIRB-YMGMXPECSA-N 490.556 3.536 30 40 JHEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1 9846471 DYVJUJOZZVDERR-VFOOBRQFSA-N 495.342 3.890 30 40 JHEB COc1ccc(CN/C(=N/OC(=O)Nc2ccc(Cl)c(Cl)c2)c2nonc2N)cc1 12420706 IAAGNRRPLWYBRC-UHFFFAOYSA-N 451.270 3.667 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20190075 BEBQZTNQSLLUQZ-GNSUPJDDSA-N 487.618 3.995 30 40 JHEB N#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)s2)cc1 23227526 ISLAIGSGFCUIMO-OAHLLOKOSA-N 453.524 3.833 30 40 JHEB COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1 27460997 PFCKBILFIDITAH-OVPFCUNLSA-N 487.968 3.703 30 40 JHEB CCN(C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@@H](C)c1ccc(C#N)cc1 32800898 GQCMVQQPIHVFTG-QFBILLFUSA-N 451.523 3.547 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OCc2cn3ccccc3n2)cc1 35351411 BDZZSBKCUYKTRO-UHFFFAOYSA-N 489.557 3.636 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 137580906 PKMNGALEPPSPIT-YHJVDBJQSA-N 461.942 3.533 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1 408740570 HBMHOCMDYGYGOO-WUWVFJBVSA-N 481.715 3.777 30 40 JHEB C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC 408866607 IIWYMHGTUPXQAW-RGVLZGJSSA-N 484.328 3.552 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)cc1 1531303672 OGUIMDRXZWATMX-ZMOGYAJESA-N 472.339 3.936 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)(C)C)c1 3316448 UFIJAZKOZHNACU-UHFFFAOYSA-N 464.971 3.793 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2ccc([N+](=O)[O-])o2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9097065 RXJQSFSEQOFAMN-VXLYETTFSA-N 465.831 3.996 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1 9436963 CWWBTUSHENEOCY-HXUWFJFHSA-N 480.344 3.979 30 40 JHEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)s3)S2)cc1 12411025 NUTTZEZAOMWTBG-PGRIZOJTSA-N 478.983 3.919 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1 20327615 CXIVISNNYVERED-QHCPKHFHSA-N 495.532 3.676 30 40 JHEB C=CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 22351982 POMBVNLONKNSIV-UHFFFAOYSA-N 490.931 3.903 30 40 JHEB N#Cc1ccc(CN2CCN(CC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)CC2)cc1 23248185 XABGTFJVRBJGEZ-UHFFFAOYSA-N 456.575 3.919 30 40 JHEB C[C@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(C(C)(C)C)cc2)C[C@H](C)O1 25463428 SMNQUPXWOIPXNL-GJZGRUSLSA-N 485.592 3.798 30 40 JHEB CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)CC(C)C 28338299 TZYWCYJVHRLUCT-XPWALMASSA-N 475.630 3.588 30 40 JHEB in-vitro Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1 32505101 GHBWYYSFONVPRL-JKNLUAKBSA-N 468.522 3.858 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310330 JORZPLMWCMCUDR-KDAGDKNYSA-N 458.605 3.710 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC#N 409163013 KRXRWBUUWGRACG-MOSHPQCFSA-N 467.503 3.671 30 40 JHEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409236172 RQWMWSLOVBOUCN-YBFXNURJSA-N 471.542 3.968 30 40 JHEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1 3841728 SRZGCNJQIGPQNA-WJFTUGDTSA-N 492.479 3.647 30 40 JHEB biogenic,in-vitro C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)C1 9664326 DSEMXHQZOZUQJN-HOTGVXAUSA-N 489.981 3.674 30 40 JHEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 13727979 VZAAGKNGQDVZIL-FQEVSTJZSA-N 452.898 3.609 30 40 JHEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1 13811458 JKXZBYSXJIGHFD-AATFJMSOSA-N 496.548 3.566 30 40 JHEB CC(C)(C)c1ccc(Oc2ccc(/C=N/NC(=S)NCCN3CCOCC3)cc2[N+](=O)[O-])cc1 14359810 GPSOSDDFYNCBBC-YZSQISJMSA-N 485.610 3.815 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)c1 32506405 UQQWZYSMGWDJAG-XFPTVMCVSA-N 468.522 3.858 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nnc12 32911283 DCTQOFCVVBKZMB-UHFFFAOYSA-N 472.555 3.745 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 33834355 MSYUYYBHQOOXSG-BUVFEPMLSA-N 455.551 3.578 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1 100487724 MJJRBTCCESGRRS-IUKMQXEJSA-N 471.557 3.952 30 40 JHEB O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 100803781 YNHBNZSFNZGDQC-NSHDSACASA-N 457.161 3.636 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1 101303245 NTJBPWACUZEZDW-YMYHBSLRSA-N 464.996 3.501 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308487 XOOZXQZIEGNIMX-MALQWJOCSA-N 472.485 3.689 30 40 JHEB CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N 113834401 VOIIRNHBBKIRHQ-VXLYETTFSA-N 454.529 3.822 30 40 JHEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(C)c12 208172258 VSZRBDPJPLXWBC-VQTJNVASSA-N 474.557 3.715 30 40 JHEB N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 226096465 GKFIOXOOGLWWGK-UHFFFAOYSA-N 462.369 3.555 30 40 JHEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)c1C 408730630 SMUSPJRIKVIJBV-OPEKNORGSA-N 485.460 4.483 30 40 JHEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 2616578 VEJBBGJWJUIJOL-RUZDIDTESA-N 488.573 3.641 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCCC2)c1 3492264 MEGLGOCYIFGVCV-UHFFFAOYSA-N 476.982 3.891 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc4c(c3)OCCO4)c([N+](=O)[O-])c2)cc1 9539582 WYAXDHJGOUPKMD-OEAKJJBVSA-N 484.490 3.621 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccnc2)nc1C 16806139 BLMIKROQKWMVOU-HXPMCKFVSA-N 491.525 3.739 30 40 JHEB O=C1/C(=N\S(=O)(=O)c2cccs2)C(N2CCN(Cc3ccccc3)CC2)=C(O)c2ccccc21 20081337 KAUHNDXFWSWAHN-ROMGYVFFSA-N 493.610 3.819 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1 101302161 CLRUKSZMUYDCLJ-WNJSPFFUSA-N 458.605 3.663 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C 102930869 DUQYSJYSGKJHSQ-YDJIHCHBSA-N 473.367 3.749 30 40 JHEB C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 257641828 YBGBNHHXOJXFNM-FZRXMANISA-N 460.611 3.926 30 40 JHEB endogenous,in-man COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Br)c(Cl)c2)C1=O 408528007 APDHLFUVNAYCTN-NSHDSACASA-N 450.676 3.713 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1 408743641 WKKDFJGDYCILQI-YZVICFFFSA-N 489.940 3.540 30 40 JHEB Cc1c(/N=C2\S/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C(=O)N2C)cccc1C(=O)O 408932555 XJMTUVDDLWIHNN-AXBKCQHESA-N 482.518 3.672 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409282090 MMGPRDCDTBBXET-CYBMUJFWSA-N 458.312 3.680 30 40 JHEB Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N 2253502 LSIYVCJZVDVJCX-ZHZULCJRSA-N 496.683 3.563 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12 8836218 NOQPVKPDXAOAQA-MRJHHRETSA-N 479.489 3.723 30 40 JHEB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1 9805552 QCLUCVZDGWXXIB-UHFFFAOYSA-N 480.619 3.596 30 40 JHEB N#Cc1ccc(CN2CCCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])CC2)cc1 9882184 YLYRJFRNSOMFGS-UHFFFAOYSA-N 497.621 3.743 30 40 JHEB CCOC(=O)/C(C#N)=N\Nc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC 16682062 QLKMGZLHANBOOA-ONUIUJJFSA-N 463.277 3.887 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccccc5Cl)s4)c3nc12 16742331 MYSCMZGHXCXFNE-UHFFFAOYSA-N 492.973 3.976 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 17138076 OIQJTVHNDXQJGB-OAQYLSRUSA-N 455.507 3.636 30 40 JHEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1 20310463 JCZXIECGWQOFJA-XMMPIXPASA-N 464.562 3.735 30 40 JHEB COC(=O)[C@@]12C(=O)[C@H](C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C 39110545 GRBXNADBNJGZRK-JJNQBYDVSA-N 486.605 3.869 30 40 JHEB biogenic,in-vitro COCCC/N=C(\O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57054051 CWBDUBBIAAMUBW-OAQYLSRUSA-N 458.566 3.552 30 40 JHEB Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1 101155907 YXTDYNGNEKVBEU-KRUMMXJUSA-N 469.545 3.694 30 40 JHEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(CCC(C)C)c2ccccc21 102982979 DXSJBIVIJAQUAQ-YYDJUVGSSA-N 487.582 3.834 30 40 JHEB COC(=O)COc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 408797310 QUMXPZADNDNYIY-HXUWFJFHSA-N 498.329 3.742 30 40 JHEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccccc1OC 409015063 ADFTYTYVYWBVQQ-WGOQTCKBSA-N 497.573 3.732 30 40 JHEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(I)c1O 409335508 JFGJTAFCLFEUNY-FCWFZMKMSA-N 458.302 3.880 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)OCC 1531269301 WSDZOZSALYLUOJ-ZMOGYAJESA-N 472.339 3.936 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1 9109876 QWRVZAFAQGXRSN-MRJHHRETSA-N 468.462 3.670 30 40 JHEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 9403224 PQXOWDGNYHGTJG-UHFFFAOYSA-N 497.496 3.544 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9557483 CGACINNNNBOWMM-XRHLQHRESA-N 478.520 3.802 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1 13733906 KBKUMCZOSQYKST-LJQANCHMSA-N 452.536 3.634 30 40 JHEB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](S)COCc2ccccc2)CC1 26781189 WYQJWVVCPPBQIP-HSZRJFAPSA-N 489.641 3.569 30 40 JHEB CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 100496376 LFPVBXGNPLFRTI-ANRKENSESA-N 469.523 3.697 30 40 JHEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102374291 WDOZISAWWPEDJT-SBXHHDGASA-N 464.562 3.618 30 40 JHEB N=C(N/N=C/c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 102437159 FTQJIXUGLHTOFJ-KSVWHXBKSA-N 465.318 3.646 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1 102543234 WTBVACXVUJXYIK-AYWGPLOBSA-N 491.544 3.811 30 40 JHEB COc1ccc(N/N=C2/SC(=N)N=C2c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 105970182 JROLTRNKAJBLBR-RPEWCTTMSA-N 475.571 3.905 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl 408809533 HKRZDNBEIAIYKM-XNTDXEJSSA-N 459.683 3.781 30 40 JHEB CCOc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)ccc1O 2105454 DDOJRJASLCAMJH-ZMARTUBYSA-N 494.551 3.991 30 40 JHEB biogenic COc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1OC 2618549 NSCRMNLGZFUDHI-XMMPIXPASA-N 466.563 3.549 30 40 JHEB C=CCNC(=S)N/N=C/c1cc(Br)c(OC(=O)c2cccs2)c(OC)c1 8722503 CFZUZAFGYRLOIZ-KEBDBYFISA-N 454.371 3.722 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1 8739800 BHKUPZJHWZEGSQ-HXUWFJFHSA-N 450.447 3.792 30 40 JHEB COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1OC 9424571 RQWKWVXGZCFPFX-MZJWZYIUSA-N 458.522 3.739 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)c2C#N)C1 9494262 JNBAKLRKMHXKFP-IPQOISQHSA-N 454.577 3.528 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 13569579 QBYIIDBFACJFMT-FQEVSTJZSA-N 477.344 3.905 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1Cl 13713917 WFXLRNMNVHWAGT-OAQYLSRUSA-N 474.941 3.551 30 40 JHEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19830741 GKJAAXSCIOUHHG-FPTDNZKUSA-N 484.505 3.650 30 40 JHEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 20228025 LBRRRTCLXBQVOZ-DEOSSOPVSA-N 480.561 3.799 30 40 JHEB C=CCN(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)cc1 21471723 LVDBWTZGOHIKFB-UHFFFAOYSA-N 453.358 3.582 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C 95115714 UGQFSBVUPCJIKI-MHZLTWQESA-N 462.546 3.873 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1 101101153 NCAKETLXUASTAZ-GHNGSUTGSA-N 456.296 3.751 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)OCC 408843140 DOTPYJZVTPKSEP-FYJGNVAPSA-N 492.528 3.649 30 40 JHEB C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OC 409006702 KSGUCNVNHYEMFV-QNGOZBTKSA-N 477.538 3.877 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 409105843 LGPFSSWHSZTVER-VDJURDQESA-N 478.618 3.984 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O 15952883 VSVVESFCRKIMBV-GCJKJVERSA-N 453.491 3.557 30 40 JHEB C=CCNC(=S)N1[C@@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H]2CCCC[C@@H]21 16756338 YFTWRVRQHXXSJK-VJBWXMMDSA-N 478.618 3.980 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32507370 NZCYCCNMBYBVJW-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986328 NOQTZAKHJXGLLV-XMMPIXPASA-N 480.542 3.855 30 40 JHEB O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46 72986148 LNZBLWBXBJLXEL-HRFUZRPUSA-N 482.540 3.751 30 40 JHEB COc1ccc(N2N[C@H]3C=C(C)C(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)=C[C@H]3N2)cc1 96190216 CDCRUNDMMQIWLE-HJLVRSJJSA-N 491.555 3.911 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1C 102866260 GVZZRAAUOQHIDW-AYWGPLOBSA-N 469.534 3.956 30 40 JHEB COCc1cc(C)n(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(=O)c1C#N 408599322 GBMGDXWPWADQET-INIZCTEOSA-N 452.580 3.898 30 40 JHEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)cc1C 408854770 AXFFHWDUXTXQDA-MHWRWJLKSA-N 454.280 3.635 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2ccc(I)cc2)sc2c1CCCC2 3313866 CHRGKADZCCJLPG-UHFFFAOYSA-N 466.300 3.899 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2 4789375 ZYIYQHDZKJBLOP-LMIFWLCCSA-N 481.545 3.904 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 8695048 ABUKRPSUFMURSK-JOCHJYFZSA-N 454.954 3.949 30 40 JHEB COc1ccc(Nc2nc(N/N=C/c3ccccc3Br)nc(N3CCOCC3)n2)cc1 8872902 IHTNPHLRGIINRN-OEAKJJBVSA-N 484.358 3.669 30 40 JHEB CCOC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)CC1 9402860 JYXLAONDSXKXFP-UHFFFAOYSA-N 453.564 3.986 30 40 JHEB CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1 13512070 BPCPULMWDZDQSV-UHFFFAOYSA-N 468.535 3.524 30 40 JHEB Cc1cccc(NC(=O)CN2C(=O)/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)c1 13550245 GXMQQUIWWZKUMQ-XTCLZLMSSA-N 474.433 3.613 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 32505124 XQCFIOULPOTITP-SBFKBJCNSA-N 484.521 3.558 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 32506747 IEPHAFFLRWIVOW-JFOZHCFESA-N 499.839 3.947 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 33834260 UMSQTXBRICKMLL-CFSSXQINSA-N 461.942 3.533 30 40 JHEB COc1cccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)c1 58173695 AYBXDURFGOAJJI-UHFFFAOYSA-N 457.578 3.794 30 40 JHEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S 97946667 GNJRTLWIHFQVSM-ICFOKQHNSA-N 460.625 3.660 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102561006 VEKFVGGPJNDSGI-ZHHPLPSFSA-N 499.560 3.815 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)CCC(=O)N[C@H](CS)C(=O)O)CC[C@H]12 253498651 HZWGULSLCDETLM-GDNVQSSMSA-N 493.666 3.789 30 40 JHEB biogenic CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 408759869 NDUCIMVJXIJXAS-GIJQJNRQSA-N 486.222 3.961 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Cl 409059329 MKHXJADKJBDKFP-UYRXBGFRSA-N 470.934 3.508 30 40 JHEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O 1531385339 WKSAEYPZMGMUHG-VULFUBBASA-N 488.456 3.716 30 40 JHEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)sc2c1CCC2 2780999 MSXNLSFWWHAFQK-UHFFFAOYSA-N 475.397 3.574 30 40 JHEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C1CCCC1 4683363 RXDVZAPLJRNAQU-KJKDQFDUSA-N 458.595 3.523 30 40 JHEB in-vitro COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1OC 9410737 HGIDHCCHUWTISB-LUOAPIJWSA-N 457.494 3.648 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 43730800 YQUCBZNVCRATCF-UKDVSSAZSA-N 497.617 3.520 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101303410 QLSORJOEWGWXNG-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1 101478157 OXQJLJKNTKNRIK-UHFFFAOYSA-N 467.529 3.742 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1 102509583 HZHFBGNBAGLCSG-ZHHPLPSFSA-N 451.567 3.942 30 40 JHEB O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 103779196 QJTDRORNTQMABD-RLIURORJSA-N 491.381 3.792 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC 409085644 CLDXOWPWYNRACU-PTNGSMBKSA-N 496.379 3.980 30 40 JHEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O 729048 BXIICFFQIFEACA-UHFFFAOYSA-N 476.554 3.766 30 40 JHEB COc1ccc(CCn2c(N)c(-c3nc4ccccc4[nH]3)c3nc(C#N)c(C#N)nc32)cc1OC 9086957 OUFJMMXWZVKTTR-UHFFFAOYSA-N 464.489 3.560 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 9234135 CXDCUSNEFZRGIX-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)c1 9344732 YOVBKLUIZCQNKL-CZRYGKRYSA-N 481.577 3.666 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc(OC)c1OC 11915267 SDWVPZUIDPWADX-OAQYLSRUSA-N 455.507 3.955 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1F 20131985 YTHNILAZCZGUSY-JOCHJYFZSA-N 485.556 3.867 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c(O)c1 20309687 QURYBPBEBAXDRG-FQEVSTJZSA-N 489.366 3.693 30 40 JHEB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4C#N)cc3)CC2)c1 23627440 AJQVINUTZNJKFM-UHFFFAOYSA-N 477.586 3.749 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1 32503883 DDKFQUQUAFGCMZ-PZZZIOLDSA-N 485.414 3.846 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 32774380 CYDKIQMURFCKHX-HNNXBMFYSA-N 467.526 3.648 30 40 JHEB CCCCCCCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 97968810 COMXYJKIARPXGS-YDZHTSKRSA-N 491.390 3.698 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1C 102859387 VZIXPLCNEUUQRZ-AYWGPLOBSA-N 460.486 3.735 30 40 JHEB O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccco1 104085350 FMDOFMFCGJITDK-OVKOADNCSA-N 479.914 3.798 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)s1 223110672 QGQJXRZUPFYPJA-UHFFFAOYSA-N 490.632 3.800 30 40 JHEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)C2=O)c1 408781562 ULJLTBZZSPWTMV-GZTJUZNOSA-N 454.280 3.635 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)ccc1OCC(=O)OC 409058276 NLFOZLPLKBHDKP-CFPRZNBBSA-N 484.530 3.959 30 40 JHEB COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401799 CFRRBDOCDCFJNA-INIZCTEOSA-N 472.457 3.794 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccc2c(c1)OCO2 409404114 CDGWQEHKCCUSDK-YKTUVVHCSA-N 495.329 3.898 30 40 JHEB O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 409408679 KRPKQNUYFOWPGB-BIPCEHGGSA-N 499.401 3.974 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 1451006 JOBUPLXWWCKAPW-OAQYLSRUSA-N 450.447 3.792 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nnc1-c1ccncc1 6599697 JCGURPZQBHKMBG-UHFFFAOYSA-N 469.592 3.984 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1 8739247 JPZKEXCRYIYLIQ-XAIYEJPOSA-N 465.316 3.881 30 40 JHEB CCCCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2cc(S(N)(=O)=O)ccc21 9545851 VKHYLYPDGILJBA-UHFFFAOYSA-N 477.999 3.740 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cc2C1=O 14706960 HKKSLLKQIQKXLQ-UHFFFAOYSA-N 478.508 3.548 30 40 JHEB Cc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1 15881843 HASSOOMKHHLYBM-UHFFFAOYSA-N 465.600 3.899 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)ccc1O 15885023 DESWPCPTVGFMPK-JOCHJYFZSA-N 463.442 3.544 30 40 JHEB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccc2c1 16502395 YTDOKXIXJMRYDW-UHFFFAOYSA-N 477.586 3.779 30 40 JHEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308897 UXFUIMAEMZHULR-DEOSSOPVSA-N 460.530 3.544 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 32506756 SXWJBPKNPMDJRV-ZWTLYLSISA-N 499.839 3.947 30 40 JHEB C=CCNC(=O)NC(=O)CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1 33473838 YTUBRVZBDALKFE-WJDWOHSUSA-N 490.994 3.899 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102893084 VDKBLSHLHBQKNJ-SOIUSXPSSA-N 484.508 3.814 30 40 JHEB C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 408783262 NEULNZVTWXPVDM-LICLKQGHSA-N 483.318 3.753 30 40 JHEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC2 409147380 XDNKWJJBSBSKDM-XMHGGMMESA-N 450.201 3.781 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 1098245 FPIWYQAGXOAPRA-UHFFFAOYSA-N 459.593 3.913 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9360235 TYKDIBIWDUZWTN-XMMPIXPASA-N 482.577 3.966 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)c2ccccc21 9557206 VXKSSWGRFLLOBD-HHHXNRCGSA-N 478.545 3.529 30 40 JHEB C[C@@H]1CN(C(=O)c2ccc(OC(F)F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 9664625 KQHZCKKBRKHLBZ-FRDGFDPKSA-N 469.535 3.804 30 40 JHEB C=CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21 10059130 QFLBXZQJZPAUGK-XRRIUQSZSA-N 456.292 3.571 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1 10453030 HAQRTZSKPBMGOM-UHFFFAOYSA-N 455.923 3.618 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(F)cc4)n(CCCOC(C)C)c3nc12 11690733 MQIHDLBHKGDXSM-JJKYIXSRSA-N 473.508 3.525 30 40 JHEB C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 12062014 BGMBOBFWENOTFP-MDOVXXIYSA-N 456.955 3.935 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)nnc1-c1ccoc1C 12526567 VAMRXGIIMVGEHC-UHFFFAOYSA-N 466.611 3.905 30 40 JHEB CC(C)(C)COS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 98044659 TYNFNWKIJOXRLL-OAQYLSRUSA-N 475.563 3.761 30 40 JHEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 101308250 BCMQZWBLFZIBAH-PPFPCCQSSA-N 480.995 3.689 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1 102859895 CSHBJLARDOWBQX-WOOAAIBNSA-N 460.324 3.834 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 102863094 GHROUYLBIBMBIX-SBXHHDGASA-N 482.552 3.759 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F 102873981 WSLFXTRVFDCZBU-XTNNDJGYSA-N 452.526 3.913 30 40 JHEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1cc(Cl)ccc1Cl 226855638 JMJPCXAHSJBGEC-UHFFFAOYSA-N 467.242 3.971 30 40 JHEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 1410065 RNGKUHZXNOVRAT-UHFFFAOYSA-N 450.491 3.831 30 40 JHEB N#Cc1ccc(COC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 3344490 YQYMBXIIDHRINA-JOCHJYFZSA-N 450.491 3.556 30 40 JHEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 8740954 CAHPKUKEWBCLRQ-DEOSSOPVSA-N 464.562 3.774 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1 9046320 WWTVAXNRJBRLAO-COUQNMRISA-N 497.592 3.580 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 9123742 IFOVQXUHKRUSEQ-ZHHPLPSFSA-N 452.551 3.811 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1ccccc1 9284041 WNQKVACAWWHAMZ-UHFFFAOYSA-N 492.026 3.766 30 40 JHEB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C[C@@H](C)O1 9443886 CIUBUPYLUSXTCY-HUUCEWRRSA-N 459.593 3.549 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 9453212 UMSRTRAKHGRVHB-QHCPKHFHSA-N 465.502 3.637 30 40 JHEB Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC#N 12578094 ICWJJSDMJYOSCA-HDICACEKSA-N 465.575 3.733 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 15934766 OOCSGYWKKWHOTR-MWTRTKDXSA-N 488.500 3.783 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 16735004 TZXHZZUEZFGFRQ-QHCPKHFHSA-N 467.518 3.883 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 18200891 ZQWOSVBVBAKTGE-UPCLLVRISA-N 462.506 3.728 30 40 JHEB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)c(OC)c1 30679172 HNZCRNOJFUHSSW-RIYZIHGNSA-N 457.552 3.607 30 40 JHEB CCOC(=O)c1sc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)c(C#N)c1C 33481168 VCOFYDSPXGBLQG-NTUHNPAUSA-N 461.546 3.841 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 34771665 RRTKZAQCWCZBMI-ONUMYQOESA-N 451.441 3.882 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 101313767 YXNDBZZRZNEVEA-CRJQIMHWSA-N 476.573 3.948 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1 102522879 BHQQKXPOGWAOSZ-SBXHHDGASA-N 480.561 3.620 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102524523 ONSOLDFIUWHBER-IUKMQXEJSA-N 478.589 3.710 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102927323 GWLCUECTNXWUAS-HOGKFDNTSA-N 465.506 3.786 30 40 JHEB Cc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 408918934 QTXMCQSFSRYRLL-DPNLBMGJSA-N 464.157 3.907 30 40 JHEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O 409001952 RFMRYIMBPNLGPF-YJADQXIJSA-N 495.000 3.886 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 409007694 QSTKPCUSCVUYDV-UYRXBGFRSA-N 453.516 3.961 30 40 JHEB COc1ccc(CCNC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1OC 1355211 WTXSLOMBFOCGCQ-UHFFFAOYSA-N 467.547 3.592 30 40 JHEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1O 8395998 QWSJGKZTQFYDTB-CJLVFECKSA-N 493.585 3.514 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1 9313038 BUXAXHAXZXLFQV-SBXHHDGASA-N 480.561 3.620 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16736580 QPCSMIVCTOPYDY-JOCHJYFZSA-N 476.460 3.794 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCCN3CCOCC3)nc(=O)c1[C@@H]2c1ccc(F)cc1 20181727 JESXYHLOSMLRSV-LJQANCHMSA-N 484.597 3.534 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccccc1OC 20219788 WDPIHCFAEHBFHL-XMMPIXPASA-N 476.577 3.962 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20280705 GNNVUUZHUQVMCX-QFIPXVFZSA-N 456.539 3.997 30 40 JHEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/NCc3ccc4c(c3)OCO4)S2(=O)=O)cc1 20575699 LYWGIJNEBBWXAA-MTJSOVHGSA-N 468.556 3.949 30 40 JHEB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1SCC#N 21330815 LQJWMPWNSZHIQT-CQSZACIVSA-N 461.540 3.683 30 40 JHEB 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CFHNBJZRCUSHTA-SBXHHDGASA-N 489.528 3.565 30 40 JHEB CCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@@]12O 257198711 GUUQBVHAKHDDDB-MFDKAJPSSA-N 459.627 3.569 30 40 JHEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccccc1Cl 408531307 GRCJVBBLVJGZGS-GFCCVEGCSA-N 467.650 3.546 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408727481 ZNKJIOSOCXYXFO-VHVCQFDSSA-N 462.418 3.826 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409363586 WTRZWTFADROQFK-UHFFFAOYSA-N 482.562 3.878 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1 4788221 VBHRPQVUOXZALY-ZFGLAFRWSA-N 453.535 3.794 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)nc2ccccc2c1=O 9283159 KYXJFBJVCPZOTK-ZDUSSCGKSA-N 468.604 3.599 30 40 JHEB N#CC(CCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)(c1ccccc1)c1ccccc1 9545602 XYLPZUVOAONPOA-UHFFFAOYSA-N 490.581 3.764 30 40 JHEB C=CCc1ccccc1OC(=O)CSc1nc(-c2ccc(OCC)cc2)nc2cc(=O)[nH]n12 21885467 HTLUQRDLZWTRPF-UHFFFAOYSA-N 462.531 3.910 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32507479 WIMPHEUVLNNDHJ-ZKACAFABSA-N 473.378 3.977 30 40 JHEB C=CCc1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC 62281937 BXQNFJSUBOGLAN-UHFFFAOYSA-N 491.510 3.848 30 40 JHEB Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c(C)c1 96400384 FVKQDRUEXPGYGX-AQNDBBCYSA-N 479.605 3.896 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 408803536 QFOSBYMVKNIEEP-GZTJUZNOSA-N 499.317 3.535 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C 9135543 ZHEILSABGIENCF-OAQYLSRUSA-N 496.951 3.937 30 40 JHEB C=CCn1c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nnc1-c1ccc(OC)cc1 9236887 UPLVNAIZZDELDT-UHFFFAOYSA-N 456.475 3.741 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(S(C)(=O)=O)ccc21 9725265 HXFYFXHXUVKZQS-ZZEZOPTASA-N 498.367 3.638 30 40 JHEB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)NC1(C#N)CCCCC1 12630916 NUNRAFZARCBRKS-GOSISDBHSA-N 498.605 3.792 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O 14792256 ALDMCJKKGKOWAJ-UHFFFAOYSA-N 469.453 3.702 30 40 JHEB CCOC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1Cc1ccco1 24176244 XQOZKCQZBGLOQN-CQSZACIVSA-N 499.618 3.814 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975478 NQBDLAVFJIYHEN-CULCSUMMSA-N 469.947 3.517 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C 102488238 QLVSZTYKLSFKAJ-OBVHCKHUSA-N 487.984 3.835 30 40 JHEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4ccc(OC)cc4)CC3)nn2c1C 257205887 BAYVZNJAHGPWPL-UHFFFAOYSA-N 461.610 3.969 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409072736 SDZPOSVSMKGOSK-QNGOZBTKSA-N 478.570 3.807 30 40 JHEB COC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409095524 IFCBOLUFGZFBJS-QPJQQBGISA-N 479.196 3.703 30 40 JHEB 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HKLWLSITXOKMHF-BKYAXRRUSA-N 488.631 3.671 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102533682 GYJDKEFMRGIMLL-MRJHHRETSA-N 454.479 3.759 30 40 JHEB C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(CCc3ccc(OC)c(OC)c3)[C@@]1(C)Oc1c(OC)cccc12 106549246 CRROIOBGALVGSX-UFPGJGBJSA-N 498.601 3.640 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1 226054215 FLRQGDFTPQZFHK-UHFFFAOYSA-N 465.531 3.888 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409332584 QLKNONJFZFHZGS-OAHLLOKOSA-N 456.597 3.759 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 9271693 NYBRHODOLDKIBO-HSZRJFAPSA-N 489.532 3.619 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 9358953 MQKRSEJXYIBQHD-HSZRJFAPSA-N 458.470 3.640 30 40 JHEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 9926806 QNQVHAHDUHTCFD-QHCPKHFHSA-N 486.568 3.865 30 40 JHEB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)CC2)cc1 13042352 RFOCSCYHQZZNCS-LGUFXXKBSA-N 481.662 3.826 30 40 JHEB COc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c(O)c1 16621234 VBQRMYURGZTGPL-UHFFFAOYSA-N 451.454 3.674 30 40 JHEB C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2ccccn2)CC1 18244372 OPAKTYXIBRZSID-LJQANCHMSA-N 459.594 3.694 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1 102543509 MCTQEDVANGLGDQ-ZHHPLPSFSA-N 482.577 3.866 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 102861908 PONZPWWJEAWHKY-ZHHPLPSFSA-N 462.525 3.693 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1 102897402 JRLSDEGAFBCNNL-ZHHPLPSFSA-N 451.567 3.880 30 40 JHEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)cc3)N(CCCN3CCOCC3)C2=O)cc1 102961887 SYVCYMXUVBIXQX-ZAROTGLESA-N 484.597 3.817 30 40 JHEB Cc1cc(C)cc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCCN2CCOCC2)c1 105747367 SFVTYQUKCVYJTQ-WNMDNWPKSA-N 480.634 3.986 30 40 JHEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 408596723 VCQRVBMHVJSYMM-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB Cc1nc(CN2CC[C@]3(CN(C(=O)C4(C#N)CCCC4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106420 DYSQDWHYSJOXCU-NBGIEHNGSA-N 480.638 3.658 30 40 JHEB C#CCOc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384289 FYVDTOAOHXVUKO-WGOQTCKBSA-N 454.442 3.875 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 8878959 XAAWKGJCXCYDEQ-UHFFFAOYSA-N 461.572 3.741 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 8914996 UMWNYFDMVJRBDD-QHCPKHFHSA-N 498.576 3.640 30 40 JHEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc2C1 9263556 AXQUCHHXHDSTEN-UHFFFAOYSA-N 450.564 3.729 30 40 JHEB C=CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(C)c1 9284819 KPOXECSKFDTLEV-NRFANRHFSA-N 488.679 3.880 30 40 JHEB CCOC(=O)C(C(=O)OCC)C(NC(=O)Nc1cc(F)ccc1C)(C(F)(F)F)C(F)(F)F 12412200 LGBRGUMYMYDGAE-UHFFFAOYSA-N 476.345 3.861 30 40 JHEB C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nnc1C1CC1 12738798 CAAUMGBLGQABIW-UHFFFAOYSA-N 453.490 3.550 30 40 JHEB C[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14244942 XLTCYXVZIXKRTK-QGZVFWFLSA-N 487.622 3.568 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 20264750 IXZYGVNKAPDQJV-NRFANRHFSA-N 474.941 3.506 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cc(OC)c(OC)c(OC)c1 20310579 XOSKYDJWVXSGHB-HSZRJFAPSA-N 498.576 3.647 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 102169173 FJHPIHRQLFFEQV-AYWGPLOBSA-N 481.549 3.921 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 102925573 UOLRVXQENMHWII-BJMTZXNMSA-N 457.910 3.958 30 40 JHEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408967354 VDUIYIGNORKTLO-LICLKQGHSA-N 462.911 3.801 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1 838632 TUJCJIQCHQXFJV-SSOJOUAXSA-N 479.529 3.953 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 9374059 XSWPUZUWJGLBDO-OSPHWJPCSA-N 496.991 3.964 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@]23C(=O)N(CCC)c2ccccc23)cc1C 9557631 IIKQMIXLYBQJKX-NDEPHWFRSA-N 490.556 3.695 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 12139769 ZMPRRAIYBIUMFA-BKAZIGDYSA-N 483.561 3.890 30 40 JHEB CCc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nnc2N2CCOCC2)c1 12527787 OYKIQSCPXWDFRD-UHFFFAOYSA-N 494.596 3.844 30 40 JHEB COc1ccc([C@@H](C#N)N2CCN(C(=O)CSc3nnc(C(C)C)n3Cc3ccco3)CC2)cc1 12997202 NIPSNZREUAMUKM-JOCHJYFZSA-N 494.621 3.553 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(Cl)cc1 15906043 UZIGVBQDFNEZPX-JJKYIXSRSA-N 465.900 3.964 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32506569 GKZGMYZOIUHVDT-DAYLYLOZSA-N 455.388 3.838 30 40 JHEB C=CCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3 32945182 QLYGLZJKYFZMPF-GOSISDBHSA-N 468.648 3.644 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 101313821 CEFFUTUUEMQSJX-GOBYDPEUSA-N 462.546 3.558 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 101928244 BDFLVLJUMAWRSU-HOGKFDNTSA-N 467.522 3.755 30 40 JHEB O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@@H](O)c3ccc4c(c3)OCO4)c(O)nc2c1 102917407 CZLSLCSHFUTIIE-LMTFXULLSA-N 459.418 3.522 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1cc2ccccc2o1 102925910 HAYVRGCWSIIHSF-MRJHHRETSA-N 452.532 3.638 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCCC 409076116 XZBKVYDNWBMDDO-XSFVSMFZSA-N 450.491 3.888 30 40 JHEB COc1ccc(NC(=O)C[C@H]2SC(=NS(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 2032946142 DBALLUNYDSGESE-OAQYLSRUSA-N 495.582 3.917 30 40 JHEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)cc1 1235529 BHHHYLPLWCMTSJ-VULFUBBASA-N 473.514 3.596 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 2489174 QPWLPRDJRLGHQO-PIIWDFAUSA-N 488.540 3.529 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(N)=O)ccc1Cl 3367606 UIQNVLPOHPIBKH-GFCCVEGCSA-N 490.887 3.771 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 6193498 OAKVWEHMUXSGCJ-SBXHHDGASA-N 482.577 3.784 30 40 JHEB C[C@H]1CN(C(=O)c2cccc(OC(F)F)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 9632187 QCGVORJTJOKBCN-OHFHMPSPSA-N 469.535 3.804 30 40 JHEB CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1 11913849 IDONGBCRNGJYSD-NFBKMPQASA-N 483.586 3.974 30 40 JHEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)cc2)c([N+](=O)[O-])c1 12537995 HRFDURGVGRIOMO-WSDLNYQXSA-N 458.427 3.679 30 40 JHEB COCCn1cc(C(=O)c2cc(F)ccc2OCc2cc(-c3ccco3)on2)cc(C#N)c1=O 12978591 GLWZEPRUXDGTQW-UHFFFAOYSA-N 463.421 3.563 30 40 JHEB N#CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)CCCC1 14237455 SJWHIQXLGWXCTH-INIZCTEOSA-N 450.568 3.650 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 20263620 PKCXWXMJZGPJKT-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB Cc1ccc(N(C)S(=O)(=O)c2cccc(/C(O)=N/S(=O)(=O)c3ccc(F)c(C)c3)c2)cc1 40129742 LFNMEZQTUSLOIE-UHFFFAOYSA-N 476.551 3.961 30 40 JHEB O[C@@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 53387189 JRROWDOYTFYBON-CYBMUJFWSA-N 454.333 3.698 30 40 JHEB CCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O 59408795 GUUQBVHAKHDDDB-IGRDMMMCSA-N 459.627 3.569 30 40 JHEB biogenic Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 102169341 QWOCYLUEDDJITP-AYWGPLOBSA-N 451.567 3.798 30 40 JHEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)s1 224863937 BCRQBLLVRVQGPD-UHFFFAOYSA-N 473.045 3.650 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 408548723 TYPQGBBERFXWMX-UHFFFAOYSA-N 490.796 3.967 30 40 JHEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1 409205621 DDOVCYYBBIJMKW-WAPJZHGLSA-N 452.810 3.543 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)O 409300542 ZPLVIHIVRCWMLT-UHFFFAOYSA-N 458.312 3.802 30 40 JHEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9234087 MDCQOJMAMZWAEF-JWGURIENSA-N 479.558 3.763 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9271542 XHHWGKADPUIAAM-SBXHHDGASA-N 482.552 3.759 30 40 JHEB Cc1c(C#N)c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)n(Cc2ccc(F)cc2)c1C 12764577 IMQRUEDVZNXYOE-UHFFFAOYSA-N 465.504 3.812 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 16046355 OSOKPBBXZSQDPG-ZDUSSCGKSA-N 468.604 3.741 30 40 JHEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 22743161 YVZJUJKTNOQUJA-ZDUSSCGKSA-N 485.591 3.616 30 40 JHEB CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 84652588 XGPALHIQWWGRFB-TTWUVOALSA-N 468.590 3.561 30 40 JHEB COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 100918696 DBALLUNYDSGESE-JXDROGBKSA-N 495.582 3.917 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102498210 PTMUBXIBGYLZSS-COUQNMRISA-N 489.528 3.834 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1 102859898 CSHBJLARDOWBQX-LFVOPCPISA-N 460.324 3.834 30 40 JHEB NC(=S)N/N=C1/CN(c2ccc(Cl)c(Cl)c2)CC(=O)[C@H]1c1nc2ccccc2s1 102937608 RLTDGXKUQSPXLB-PDESAOGPSA-N 464.403 3.965 30 40 JHEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)c1 408592645 ZWTAYICUSCBHCI-IYFDCVLPSA-N 457.530 3.658 30 40 JHEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1 408962759 UPCAYTMPBCVZAK-JXJWTFEASA-N 460.559 3.734 30 40 JHEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O 409402312 HEIMWEGILCOVQI-UHFFFAOYSA-N 482.540 3.937 30 40 JHEB COc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)cc1 6195198 GQDWYWJXUYQUIF-ZVHZXABRSA-N 498.385 3.977 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 9210238 IPJUHDGEERCOTA-VWLOTQADSA-N 494.588 3.872 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 9333912 WDJPGTJMENHYAR-FQEVSTJZSA-N 452.942 3.744 30 40 JHEB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)C(C)C)cc1 9426812 IGUFCQPMNVXJAS-OAQYLSRUSA-N 463.563 3.797 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4)C3=O)c2C#N)C1 12973988 QTSOABFVRBLYAV-IPQOISQHSA-N 456.955 3.804 30 40 JHEB Cc1cc(=O)c(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1 12998136 PYEHORWGRUKEKW-OAQYLSRUSA-N 499.468 3.722 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198053 UGDQBCJGELIVBX-MYYSRTQBSA-N 462.506 3.728 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)cc1 32507582 IKWGIDGSMZHWMF-JKNLUAKBSA-N 484.521 3.738 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 35361218 KBUPCJZFFJTKRF-PMRWLBESSA-N 450.579 3.619 30 40 JHEB biogenic COc1ccc(/C=N/N(CCOC(=O)c2ccc(C)cc2)C2=NS(=O)(=O)c3ccccc32)cc1 59483878 MVXNPBYAEMOSNU-YZSQISJMSA-N 477.542 3.646 30 40 JHEB Cn1ccnc1Sc1ncc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1Cl 62626199 OZWQRZANVLIAIC-UHFFFAOYSA-N 492.996 3.622 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102548354 KABATJIYPXRSGK-HHMRMRSTSA-N 476.510 3.879 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 102709721 GODBWRWLMTXBMK-NHFXJNLRSA-N 450.447 3.635 30 40 JHEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)C1=O 409148236 XVDHTLUMZGRCRO-OCKHKDLRSA-N 498.358 3.983 30 40 JHEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC(=O)OC(C)C)cc1 409406517 KIBOKSGFTBVHLL-QXVOXHNYSA-N 475.545 3.566 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1F 409407624 NARBZVQTANJBTP-WWLNLUSPSA-N 450.466 3.563 30 40 JHEB COc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)c1OC 2098177 BXWKMFIHGDQMFB-ATRMTODESA-N 494.551 3.904 30 40 JHEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C 8738474 OZZALGZSKVHYBT-QGZVFWFLSA-N 468.487 3.931 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 8837021 JYKKROWTRUEQSO-HSZRJFAPSA-N 468.550 3.677 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1 9123623 OJWXTRWRNZVCKK-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCCc2ccccc21 9302342 PNMZAVPCDVFYER-UHFFFAOYSA-N 461.591 3.774 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 20177775 PQCMKGWGBJOIQN-YTJPUZGESA-N 485.577 3.667 30 40 JHEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20265156 JNFLXAOUOLHALU-QHCPKHFHSA-N 468.525 3.523 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc([N+](=O)[O-])cc1 20309353 ZQJOMQKZYGTBRU-OAQYLSRUSA-N 461.474 3.594 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)c3ccc(OCC(F)(F)F)nc3)n2)n[nH]c1=S 23041935 FGIAUHDWDJUDQD-UHFFFAOYSA-N 456.475 3.762 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32507632 BUOLPBFYOLHSSY-IIZPDRCKSA-N 465.822 3.750 30 40 JHEB NC(=O)CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 34889125 MVDSSCKNFCDBCU-XFRWXITDSA-N 488.547 3.743 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1 39166783 USLNGHIZGCHFQQ-UZLBHIALSA-N 484.361 3.567 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 102512115 CKMXVZQGPBQXRY-SELCWUDQSA-N 451.460 3.995 30 40 JHEB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCS/C1=N\CCc1ccccc1)n2CCC 102923382 DFPGGUZUZQRWJN-QPLCGJKRSA-N 482.654 3.634 30 40 JHEB COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Br)cc2Cl)C1=O 408535256 NINFNOKVSJTYGP-NSHDSACASA-N 450.676 3.713 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 408702967 WXTKEQJOAKWTHB-HXUWFJFHSA-N 469.450 3.896 30 40 JHEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 409146069 QSIOLPCMTSBVQX-FLYQCWFMSA-N 467.437 3.550 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(=O)Nc1ccccc1 409408180 WTSFNLHSENKTOO-WJQBNGMASA-N 499.567 3.972 30 40 JHEB CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(I)c1OC(C)=O 2772899 MSKPIONDCKHOFT-SSDVNMTOSA-N 491.285 3.516 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccs1 8836597 UPRBHCNYOOTBPA-QOJBNDRUSA-N 473.595 3.633 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1 9122344 QKZAEYUDNYPISY-BOKVAXDPSA-N 483.546 3.630 30 40 JHEB CCCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222268 ORQDEKWEOCJDKQ-BYNJWEBRSA-N 455.518 3.769 30 40 JHEB CCc1nc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C#N)c2c1CSC(C)(C)C2 20841135 XYKVPRMKRKWNPB-UHFFFAOYSA-N 470.664 3.903 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nnc1C1CCCCC1 22835712 JYCUDGOSZYWCSM-UHFFFAOYSA-N 483.638 3.677 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 32505018 LRYZGVLENYHXBZ-MRFKTNQMSA-N 454.495 3.550 30 40 JHEB COCc1cc(C)nc(SCC(=O)Nc2ccc(I)cc2)c1C#N 59639597 YKYHBOHHQBGWIS-UHFFFAOYSA-N 453.305 3.744 30 40 JHEB CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCCCC)C(F)(F)F 102055321 FZNFQTNFDIJLBI-GFCCVEGCSA-N 466.316 3.927 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C 102497880 FKAHCXZKUUWLTK-COUQNMRISA-N 489.528 3.834 30 40 JHEB COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2C1=O 102629422 TZKJQNPPXQEPNQ-QLYXXIJNSA-N 491.481 3.752 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 102897403 JRLSDEGAFBCNNL-AYWGPLOBSA-N 451.567 3.880 30 40 JHEB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1 408728497 NLQGDXUAGOZQRL-QULSYZCUSA-N 451.478 3.536 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(O)cc1)C2=O 524729614 AKAAJHLHGPSVDS-KPMDBSTASA-N 483.904 3.543 30 40 JHEB biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(O)[nH]c4c3)C[C@H]1C)C2=O 524731248 PYYCWUREZFJKFJ-WYVULQQZSA-N 469.881 3.858 30 40 JHEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC#N 1531249916 ZEJJZABPWIHRIA-AFUMVMLFSA-N 468.355 3.962 30 40 JHEB CCOc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1 2197811 HAULVVWXOGVAOG-PGGKNCGUSA-N 493.749 3.994 30 40 JHEB C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 3410429 XDUXUVRIXVHGEG-VCGVYRDQSA-N 457.577 3.507 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1 4767293 WNOWJXMUURPORJ-BAXPTACRSA-N 477.941 3.619 30 40 JHEB CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)n1 6134255 HJGYQGXLICCHLF-UHFFFAOYSA-N 456.549 3.798 30 40 JHEB CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 6135773 HLQLUCNFMBPXSS-SCWWFSKWSA-N 464.378 3.983 30 40 JHEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(CC)cc1 13507989 QBTIZHYINXLQPA-DEOSSOPVSA-N 451.567 3.777 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1O 14408816 PKCRDHXZTNBULH-CAOOACKPSA-N 472.195 3.658 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(OC)cc2OC)cc1OC 18198467 BCTAEWVUZULHHE-BZQUYTCOSA-N 492.532 3.737 30 40 JHEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O 32945287 SQUWHACEOXEIMF-UHFFFAOYSA-N 484.603 3.542 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21 100162611 LWGMZSXGBRSPCX-OWLPFRGLSA-N 477.564 3.825 30 40 JHEB CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 103648006 QOQFIQIYPSPWHZ-OAQYLSRUSA-N 450.491 3.547 30 40 JHEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1 223862373 WCFHGJFHOIGGEX-UHFFFAOYSA-N 473.045 3.650 30 40 JHEB NC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409302786 KLSOGOBEDGSVKL-UHFFFAOYSA-N 483.366 3.953 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401709 FDJUGPLGHJCDBO-QGZVFWFLSA-N 457.486 3.895 30 40 JHEB COCCCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1 6147628 RDBNSFGSDYDTPL-GFBXTXNRSA-N 475.617 3.754 30 40 JHEB CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 9233282 FBZXTCSDQCEXNH-FQYNXLEYSA-N 483.659 3.767 30 40 JHEB Cc1ccc(C(=O)C[C@H]2S/C(=N\N=C3\CSC(=O)N3)N(Cc3ccco3)C2=O)cc1C 12580134 QRCMRWKZUSMYMA-BJUXRVGASA-N 456.549 3.739 30 40 JHEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1 12799740 DBLMMLOZBYAWFI-DVECYGJZSA-N 458.942 3.674 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13506377 WWKXWPBSEPHBIC-QFIPXVFZSA-N 457.571 3.822 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2CC)cc1 13843501 MLUYEXAJNIDFCD-MAVBTGMRSA-N 459.593 3.595 30 40 JHEB C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C(F)(F)F)c1 20157421 TYMGKVGODIGWNX-YVNNLAQVSA-N 464.263 3.652 30 40 JHEB C=CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl 24922730 LLCGBZPSMYTAEC-UHFFFAOYSA-N 484.453 3.757 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 102557386 FFWJXUXSBZHOBH-NXLSWJSLSA-N 480.561 3.620 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 102724136 NKEGAWPYCLCLOD-IUKMQXEJSA-N 478.589 3.963 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1OC 102890275 QECQTVFRNNNNIS-AYWGPLOBSA-N 482.577 3.722 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 108991957 VRAIBKFDJWUUDX-UHFFFAOYSA-N 479.606 3.793 30 40 JHEB CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 109347884 VCOIIZICIFUUQP-UKWGHVSLSA-N 458.227 3.655 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 138509301 VBOODRDWLXTKFU-PAXLWEDBSA-N 457.592 3.904 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408570056 YGOWMQNQXMYUGI-OTPBECDQSA-N 488.338 3.544 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409346262 LVOTZPPYBAOHQY-MRXNPFEDSA-N 479.562 3.693 30 40 JHEB N=Nc1ccc2c(S(=O)(=O)OC3=CC=C(C(=O)c4ccccc4)C(=O)C3=O)cccc2c1O 585117857 BLJMPBTUSMITOM-UHFFFAOYSA-N 462.439 3.758 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(F)cc1 9065101 BECBUWLZFBYIDH-BUANBSPESA-N 464.541 3.935 30 40 JHEB C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)/C=C\C(=O)CCC[C@@H](C)C/C=C\[C@@H]3[C@H]1O 76932127 ZMAODHOXRBLOQO-FJJOWOAKSA-N 477.601 3.700 30 40 JHEB in-vitro CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O 102702203 GRGBRUWUFWKXFY-ZHHPLPSFSA-N 469.534 3.955 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C 102881020 SAKQPDGKWXPPRP-HFEWCJDKSA-N 467.566 3.525 30 40 JHEB Nc1c(C=NN=Cc2ccc3c(c2N)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O 245240842 UDZNMGNLRSZOOB-UHFFFAOYSA-N 498.498 3.855 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OCC 409315982 WSDZOZSALYLUOJ-UHFFFAOYSA-N 472.339 3.936 30 40 JHEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1OCC 6155964 QWTQUOPTWHYRDT-NZQKXSOJSA-N 457.548 3.776 30 40 JHEB CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12 8980313 WJNCHOGSWZWOQP-MUFRIFMGSA-N 473.581 3.660 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c1OC 9122094 NQVRVGZCMACTOL-HOGKFDNTSA-N 464.518 3.823 30 40 JHEB COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCN(C)C2 9934829 MJMMVBCMCCQZQC-FBCYGCLPSA-N 454.302 3.650 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)c(OCC)c2)cc1 16732888 MYXDXYSQCUVFQP-CVDCTZTESA-N 467.518 3.947 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1 20101760 ZYJFSCKCVGTUBL-HXUWFJFHSA-N 459.882 3.800 30 40 JHEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 62462694 IPWYRGQGZGSOQZ-UHFFFAOYSA-N 467.835 3.899 30 40 JHEB COc1cccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 100918705 GEMODPPJYICMKM-TYGLDRHGSA-N 495.582 3.917 30 40 JHEB aggregator C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 100972980 QMBPKYGNORHLIL-YPYXJLKGSA-N 475.567 3.592 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 102512104 CKMXVZQGPBQXRY-GHNGSUTGSA-N 451.460 3.995 30 40 JHEB C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)s1 222618483 UXXFCNXPHNVZFY-UHFFFAOYSA-N 491.035 3.789 30 40 JHEB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409022405 NHXCDMZONYWWFX-YDZHTSKRSA-N 496.523 3.986 30 40 JHEB COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2336314 MOUOFZDYUCIFIY-YLJYHZDGSA-N 479.968 3.795 30 40 JHEB C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 8442105 UPYBFSNPFPZTNI-UHFFFAOYSA-N 498.659 3.998 30 40 JHEB N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1 12766150 JXEADDSNQYLXTR-HXUWFJFHSA-N 457.602 3.789 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20086033 RBMYSIYUXWXLAY-OYLFLEFRSA-N 492.532 3.737 30 40 JHEB COc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1 20754703 WUIKKDGAYYRVDA-HYARGMPZSA-N 456.480 3.859 30 40 JHEB C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 59418107 OBSROZWFOJVAGF-WJDWOHSUSA-N 459.271 3.815 30 40 JHEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1 95116727 HYBPLOVNEWGFHP-FQEVSTJZSA-N 453.930 3.555 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)oc12 102933027 WHNOMLBMOWTYMK-AYWGPLOBSA-N 494.519 3.725 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)s1 225034427 XVLHTWGGGPVMQY-UHFFFAOYSA-N 476.605 3.659 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br 408811502 VUKHLYWEQHPKJS-JLHYYAGUSA-N 459.683 3.781 30 40 JHEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2cccc(Br)c2)c(C#N)c1=O 409193987 JRXDHAVVLFRPJV-KTKRTIGZSA-N 452.264 3.744 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)ccc1O 9019869 YMEFQNIJNIHBRI-JOCHJYFZSA-N 455.507 3.723 30 40 JHEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9492552 XVFBCAKROJRROB-DEOSSOPVSA-N 495.992 3.980 30 40 JHEB C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl 13095903 NFOPIRMFJQVDFO-XTOGEBOUSA-N 498.971 3.780 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C 20169212 KKKZJFPTHVGLFC-YTJPUZGESA-N 485.577 3.667 30 40 JHEB CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 24574271 BAFXSRLAFAQIGS-UHFFFAOYSA-N 455.971 3.849 30 40 JHEB C=CCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100874780 XLIJIXJPMWJLKV-LCUIJRPUSA-N 463.584 3.796 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918508 TZFHCLYNRGASPW-AIGMVFMVSA-N 482.621 3.762 30 40 JHEB C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC)c(OCC)c2)C1=O 409048063 QVOFFQSFECIPCG-GXDHUFHOSA-N 457.289 3.758 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)o1 409136438 YYXXPFBMWSIUOR-WQRHYEAKSA-N 479.967 3.845 30 40 JHEB Fc1cnc(N/N=C/c2cn(CCOc3ccccc3)c3ccccc23)nc1N1CCOCC1 409213670 VHBYEXNMBSYPMZ-LQKURTRISA-N 460.513 3.932 30 40 JHEB FC(F)C(F)(F)COc1nc(OCC(F)(F)C(F)F)nc(OCC(F)(F)C(F)F)n1 8424342 MIQGZOPQTAIUTN-UHFFFAOYSA-N 471.198 3.709 30 40 JHEB CCCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 8687209 PHNGHKJRSFYHOZ-UHFFFAOYSA-N 473.021 3.764 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(F)cc1 8837228 RAWUASHXTSTKHN-IAMBOQNYSA-N 485.556 3.711 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 8857756 YZCRSTHWDHEASP-XMMPIXPASA-N 464.562 3.776 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)s1 9007747 GVEAYWLFVUZOJQ-INIZCTEOSA-N 464.385 3.662 30 40 JHEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9010221 SCABQMVPPIGGQE-HXUWFJFHSA-N 483.433 3.726 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9339513 DXXZXWINFQMYBQ-MOBKVPTQSA-N 454.954 3.792 30 40 JHEB CC(C)(C)OC(=O)NCC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@@H]2C=C1 9430342 LWCMEDSZJVJAMU-CVEARBPZSA-N 481.423 3.945 30 40 JHEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2C#N)cc1 13522998 SJMRXJMAGQRGCS-DEOSSOPVSA-N 469.497 3.867 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2 96335808 BDLKJDALXOSBPE-OAQYLSRUSA-N 493.493 3.993 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974138 IYSFVEHGJBAVPE-TXZCWDHISA-N 483.365 3.541 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1OC 101316726 HKLWLSITXOKMHF-FVEOKJNXSA-N 488.631 3.671 30 40 JHEB CCOC(=O)C(/C=N/Nc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1)=C(/C)O 102013951 DDAUGZQGBGLJOT-XCCUDKMUSA-N 454.405 3.972 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1 102861554 CDTJGZKNILRFNZ-SBXHHDGASA-N 474.561 3.563 30 40 JHEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1 102869003 AHXXPPDCPXSUIS-AYWGPLOBSA-N 460.486 3.739 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC 102932894 XILGRUGOEXVVEK-SBXHHDGASA-N 482.577 3.784 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)s1 224212163 ZIQSPRUFSXPBMA-UHFFFAOYSA-N 453.398 3.528 30 40 JHEB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 408727594 FODYDAMDXUHDFO-XWYWGPMTSA-N 468.465 3.527 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408730384 QJHBCQWKOFVXDT-WVWKGNOCSA-N 451.979 3.544 30 40 JHEB CCN1C(=O)/C(=C\c2cccc(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409167574 JGFHSGPDKSBNPY-LPCFMYKTSA-N 451.548 3.792 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 653551 CDBKIMZFJKVALI-BAWWGMJKSA-N 451.478 3.613 30 40 JHEB CCc1ccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)cc1 1134812 ITQFSVQUVGJLOV-QRPQPOARSA-N 465.575 3.720 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S 2363582 IPICNEACZIZBBF-AWJYWUTJSA-N 454.621 3.872 30 40 JHEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1-n1c(N)c(C#N)c2nc3ccccc3nc21 2655171 FGOOLAWLBVVCOL-UHFFFAOYSA-N 476.562 3.601 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 8858467 JGPYVDORTWTXHP-QHCPKHFHSA-N 468.525 3.525 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9087796 RETJHALKTVDBMZ-NRFANRHFSA-N 464.430 3.984 30 40 JHEB N#Cc1c(NC(=O)CCSc2nnc(COc3ccccc3F)n2N)sc2c1CCCC2 9256010 GXHPYUVEGBQQJS-UHFFFAOYSA-N 472.571 3.643 30 40 JHEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(Br)cc1 10537200 RUJSYOFDDSZFBM-UHFFFAOYSA-N 494.367 3.893 30 40 JHEB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1/C(=N/Cc2ccccc2)SCC1(C)C 12487061 KMBZKZGAEAZSIQ-KFHWJWAOSA-N 471.648 3.673 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 20229163 MDKPNPCVNIRODS-FQEVSTJZSA-N 473.913 3.787 30 40 JHEB COc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCCCC1 26614123 DPGHDDAKOZMKKO-SBUREZEXSA-N 456.616 3.801 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1 33834219 QUFNYXARENJLGC-VOZBZGINSA-N 462.340 3.625 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 59139992 IPCKVLOPTUWBDR-UHFFFAOYSA-N 495.557 3.900 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102516762 JGDYFAGGSCVJFT-NXLSWJSLSA-N 474.561 3.563 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218221621 KVKZDUQWTVJQAW-LVCYWYKZSA-N 480.380 3.851 30 40 JHEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O 408816913 SPCIIUCAEWTQTD-CJLVFECKSA-N 468.465 3.695 30 40 JHEB CN1C(=O)S/C(=C\c2cc(Br)c(OCC#N)c(I)c2)C1=O 408817961 XEALIHFZVJZKNA-POHAHGRESA-N 479.093 3.622 30 40 JHEB CCOc1c(Br)cc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1 408889645 IIRYHDKUDONZNV-VCHYOVAHSA-N 462.163 3.923 30 40 JHEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O 409034061 GYQNMESUUKBNLC-UHFFFAOYSA-N 456.495 3.759 30 40 JHEB COc1ccc(Cl)cc1C(=O)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-] 409408714 KZQFVJJXZVPBOP-USEHDAJUSA-N 495.875 3.617 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)N(C)C(=O)CO4)C[C@H]1C)C2=O 604405691 UNSMFHLQTPZPSR-YDBLSZJJSA-N 498.919 3.631 30 40 JHEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1 838630 TUJCJIQCHQXFJV-NSYGIPOTSA-N 479.529 3.953 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccc(C)cn3c2=O)SC1=S 2248973 VUTXNBNKCHDSQX-ATVHPVEESA-N 458.609 3.617 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 8919322 AHMBHHKFOZZYPW-LFVOPCPISA-N 472.567 3.822 30 40 JHEB Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1 8954936 JTXKHDHVKXZCIO-WFJJUKAGSA-N 465.394 3.673 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 9087157 RUQGMLAPYJDOCQ-NRFANRHFSA-N 491.525 3.965 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9095903 SUTMCSQEGHDMNZ-INIZCTEOSA-N 470.624 3.895 30 40 JHEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 12323840 FYMDLRUGYGWNLW-HXUWFJFHSA-N 452.898 3.609 30 40 JHEB COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(C)/C=C/c3ccc(N(C)C)cc3)C2=O)cc1 15162745 HVPJMPGVPQDOKI-HNGXTQMUSA-N 465.579 3.740 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN(C)C 19972572 XRGLMEWXKKZOIR-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 20133963 ZMGVEUGMYZLLPE-SFHVURJKSA-N 458.540 3.588 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 20266878 SLRADSBJFUMXSJ-HSZRJFAPSA-N 450.535 3.768 30 40 JHEB CC/C(=N\CCN1CCOCC1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 20828568 RMBWQJBKWIWYNO-ZMOGYAJESA-N 453.490 3.738 30 40 JHEB CN(C)c1ccc(/C=N\CCCN2CCN(CCC/N=C/c3ccc(N(C)C)cc3)CC2)cc1 23477235 GSRZIKRSUVMNAQ-UEUMJKGWSA-N 462.686 3.754 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccccc1 100264116 YLBPEXWALZZMEQ-OBAOGOGRSA-N 465.316 3.881 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303027 VLBIFAXAGSONFK-QVYPKILJSA-N 485.414 3.669 30 40 JHEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccc(Cl)c1 408534161 LOJLGLZCFLAQOF-AWEZNQCLSA-N 467.650 3.546 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OCC 408776610 XFMNVYWECKHMCH-CPNJWEJPSA-N 468.893 3.677 30 40 JHEB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc23)cc1 3492149 WMDFAKQEKBTJLZ-VWLOTQADSA-N 474.590 3.548 30 40 JHEB C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1 8828085 QXPNXQDMDAUDLO-OJIXQSNTSA-N 477.589 3.945 30 40 JHEB COc1ccccc1NC(=O)CN1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 9059486 LEOHVRADKWWTFK-UHFFFAOYSA-N 467.573 3.878 30 40 JHEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9409560 CFYGSICSORTIBO-UYRXBGFRSA-N 474.966 3.613 30 40 JHEB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CO/N=C/C(=O)Nc2ccccc2)cc1 9634788 BXDNQBIAYSUAIC-WGOQTCKBSA-N 460.490 3.917 30 40 JHEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1 9846472 DYVJUJOZZVDERR-BWORXHKJSA-N 495.342 3.890 30 40 JHEB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 13039665 LKVVBTWYFVMEGF-UHFFFAOYSA-N 492.932 3.955 30 40 JHEB COC(=O)c1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)c([N+](=O)[O-])c1 16679332 KEFZBWBBTXNTFA-UHFFFAOYSA-N 466.425 3.817 30 40 JHEB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 17784057 PLRXHJNRIGJJLF-RQTOMXEWSA-N 485.496 3.635 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1OC 20149695 VIAAWQGCEJBJJZ-IBGZPJMESA-N 473.595 3.697 30 40 JHEB N#CCCN(C(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)c1ccccc1F 22988825 PPKOAWIRVGHOCK-UHFFFAOYSA-N 452.482 3.899 30 40 JHEB CC(C)OC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2 23516611 LIXSOJVVPVWWDM-UHFFFAOYSA-N 483.546 3.840 30 40 JHEB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5c(sc(N)c5C#N)C4)c23)C1 23989309 RFHIPOUWJOEPRX-CQSZACIVSA-N 480.663 3.726 30 40 JHEB N#C[C@H]1C(=O)N=C2N=C(SCC(=O)Nc3ccc(Cl)cc3)NC(O)=C2[C@H]1c1ccccc1 27526229 BPMQCNIUAIMGTI-WBVHZDCISA-N 465.922 3.603 30 40 JHEB Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101309357 NCRLEOWECCYVOT-YMYHBSLRSA-N 464.996 3.637 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928642 UHCQXMXNRLBZGV-KZVIGXRYSA-N 451.519 3.867 30 40 JHEB CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@@H]1O 104222029 NCDCQUOIFZQRBY-XDWXJERXSA-N 481.630 3.773 30 40 JHEB Cc1ccc(O[C@H](C)C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c(Br)c1 108095226 JASMIBONXPXTBN-MRXNPFEDSA-N 482.382 3.913 30 40 JHEB COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(Cl)c3)c(=O)c2C#N)cc1OC 409205383 BWSBCEVZFUKNGD-YVMONPNESA-N 451.866 3.952 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)O)c2ccccc12 409293898 MGQLXKNLECDTDZ-UHFFFAOYSA-N 467.323 3.951 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12 409302538 GICWWFIYXKFTJM-GFCCVEGCSA-N 453.296 3.950 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409350035 SIJFFNAOYZXTMR-UHFFFAOYSA-N 499.980 3.565 30 40 JHEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O 3295586 PFKVAYCGDDTMPP-UHFFFAOYSA-N 468.604 3.976 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1 8834774 OSBBUFDLGDDCBJ-CURYZJDOSA-N 450.947 3.618 30 40 JHEB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]3[C@@H]2C)cc1 20466220 PPZIXERGFHCLLL-WVGCIGGVSA-N 469.626 3.625 30 40 JHEB biogenic,in-vitro CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1 21486961 OMBGYQAOYFCOTI-VWLOTQADSA-N 494.588 3.703 30 40 JHEB C[C@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 22133089 MVHZKQHAZONKPZ-HBBMIWKISA-N 459.575 3.942 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102563625 GJKDYUINKGPCOB-HOGKFDNTSA-N 485.533 3.568 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102737049 SRRBFRJTDOSBMX-XTNNDJGYSA-N 488.500 3.627 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc3c(cc2C)OCCO3)C1=O 409004332 AKFODSOICIUNAJ-MOSHPQCFSA-N 465.527 3.936 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N(CC)CC)cc3)nnc12 3294200 LANLYVYDEQILIE-UHFFFAOYSA-N 462.579 3.807 30 40 JHEB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC 8825498 JIWWLKWOMOPUCT-UHFFFAOYSA-N 495.513 3.766 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl 9008300 VBRUNNWDFLQBQD-HXUWFJFHSA-N 452.898 3.609 30 40 JHEB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C#N)cc2)NC(=S)N1C[C@H]1CCCO1 9124911 HBLHJPAPDPAIJA-IRLDBZIGSA-N 477.546 3.789 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OC)c2)cc1 9184821 RCYZQWHZCSVSJU-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)/C=C1/N(C)c3ccccc3C1(C)C)C2=O 9985561 YCROLRZQWSWFBY-BGCDYQBHSA-N 481.593 3.547 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl 20192042 KKMDENDGCDYOIN-NRFANRHFSA-N 488.968 3.896 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 20267125 YBDPAKZWCPSYPP-MWTRTKDXSA-N 450.535 3.636 30 40 JHEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)c1 85387520 OJLVXKDPZIMHCG-DBOUEKNUSA-N 470.525 3.798 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C 102488228 QLVSZTYKLSFKAJ-PGVNHDJNSA-N 487.984 3.835 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 102868598 WGIRUAWNSTUXRN-ZHHPLPSFSA-N 450.535 3.721 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102883132 WTVQZBJXILTTNS-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 102928453 SBSZDPUYYHJBEE-MOBKVPTQSA-N 467.522 3.675 30 40 JHEB N#C[C@H](C(=O)/C(=N/Nc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 104285947 JGSXQIPIMRJNPJ-LTVFAOQZSA-N 485.360 3.913 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409276347 PZIQARAEBJOODC-UHFFFAOYSA-N 489.282 3.582 30 40 JHEB CC1(C)C(=O)CC[C@@]2(C)C3=C(C(=O)C[C@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534691059 OWWWUQGNBIMWIC-CIJJEUTRSA-N 456.579 3.729 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 8736085 VRHLXMDGVUXHME-UHFFFAOYSA-N 472.526 3.513 30 40 JHEB COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 9261479 JCTAELIBAHONMA-RXSVPLANSA-N 497.573 3.618 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 9327697 AVPASZJEFVPQLU-UHFFFAOYSA-N 485.953 3.973 30 40 JHEB C[C@@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1sc2c(c1C#N)CCCCC2 18533853 UZYOGDPBJIGKGZ-CYBMUJFWSA-N 464.638 3.653 30 40 JHEB O=[N+]([O-])c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1SCCO 32124936 RHVBXVYDNOAWHK-HAHDFKILSA-N 480.554 3.654 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 33834263 UMSQTXBRICKMLL-MJWYBRSISA-N 461.942 3.533 30 40 JHEB C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 89624071 GFPLXRNGMBBHDE-UHFFFAOYSA-N 456.637 3.895 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102529590 WCOBDDSQLRQGED-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 224998163 XVSZRQVRIUUZAV-CYBMUJFWSA-N 477.033 3.662 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557800 VKVJZFXTJRZDEA-LBPRGKRZSA-N 459.018 3.509 30 40 JHEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 408740044 CPWIFBKCTATYED-ACAGNQJTSA-N 465.241 3.863 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(Cl)c2)S1 409088196 FIQUGTXGRVBUBW-WJDWOHSUSA-N 481.954 3.630 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)cc1 409292944 IWZOQTFEDZJEGT-ZDUSSCGKSA-N 458.312 3.544 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc2c(c1)OCO2 409410114 YYPLSZZTSVIEJY-AMIJONBRSA-N 453.498 3.868 30 40 JHEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[C@@H]2c2ccc(F)cc2)n1 1481437 WGIQOTPIIAQBLK-QFIPXVFZSA-N 495.532 3.562 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c(OC)c1 13723327 WWFPKKWKOFVAAN-FQEVSTJZSA-N 453.520 3.630 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(O)c1 20309641 HPBWCVBYLFPRRY-LJQANCHMSA-N 465.333 3.848 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 20569579 INBQNYDSBYCKSP-BKAZIGDYSA-N 483.561 3.890 30 40 JHEB CC1CCC2(CC1)NC(N1CCN(C(c3ccccc3)c3ccccc3)CC1)=NC(=O)[C@@H]2C#N 20636660 IVBMNDKJNJGEJD-CJQCTXEWSA-N 455.606 3.968 30 40 JHEB CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 101011824 JSMLJHVNWQPILB-VEYUFSJPSA-N 462.736 3.760 30 40 JHEB COC(=O)CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1 103701722 JZXZXMBXHUITKV-LWYOUWALSA-N 490.379 3.973 30 40 JHEB CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@H]3O[C@]34CC3(CC[C@]4(C)[C@@H]12)OCCO3 118919167 RIHYEPXTXIUQGL-OQZSNALQSA-N 476.610 3.824 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc2ncccc2c1 408742755 SOOFOHJCAMYRFT-IMQYADFFSA-N 453.321 3.764 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409356974 HRZSEYMIOPBFKW-LJQANCHMSA-N 463.607 3.715 30 40 JHEB N#CCCN(C(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1ccccc1 1767925 DUISMPRKNUXZCI-ZHZULCJRSA-N 465.556 3.953 30 40 JHEB N#C[C@H](C(=O)/C(=N\Nc1nc(S)nn1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 8653140 JGSXQIPIMRJNPJ-HPTBJLBNSA-N 485.360 3.539 30 40 JHEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1[C@@H]1COc2ccccc2O1 8766804 DKDSZYGGCNBTAT-NRFANRHFSA-N 451.504 3.723 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl 8893317 AFEFBYFNPFLYBF-QFIPXVFZSA-N 488.943 3.788 30 40 JHEB C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 9010260 GVKZKMBQRZPGSK-YSURURNPSA-N 481.481 3.995 30 40 JHEB N#CCSc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9128886 QHCXJKWEIRKSFH-UHFFFAOYSA-N 471.966 3.990 30 40 JHEB C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 9284013 PUDDVAXIZVOUCV-UHFFFAOYSA-N 457.556 3.723 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 9359537 BWSWFVKKMQMPRT-JOCHJYFZSA-N 468.550 3.631 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556937 HMLVWXMASQLHON-VWLOTQADSA-N 466.921 3.642 30 40 JHEB C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 12363814 GTZCSJJQGXSSJR-AXWQWZDISA-N 491.591 3.821 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24193092 BUFWZCZUMGYLEN-MUUNZHRXSA-N 493.579 3.965 30 40 JHEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1 32121677 IKOMCJATVLSPTJ-QRVIBDJDSA-N 462.470 3.688 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32507382 MKYPCGIVLCXRFK-UECIEQQWSA-N 485.414 3.846 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C 32508552 WXXBJOWWRMGIQY-SBONIWPVSA-N 451.658 3.879 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1 33780459 LIXIKWOHZARZKV-DPZKZMLUSA-N 462.340 3.625 30 40 JHEB O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(I)ccc1O 36617123 GFXOTEKVGLNRSI-CNHKJKLMSA-N 470.064 3.535 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OCC 408727522 FGOCVNONBWMANM-IXPLNDSASA-N 494.329 3.620 30 40 JHEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 714660 NEZHPNOAUMOHGD-OAQYLSRUSA-N 463.490 3.948 30 40 JHEB C=C(C)Cn1c(S[C@@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O 2401414 FSCNRKGAFOAEGJ-NSHDSACASA-N 458.321 3.621 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1 4787553 RMEHWUIGLUBYCG-JEWAVWJGSA-N 453.535 3.794 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)s1 9190977 UAJWKLDMPMXQFN-SFHVURJKSA-N 453.451 3.540 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)s1 9471288 LVUTWVIISSWVEN-GOSISDBHSA-N 453.451 3.540 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C 17124129 UPIGAHDLUGCWCP-SFHVURJKSA-N 479.514 3.733 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20264868 LWXDPJHFLUSJNY-HSZRJFAPSA-N 482.964 3.815 30 40 JHEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1F 96306598 PMZLMZMPMLZONB-WKULSOCRSA-N 498.518 3.636 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319252 UUHCCZKJTLRBND-SGZVCAFASA-N 489.638 3.824 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1 102568595 GKQQHQAYGYYKFC-SBXHHDGASA-N 472.497 3.873 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928100 UVIJBKVYFUVGII-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1 409301531 ALJHMFXMHDWCNO-UHFFFAOYSA-N 455.312 3.905 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 409352832 WZEMJKAEXJWXFK-INIZCTEOSA-N 479.562 3.693 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C\c2oc(-c3ccncc3)c(-c3ccncc3)c2[N+](=O)[O-])cc1 5733044 LKEZLVJKQQBHLX-QFEZKATASA-N 463.475 3.933 30 40 JHEB NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 8717917 AGJXPPGSKVDIPZ-UHFFFAOYSA-N 454.330 3.677 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)nc1 8826350 MZXBXYGYAQRGJE-MFKUBSTISA-N 454.600 3.728 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 8834238 ATPUJGJFBRCVNC-XUKXGFMLSA-N 471.604 3.761 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9223008 XFYNEHAGGSXFCH-BGABXYSRSA-N 485.544 3.778 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1 9503203 RVJOXHDNASAHNF-JLTOFOAXSA-N 466.519 3.825 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cc(Br)cc(Br)c2O)c1 9846045 QDYACOCDEIIMJX-QGMBQPNBSA-N 462.163 3.846 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1 12417121 YLBPEXWALZZMEQ-XAIYEJPOSA-N 465.316 3.881 30 40 JHEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 15884904 JYALBNKZDCGJGG-JOCHJYFZSA-N 473.441 3.540 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O 19929341 FTWVLTNYPJHVBW-HSZRJFAPSA-N 468.550 3.638 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2 44974014 ZECNXOJKLLFTNQ-OAQYLSRUSA-N 471.513 3.514 30 40 JHEB C[C@@H]1CN(C(=O)c2ccc(OC(F)F)cc2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 103027055 KQHZCKKBRKHLBZ-HERUYACRSA-N 469.535 3.804 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 138511372 UYYGTRMRLZFQBV-ONTRVFCTSA-N 473.591 3.605 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(O)c(I)c2)nc1 408738092 NLJJSUIINPNHSQ-FZSIALSZSA-N 463.029 3.509 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCC 409044564 VXRZKNKTCBTGBR-YTZFAQGWSA-N 459.340 3.634 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 409306602 QFKPNBMOKOWWGA-UHFFFAOYSA-N 458.312 3.928 30 40 JHEB COC(=O)c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3cc(C)ccc3C)cc2OC)cc1 3307280 NFZUHRMHDVWXRN-CVKSISIWSA-N 482.558 3.990 30 40 JHEB Cc1ccc(C)c(Nc2nc(N/N=C\c3cc([N+](=O)[O-])ccc3F)nc(N3CCOCC3)n2)c1 8809831 WCMQUOFAEQJJCK-CFRMEGHHSA-N 466.477 3.562 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1 9994436 HIDCFQDQWSXJBA-XMMPIXPASA-N 480.536 3.609 30 40 JHEB C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccc(OC)cc1 10247362 VIVGWJQHWDSBQP-UHFFFAOYSA-N 451.596 3.875 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@@H]2c1ccco1 10342263 RFBCFDZGSCQTOE-RUZDIDTESA-N 459.550 3.978 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1 13282766 FZJJGHPHYXHDRU-MWTRTKDXSA-N 459.502 3.581 30 40 JHEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 16753593 ILRBCSHJWVWGAK-XMMPIXPASA-N 480.561 3.777 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC(C)C)c2)c(O)c1 20309712 OXMXXRKQBVMVOE-QHCPKHFHSA-N 468.550 3.718 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147416 AHOUHGZWXFSLHP-MUUNZHRXSA-N 491.588 3.526 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1 102747222 TUYVXAAAZJFPCT-GROYHEBESA-N 455.492 3.898 30 40 JHEB C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(CCc3ccc(OC)c(OC)c3)[C@@]1(C)Oc1c(OC)cccc12 106549244 CRROIOBGALVGSX-MCEYFSPLSA-N 498.601 3.640 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccccc1C#N 408902728 QNMALJCVMWHEIJ-FYJGNVAPSA-N 473.554 3.687 30 40 JHEB COC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21 408930552 YNVKSAHYBJUNPF-LXIZZWGISA-N 490.585 3.885 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1 409361314 RUCBWZFWQQJORU-UHFFFAOYSA-N 496.882 3.803 30 40 JHEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1 626124 BCUQXASZCUQCKT-QGZVFWFLSA-N 454.284 3.666 30 40 JHEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1 6143475 LLPVGYRJYDKQTC-QHCPKHFHSA-N 452.526 3.743 30 40 JHEB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 12922083 VBWZANBRZCXOQK-UHFFFAOYSA-N 466.390 3.924 30 40 JHEB C=CCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 16758545 HBHIEMMZKLMFMJ-INIZCTEOSA-N 496.658 3.770 30 40 JHEB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 24193330 MUKPSQJDLKGWPK-UHFFFAOYSA-N 459.472 3.676 30 40 JHEB C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S 58822177 SITZTPBPPXBJRO-SFQUDFHCSA-N 492.556 3.758 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102514046 DVVSZAHVJQCHFR-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C(=O)N1CC 408847845 VZBBJVWEZWBSDA-XBYWKDNBSA-N 471.373 3.712 30 40 JHEB O=C(O)COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409066502 AXIJQBOSMSOARS-UHFFFAOYSA-N 494.327 3.955 30 40 JHEB CC[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409350149 SVPFXSWOZVEWNP-NSHDSACASA-N 461.272 3.832 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409359190 WNLIUJGHWRTOOG-UHFFFAOYSA-N 499.980 3.565 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccnc2)cc1 626691 JWLVXPVGJOIITF-DEOSSOPVSA-N 474.513 3.928 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC 4762500 KJFPVHHVMKYYPC-JEWAVWJGSA-N 453.535 3.794 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1OC 8433289 FIZSEDGBRQQSFC-JOCHJYFZSA-N 455.507 3.636 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8917379 NQNSMZZZJJPTAA-MRXNPFEDSA-N 452.001 3.546 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C 9353815 QIZZMTYIWLEMIX-JOCHJYFZSA-N 476.533 3.592 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccccc1OC 9467463 UBWFECVQSNYCRX-OAHLLOKOSA-N 472.592 3.875 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2)C[C@H](C)O1 12561223 ITEXILLHVGQCCE-LUZZDJJGSA-N 454.592 3.979 30 40 JHEB COc1ccc(NC(=O)CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)cc1 12689237 CWAPERYNUYHREG-UHFFFAOYSA-N 473.558 3.728 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1 14120100 WTZIIXANTREKAC-UHFFFAOYSA-N 472.526 3.513 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 15934783 WRZXBIKAFQCUNV-XDHUDOTRSA-N 473.529 3.884 30 40 JHEB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 20622691 AQOPOFDADPLNKV-MZJWZYIUSA-N 481.988 3.622 30 40 JHEB CCc1c(C#N)c(N)nc(SCCCCSc2nc(N)c(C#N)c(CC)c2C#N)c1C#N 20841229 ISZKBHZRZSVLHS-UHFFFAOYSA-N 462.608 3.917 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1 21984818 USLNGHIZGCHFQQ-OXJNMPFZSA-N 484.361 3.567 30 40 JHEB CCOC(=O)c1ccc2nc(/N=C(\O)C3=C(c4ccccc4)S(=O)(=O)CCO3)sc2c1 31811260 FFARWCUUVNIBED-UHFFFAOYSA-N 458.517 3.875 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506332 YJWSOJIPHMNTLA-SUCZBDQYSA-N 484.521 3.558 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 101313506 AMKHLFHRBMPLCB-SBXHHDGASA-N 473.529 3.969 30 40 JHEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 102610939 OGBIYGPAZFHWHO-HOGKFDNTSA-N 476.441 3.944 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 102883375 XPNKGINVNPBNGN-BJMTZXNMSA-N 457.910 3.958 30 40 JHEB CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](O)C23CCC3)cc1F 575320586 DNDJSJHQONESDT-IBGZPJMESA-N 478.471 3.928 30 40 JHEB Cn1c(=O)n(C)c2cc(/N=C/c3ccc(/C=N/c4ccc5c(c4)n(C)c(=O)n5C)cc3)ccc21 1505840505 HMVOIGGJBGFXRI-DPCVLPDWSA-N 452.518 3.569 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2sc3c(c2c1=O)CCC3 2889288 QRKWZZCJYWTHCB-UHFFFAOYSA-N 497.642 3.827 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9009199 ZXSNQQAIKRUBPL-BXKMTCNYSA-N 462.546 3.715 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC 9046602 HSULMDDRRFKJEI-COUQNMRISA-N 497.592 3.580 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2F)n(C[C@@H]2CCCO2)c1C 9206082 CJFISGIJMHMQTH-INIZCTEOSA-N 454.531 3.606 30 40 JHEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)c(Br)c1O 9263247 LAZQFRRQYOVZEG-YLFIDVRWSA-N 450.152 3.848 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C 9271438 KKJNHQSYQSAFOL-HXUWFJFHSA-N 473.957 3.602 30 40 JHEB O=C1/C(=N\S(=O)(=O)c2ccccc2)C(N2CCN(c3ccc(F)cc3)CC2)=C(O)c2ccccc21 9310195 LURAARPEZOAIOW-NFFVHWSESA-N 491.544 3.901 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 9358501 RWDGWMUCKPDQMZ-DEOSSOPVSA-N 482.577 3.879 30 40 JHEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(C)C 10490751 HDDJUVBJYOPNFT-IJDFDPMZSA-N 477.652 3.789 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 13424088 PAMLEUUBFRYWRA-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC 13692765 ZZNHYMAHNDSRAD-SFHVURJKSA-N 455.467 3.786 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 19855784 OTPZLGULKHLQSU-ZVHZXABRSA-N 457.939 3.978 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 20358299 JSNILTVCJMFVLH-MUUNZHRXSA-N 485.540 3.650 30 40 JHEB COc1ccc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1[N+](=O)[O-] 23411633 MKOPNBVQMTVYBA-QNQNADBQSA-N 454.508 3.674 30 40 JHEB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 27427119 CVWDJFOEHABMDK-XIFFEERXSA-N 463.559 3.948 30 40 JHEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101308159 NOTRTNWWMOPEEL-WKSLGPFXSA-N 475.979 3.956 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101313101 SCHHRGAJPZTFIY-SKKDUOPHSA-N 493.448 3.910 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 138513414 XKNKDKXAMCYBQW-CYFODOTGSA-N 463.621 3.966 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OCC(=O)O)C1=O 409055389 XZGLMRSBFSNZEE-BOPFTXTBSA-N 487.917 3.665 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 409058192 IZUBDMPENNGPED-ZMRUXAQUSA-N 484.530 3.959 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409341036 CBLUGLPZKOQSAJ-UHFFFAOYSA-N 493.589 3.690 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N 409351982 XPIOHBKCBZMPOT-UHFFFAOYSA-N 485.456 3.742 30 40 JHEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 1773183 DEHATSBCRRYZCB-RWPZCVJISA-N 465.473 3.887 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 2971042 VWQJDRWUGZFBAF-DHDCSXOGSA-N 459.683 3.781 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 3430762 HMBLBBWRXSHFNY-GOSISDBHSA-N 469.437 3.559 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 9349912 KBAZZHZSEFLIFJ-JOCHJYFZSA-N 485.533 3.724 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20263642 VFIKSNSNCKGIGQ-VWLOTQADSA-N 494.588 3.703 30 40 JHEB C[C@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N(CCC#N)c1ccccc1 21168068 VEDDKMZTHSXLSV-ABVOBTCJSA-N 466.582 3.523 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32504002 LOSQGGCIOYPDPB-DZNXQGIDSA-N 469.415 3.833 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102857836 JZCJXFIFMDDLCD-SOIUSXPSSA-N 484.508 3.814 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1 102891155 QRYSFYRJTSMJBP-JBCNATCCSA-N 450.447 3.635 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(F)cc1 104249396 RQCSLWZMHDJYMX-NHFXJNLRSA-N 479.335 3.886 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 107884680 MRJUCZBMUZUKST-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 408596711 USWOJZVMPOHQDN-OAHLLOKOSA-N 497.552 3.612 30 40 JHEB O=C(O)COc1cccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)c1 408750246 YOGKISAZMAIZLO-OQLLNIDSSA-N 480.283 3.646 30 40 JHEB COC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408796638 ONFXAYHMBDSTQJ-OMUIKQHUSA-N 490.921 3.832 30 40 JHEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1O 409030669 FBJBTRPDFPBEHU-YQLNASGTSA-N 460.087 3.719 30 40 JHEB COc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409342399 CAUNEXBQNKBZHW-UHFFFAOYSA-N 469.592 3.945 30 40 JHEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 1531208191 PEWUGJURUIHFSE-MYKKPKGFSA-N 488.338 3.811 30 40 JHEB C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2ccc(I)cc2c1=O 2240300 SCYWPJODSWVHEG-UHFFFAOYSA-N 471.364 3.538 30 40 JHEB C=CCOc1ccccc1CN(C(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc2c(c1)OCO2 9634120 QKDTVCBVIBEATA-UHFFFAOYSA-N 469.497 3.993 30 40 JHEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1 13424108 GFZFDSFCMKOPBR-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc2c(c1)CCN2C(C)=O 32710698 XHPFDVPYEBEYRW-UHFFFAOYSA-N 458.312 3.646 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1C 34897899 SRLFLCNNAWACOZ-IBGZPJMESA-N 463.607 3.715 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100849818 DYGYXSOVQRKBPI-XMTYCTGGSA-N 475.574 3.631 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317289 KEWKLNMXNHATIC-XWGOGYMWSA-N 471.387 3.674 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102708898 YDXZLAPXVOGQQN-SBXHHDGASA-N 482.577 3.864 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 408573490 SZIZLMUQDFSVOQ-XWXRBBKJSA-N 454.486 3.705 30 40 JHEB O=C(O)COc1cccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)c1 408749272 MWYNCJLUXZIXKJ-OVCLIPMQSA-N 480.283 3.646 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1450335 ZRZKRMLWGHXOON-HXUWFJFHSA-N 465.418 3.691 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 8818038 AHUAFPVLXBJYHF-HSZRJFAPSA-N 489.532 3.619 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1 8996276 TXOKRHGQRDAPND-QFIPXVFZSA-N 460.486 3.886 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)s1 9042785 KKBDQWBEDFSGOF-MRXNPFEDSA-N 464.385 3.662 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1 9313039 BUXAXHAXZXLFQV-NXLSWJSLSA-N 480.561 3.620 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 9969600 ROKOOYUFAREVDH-DEOSSOPVSA-N 460.530 3.906 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1 13150267 BIVFPLDPSWNIAH-HLGQQVFSSA-N 463.968 3.544 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 13647436 JIVDJJULCSZCDG-QHCPKHFHSA-N 464.518 3.980 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 13691990 YAOXPRVVAVBAAM-LJQANCHMSA-N 463.515 3.720 30 40 JHEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccccc1 15910762 MAGMPPUPQIREPD-LQUAGZSJSA-N 470.570 3.508 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 16400410 CXHIOPALQZANEL-YIVIQDEBSA-N 482.540 3.751 30 40 JHEB biogenic CCCOc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN(C)C)c1 20309890 YKRZQWRPWLLWHX-QHCPKHFHSA-N 452.551 3.938 30 40 JHEB C=CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22256380 VJJPYEMMYPVEDD-SFHVURJKSA-N 486.619 3.722 30 40 JHEB C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 72191651 KNGNJMZCIRCRAH-UHFFFAOYSA-N 460.560 3.589 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C 101310681 ZRLIWBMVISCWQY-YMYHBSLRSA-N 464.996 3.637 30 40 JHEB O=C(C[C@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(CCN2CCOCC2)C1=O)Nc1ccccc1 102962270 CKXYNXWBJXSRRE-NUIVBQGBSA-N 490.988 3.772 30 40 JHEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1 408564141 VCEDITJJNWKSSC-GOSISDBHSA-N 468.229 3.587 30 40 JHEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O 409307273 SEBHAJAHOOZFQM-UHFFFAOYSA-N 482.496 3.955 30 40 JHEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1 2390524 LTCHFQOLZRXBJM-XYRMDKOISA-N 487.968 3.703 30 40 JHEB COc1cc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc(OC)c1OC 2396771 WAPWIPAJLVVPRI-CCVNUDIWSA-N 488.548 3.747 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4789067 OTEHOHLNSOGNCY-HNKPZJSLSA-N 485.577 3.668 30 40 JHEB Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(I)c(C)c3)C(=O)NC2=S)cc1 9262139 PQMRJCHPCDEMAF-LKKXKRCMSA-N 477.327 3.674 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 9274704 MPCXYFUQHDZYMH-NPJIAGGLSA-N 476.573 3.704 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1C 12463040 HMGCNXMRZAIPFU-CZAAIQMYSA-N 451.544 3.990 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 20219889 ZSVJTIJCBLFMCX-NRFANRHFSA-N 450.491 3.590 30 40 JHEB biogenic COc1cc(OC)c(N2C[C@@H](C(=O)OCc3cn4ccccc4c3C#N)CC2=O)cc1Cl 32898800 WPLVJFQOIMJJDT-AWEZNQCLSA-N 453.882 3.578 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 97966995 CCQCHSLNPQPGDV-JOCHJYFZSA-N 459.481 3.647 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1 101316556 JPTULRFMTFGEGI-WNJSPFFUSA-N 458.605 3.663 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C 102533974 MMPIHNKHTXEPSS-MOBKVPTQSA-N 467.522 3.674 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 102875925 MVPJDDQVVYJYPC-OBVHCKHUSA-N 452.942 3.670 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 102876927 KEQYUBOOQVUYJG-KZVIGXRYSA-N 451.519 3.867 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1cc2ccccc2o1 102925913 HAYVRGCWSIIHSF-JBCNATCCSA-N 452.532 3.638 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C 102929536 WOLYQVHFSQXHKZ-LFVOPCPISA-N 493.541 3.967 30 40 JHEB COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)c1=O 9346151 OHMVEYSTHNSYQZ-QUTFRIDHSA-N 481.577 3.666 30 40 JHEB N#CC1(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1 9671730 HZEKWQKWJWURNA-UHFFFAOYSA-N 475.954 3.640 30 40 JHEB N#C[C@@]1(C(N)=O)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 12377399 QAEVWXIPTVGIPC-KSZLKVKMSA-N 454.917 3.981 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32634314 NDWUBJHKFWOHDH-QHJFLYIHSA-N 471.387 3.674 30 40 JHEB Cc1cc(C)n(Cc2cccc(/C(N)=N/OCC(=O)Nc3ccc(Br)cc3C)c2)n1 62581850 JAJAQDFJWPDDCP-UHFFFAOYSA-N 470.371 3.895 30 40 JHEB CCCCCCCCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 97954505 QAJROSGNOOGZIM-UHFFFAOYSA-N 482.629 3.509 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975101 PPMVFKABLCSUKC-QAYQYMSWSA-N 477.995 3.852 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299187 YEHNNBAPCYTEDD-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 102890200 IIECXURKVVRBPT-SBXHHDGASA-N 482.577 3.722 30 40 JHEB C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c1 408772167 BUWDJESFGKGMSD-RNHBDSLOSA-N 478.545 3.502 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N 409318642 ZEJJZABPWIHRIA-UHFFFAOYSA-N 468.355 3.962 30 40 JHEB O=C(O)c1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)c1 409407708 VLMULOKSIMIJKO-SNHGZMDHSA-N 450.878 3.758 30 40 JHEB CC[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@H]2C1=O 2297015 OEFRLQLJAMIXFP-GGAORHGYSA-N 467.477 3.705 30 40 JHEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O)Nc1ccccc1 8834270 NFZNLOFJFKCKQX-IJCFDHGGSA-N 471.585 3.970 30 40 JHEB CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N 9233746 YTLOHYAATNSHTK-UHFFFAOYSA-N 463.559 3.915 30 40 JHEB C=CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9591483 OYJQOPXJZOKPKW-FQEVSTJZSA-N 456.545 3.573 30 40 JHEB O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C/c2ccc3c(c2)OCO3)=N1 16975360 LOXNCPZHGLSJRC-PUMJXZTNSA-N 465.318 3.672 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32634691 IAEIFYDOODHNNW-JFOZHCFESA-N 471.387 3.674 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)s1 102645875 OVHDDALOSZHFOO-LFVOPCPISA-N 475.998 3.557 30 40 JHEB C=CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC 408930327 VMDPBOIKSKWLGE-KOJZBUGZSA-N 458.321 3.787 30 40 JHEB NC(=O)COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409293852 JODKSNFMSZUTKZ-UHFFFAOYSA-N 466.419 3.829 30 40 JHEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1 409351003 WTGCPFLAJOUTDY-UHFFFAOYSA-N 482.250 3.842 30 40 JHEB CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@@](O)(CC(=O)c2ccc(Br)cc2)C1=O 3162556 YTGXVGWULYMMNW-HSZRJFAPSA-N 472.335 3.633 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O 4766756 KTOQZVRPWGJLAR-NZCIYTFRSA-N 491.540 3.892 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4787045 WXDMEXIRLKIVRU-HNKPZJSLSA-N 485.577 3.667 30 40 JHEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OCc1ccc(Cl)cc1 8722307 ZOWZPXLZRKIGOC-DVJAICMQSA-N 482.345 3.977 30 40 JHEB CCOCCCn1c(=C(C#N)C#N)s/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1=O 9256380 NWUNMLOKPUKLGY-PCLIKHOPSA-N 495.608 3.524 30 40 JHEB C=CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nnc1-c1ccc(OC)cc1 12800335 ZNDCMGXEMKOORP-OAQYLSRUSA-N 463.607 3.623 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 19928664 SCWFWXWXPXPOLL-XMMPIXPASA-N 482.577 3.941 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC 20086035 RBMYSIYUXWXLAY-OWJWWREXSA-N 492.532 3.737 30 40 JHEB O=S(=O)(c1nnc(/N=C(\O)c2ccc(Br)cc2)s1)N1CCc2ccccc21 20486240 YCFXPTRLABTLQY-UHFFFAOYSA-N 465.354 3.688 30 40 JHEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 96286704 FBZXTCSDQCEXNH-AFRYVWSKSA-N 483.659 3.767 30 40 JHEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OCC(=O)OC 408931886 RPCWMJYQJZCZDZ-ZVHZXABRSA-N 477.355 3.987 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 409343978 IYKFMBDWAWSWJI-UHFFFAOYSA-N 469.542 3.581 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CC(c4nc(C(C)C)no4)C3)C[C@H]1C)C2=O 1547138442 ARCBNYOSZRFTKT-YYUOZPCZSA-N 487.940 3.770 30 40 JHEB biogenic C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 1772591578 GPCJCBIEJCXNKC-BKRFDJOMSA-N 463.618 3.766 30 40 JHEB CC(=O)Nc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1 3646496 LDWFHPSVMLEEEO-QFIPXVFZSA-N 490.519 3.708 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2 4766349 LVZAWGXKFNVHAI-IIYZAJTGSA-N 467.518 3.514 30 40 JHEB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 9468585 HACHUMROOPMJAK-UHFFFAOYSA-N 493.511 3.945 30 40 JHEB C=CCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 9944582 LFYRBACNCAALTF-MRXNPFEDSA-N 491.683 3.908 30 40 JHEB C=CCc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc(OC)c1OCC(=O)O 59679032 RBVUEDFHSNHHHX-UNOMPAQXSA-N 454.504 3.787 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC 102925192 GQVXORVFVMJIOU-MOBKVPTQSA-N 456.514 3.606 30 40 JHEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(I)c1OC 107791406 UACISAIBCCNYFC-UKWGHVSLSA-N 474.682 3.951 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 225778758 MFQPCDXSKFHHHU-SECBINFHSA-N 467.425 3.916 30 40 JHEB Clc1ccc(COc2cccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)c2)cc1 408724456 KQHCCBPUYWZOHD-WPWMEQJKSA-N 493.999 3.987 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC 408982387 GRZAYCKAJJEYHJ-PDGQHHTCSA-N 452.894 3.980 30 40 JHEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC#N)c(Br)c3)C2=O)cc1Cl 408988745 RJHUCLYLPSFVHY-ZSOIEALJSA-N 474.698 3.980 30 40 JHEB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)ccc1Cl 409354737 APEAMXMKUUKUDR-ZDLGFXPLSA-N 485.905 3.704 30 40 JHEB FC(F)(F)COCCOP(OCCOCC(F)(F)F)OCCOCC(F)(F)F 1083813012 QWYPSAFHAQYHEC-UHFFFAOYSA-N 460.226 4.000 30 40 JHEB COc1cccc(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1 8721467 NUHYQQDAVFTBOV-UHFFFAOYSA-N 462.535 3.938 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1 8834764 XFNPDSBOCFHJMN-CURYZJDOSA-N 495.398 3.727 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1 9125796 YKKIZNLFZVOSMX-UHFFFAOYSA-N 489.475 3.984 30 40 JHEB COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1 9579953 MSOLVWKWSYDULB-FMJAOWDESA-N 460.487 3.729 30 40 JHEB CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N 12421305 YYIYHEIBYMKXPH-UHFFFAOYSA-N 466.563 3.799 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1 13725676 BACPIUWQNZHVBR-FQEVSTJZSA-N 482.562 3.642 30 40 JHEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nccn2C)NCCc2c[nH]c3ccc(Cl)cc23)n1 18077315 NJEJMZHZXKNGNJ-UHFFFAOYSA-N 497.028 3.881 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 19972577 JJBMEPTXYKIAFA-HSZRJFAPSA-N 468.550 3.638 30 40 JHEB C[C@@H]1CC[C@H]2[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13 20412687 WVGDXNVLHFQIGG-VCXRIZGCSA-N 450.623 3.843 30 40 JHEB biogenic COc1ccc(/C=N/OCC(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)cc1 21735408 MZTIUGYGVIDWBR-DKEDDZTCSA-N 486.952 3.739 30 40 JHEB Cc1c(C#N)c(NC(=O)CN(Cc2ccc(C(N)=O)cc2)C2CC2)n(-c2cccc(F)c2)c1C 40059788 JNHWSEXRPRYALI-UHFFFAOYSA-N 459.525 3.807 30 40 JHEB COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@H]7CC(=O)N3[C@H]2[C@H]7[C@H]6C[C@@H]54)cc1 100994990 QELIINZXEUUVJI-XDYILDGGSA-N 467.569 3.852 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 102169974 DXIIQHZOXIBCQH-AYWGPLOBSA-N 452.551 3.800 30 40 JHEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409034414 NMXUHPLLWXIIKW-CESRUECFSA-N 474.429 3.682 30 40 JHEB CC(=O)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409278255 CHHAYKVIGVNGDX-UHFFFAOYSA-N 473.283 3.998 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409342831 CGMCQIPUROMVIU-UHFFFAOYSA-N 480.550 3.650 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Cl)c1 409406949 RUQCZEADDOVBJN-WWLNLUSPSA-N 450.878 3.789 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2806155 LBYIMTCVYKHFHC-MJWYBRSISA-N 488.562 3.504 30 40 JHEB N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)c1 3242798 SQGOCFDTTKDDDU-UHFFFAOYSA-N 485.905 3.514 30 40 JHEB CN(C)c1nc(N/N=C/c2cc3c(cc2Br)OCO3)nc(Nc2ccc(F)cc2)n1 8456337 SWHZLKUWYYMJQJ-LSFURLLWSA-N 474.294 3.758 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc(Br)c1 8818317 MVIRPLGOHIWZDI-WOOAAIBNSA-N 458.356 3.608 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8859712 HKJMKBWNBVSPPY-DEOSSOPVSA-N 462.546 3.552 30 40 JHEB C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 8871171 BGMBOBFWENOTFP-STXHMFSFSA-N 456.955 3.935 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918853 DALHRUJNIYIOAN-UHFFFAOYSA-N 453.495 3.734 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9095904 SUTMCSQEGHDMNZ-MRXNPFEDSA-N 470.624 3.895 30 40 JHEB C=CCN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9466329 WLROPEACNPFGLS-KRWDZBQOSA-N 473.620 3.524 30 40 JHEB O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 9641219 XUXCXUTUYMSZBP-VQHVLOKHSA-N 496.372 3.659 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)n(C2CCCCC2)c1C 14197857 UVCWSNBXMCLFNN-MRXNPFEDSA-N 491.639 3.573 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)n(C[C@H]2CCCO2)c1C 22799013 KZZGUHUABGDVKV-GOSISDBHSA-N 476.046 3.627 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C 102698175 MJPFOUQOPCVWMO-GROYHEBESA-N 468.487 3.774 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC 408814410 GYGCFIGOXWIJGN-MHWRWJLKSA-N 485.359 3.609 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC#N 409152461 FLPILKPMQHVXKY-UNOMPAQXSA-N 451.504 3.889 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OC 409287535 WHJFQBGJVRKVRN-CYBMUJFWSA-N 458.312 3.544 30 40 JHEB CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 713952 MZECMCIJASRYJR-NRFANRHFSA-N 479.489 3.653 30 40 JHEB O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(I)cc1 1667427 IGXFNZSUGGRJLQ-UHFFFAOYSA-N 481.933 3.987 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9361144 DRLJJKOSLPYWIF-IQGLISFBSA-N 486.572 3.941 30 40 JHEB CCOC(=O)Cc1csc(N/N=C\c2cc(Br)c(O)c(Br)c2)n1 31850118 HPFDODIOZRTJML-FMQZQXMHSA-N 463.151 3.925 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)n(C2CCCC2)c1C 32912282 FZWMDWPGJVOLIX-NRFANRHFSA-N 452.486 3.906 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 102591575 RYAGBAXCFYWSHZ-HOGKFDNTSA-N 455.507 3.504 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102885514 UTARUCWVQSYGBI-ZHHPLPSFSA-N 497.544 3.735 30 40 JHEB COc1cc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc(OC)c1OC 104164925 SSOBZQLESBNXPE-QGZVFWFLSA-N 461.474 3.583 30 40 JHEB NC(=S)N/N=C(\CCN1CCCC1)C[C@@H](C1=C(O)C2=CCCC[C@@H]2OC1=O)c1ccccc1 104296031 ZKWYVCDYODDQID-MTVJJAAISA-N 468.623 3.683 30 40 JHEB CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2cccc(Cl)c2Cl)N1C 104301987 UKXVCJGUOQNXLD-ZCBPEVLZSA-N 484.295 3.697 30 40 JHEB N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O 113481793 XTEVCSHWOKOLFC-OAHLLOKOSA-N 476.299 3.605 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218674860 NXMYPKUHWMEVAE-LVCYWYKZSA-N 453.919 3.881 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)OCC(=O)N4)C[C@H]1C)C2=O 524729629 AXTZKLNYSPKNCG-JNDILOIQSA-N 484.892 3.607 30 40 JHEB biogenic CCCN1CCC(=NNc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])CC1 9137166 UOSJXPFGSNFKRT-UHFFFAOYSA-N 461.544 3.678 30 40 JHEB C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)s1 9579527 ROFAEHPFJJXDIT-SRZZPIQSSA-N 493.463 3.786 30 40 JHEB CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(C#CC(C)(C)O)s2)s1 12364907 YSISRYIFTPOHKR-BGYRXZFFSA-N 498.670 3.525 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 13424087 PAMLEUUBFRYWRA-APPAOHSRSA-N 455.536 3.852 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)c1 32507287 CYBWPTLFDYMBCG-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc(C(C)=O)c(C)c3C#N)o2)c1 33403895 OEZCRWSGBOXYTC-UHFFFAOYSA-N 458.521 3.929 30 40 JHEB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 36450959 WJGDLHZWKZKTRP-RUZDIDTESA-N 474.586 3.553 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319127 BEUXWEDQICGQBP-ORQAUUSJSA-N 471.648 3.685 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1 102886347 QMBSVUNGVCGFIK-NXLSWJSLSA-N 482.577 3.722 30 40 JHEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1 105757270 RBXRMKUNFWPYIS-BBJJLJPOSA-N 486.550 3.990 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC#N 409289766 ICALCSCRFNJQKR-UHFFFAOYSA-N 476.674 3.814 30 40 JHEB CCSc1nnc(C(F)(F)F)n1NC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1 2791274 RFYHIBWTWKZLHW-UHFFFAOYSA-N 457.335 3.711 30 40 JHEB COc1cc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3354021 WSINQTLALGYDOQ-FMIVXFBMSA-N 490.537 3.946 30 40 JHEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1 8402288 WNUKZUWNSOYKSB-LPYMAVHISA-N 499.329 3.569 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1 8838261 LRXNMNXQLJMVNO-XMMPIXPASA-N 474.561 3.738 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)cc1 9271456 JOFWKLQBBCVOIX-COUQNMRISA-N 497.592 3.580 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1 9370490 DTIULCJSDZONQS-LJQANCHMSA-N 460.324 3.991 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1 9669623 MDRODXOMRJQJKB-UHFFFAOYSA-N 467.547 3.639 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SC[C@H](O)COc3ccc4ccccc4c3)nnc12 11328934 VTNMOQSWXPMAAA-LJQANCHMSA-N 458.543 3.915 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 13713871 SLXYVPNUQYAYLX-FQEVSTJZSA-N 473.913 3.787 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(F)cc1 20149994 MCVUHYRHMVAFLR-JOCHJYFZSA-N 485.556 3.867 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl 20264403 CVQSBPUHKIAUOK-JOCHJYFZSA-N 470.953 3.568 30 40 JHEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)cc1OC 21799749 DAQVEFALBZJTQS-VQHVLOKHSA-N 462.481 3.835 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 26532892 JDASGDKQYZKHAU-JOCHJYFZSA-N 475.457 3.786 30 40 JHEB CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)CC1 59489996 SJECFYFJQWXSAM-UHFFFAOYSA-N 471.583 3.657 30 40 JHEB N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 95953434 OMAMPSZXAMFNNS-UHFFFAOYSA-N 487.603 3.503 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)ccc2O1 102735355 MZUQLKHCLIAKBC-XTNNDJGYSA-N 461.493 3.858 30 40 JHEB COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)NC2=S)c(OC)c1 409107588 SJJAEAXYFKZGIQ-CIAFOILYSA-N 486.553 3.814 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)O 1531231391 HMFHLVRGZOJESA-GHONEHJGSA-N 458.312 3.846 30 40 JHEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 8400929 QOCMAWWPALYJBX-QFIPXVFZSA-N 463.607 4.000 30 40 JHEB CCOc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)cc1OC 8771316 PDCOCBDHCLOYHF-LSHDLFTRSA-N 457.284 3.635 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1 8988101 GZHOHFHHWVGNDA-AYWGPLOBSA-N 450.535 3.633 30 40 JHEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)Nc3ccccc32)c(C)c1 9613474 OZZSWWJSYIXKLM-UHFFFAOYSA-N 465.491 3.781 30 40 JHEB C=CCN(C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9613830 QPCLMUXBRQIWFC-HXUWFJFHSA-N 495.626 3.781 30 40 JHEB COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9724691 YLJVQPVEEYZSIV-ZDUSSCGKSA-N 454.581 3.992 30 40 JHEB C[C@@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 12640849 PUSMMAOLFODASC-KRWDZBQOSA-N 453.593 3.971 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 13843669 OOCLIWRJCKTXOK-YQMDHOPXSA-N 493.994 3.552 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32505894 LLKUXVODMSYEBZ-LBINKXCOSA-N 495.022 3.510 30 40 JHEB CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(C#N)cc2)c1 58064267 QJPMGFQCWBQGMC-ZEQRLZLVSA-N 456.458 3.956 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102714178 HCTVBAPCIQYDFG-SBXHHDGASA-N 489.528 3.565 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC 102925191 GQVXORVFVMJIOU-HOGKFDNTSA-N 456.514 3.606 30 40 JHEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 103018859 JJLCLAAIAXOYLI-OCJQDMQDSA-N 465.575 3.721 30 40 JHEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(I)c1O 409335510 JFGJTAFCLFEUNY-QRIYPMNQSA-N 458.302 3.880 30 40 JHEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c1 409346689 ODVDQBWHGTZSJS-UDWIEESQSA-N 452.488 3.698 30 40 JHEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 1531383907 CHPGWTCGNZDCRS-IXORVSQSSA-N 488.456 3.714 30 40 JHEB CCC(CC)NC(=O)c1nnc(N2CCCN(c3ccccc3C#N)CC2)n1CC[C@@H]1CCCCO1 1545909282 AJXDZHNXZODXBH-QHCPKHFHSA-N 493.656 3.744 30 40 JHEB COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1OC 2207476 KFNKDWIMNMAVOL-UHFFFAOYSA-N 479.510 3.746 30 40 JHEB COc1ccc(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 2280685 POSRVKCGIJYYKK-VFLNYLIXSA-N 477.480 3.565 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 6089800 CLRZAQHIKBCEGD-HSZRJFAPSA-N 460.486 3.973 30 40 JHEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 8427166 FOHKRYRQVRSJDU-ZMOGYAJESA-N 473.401 3.623 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9436888 MUAQNILKPMQGSF-QHCPKHFHSA-N 499.560 3.972 30 40 JHEB COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 9440310 HPYPDAHLQCYNRD-LFBRLHLCSA-N 472.523 3.599 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)O 13915686 OGALYAQBLXZWSG-DJKKODMXSA-N 485.234 3.508 30 40 JHEB COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br 19913917 ZYFICLAUDJLGMU-UHFFFAOYSA-N 460.324 3.956 30 40 JHEB C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 20168909 FDTWMLXLZOZZDA-LJQANCHMSA-N 455.511 3.519 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 20191642 WDWQYPCIUQTAQA-NRFANRHFSA-N 458.917 3.780 30 40 JHEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 23881555 AYQLGGQSXGQQEY-UHFFFAOYSA-N 457.511 3.805 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1 32504985 GMZSQHNPLZZFMW-QNWGQDPCSA-N 479.421 3.602 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32507353 HOXFKVZEEWJBGR-FBILQTODSA-N 455.388 3.838 30 40 JHEB C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](COc2ccccc2F)c2ccccc2)cc1 36397037 QIXKMLMPYHRBEC-QFIPXVFZSA-N 454.523 3.840 30 40 JHEB Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C 58147250 HLHAXTJLIMYSKL-BGABXYSRSA-N 469.545 3.694 30 40 JHEB CC(C)C[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@@H](Cc1ccccc1)C(=O)O 82059692 RWSJPESCUJCQNS-PMACEKPBSA-N 463.538 3.837 30 40 JHEB biogenic N#Cc1c(N2CCCCC2)nc(NCCCN2CCOCC2)c2c1CCN(Cc1ccccc1)C2 95346037 QJZGZHOQBZKNSJ-UHFFFAOYSA-N 474.653 3.636 30 40 JHEB CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 96306381 VPPAGSQFCHVAFQ-BMRHKZSQSA-N 462.941 3.637 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC 102546607 DQYGMTKXXKMBSO-NXLSWJSLSA-N 497.544 3.713 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102646179 GEZOEGAIXJRDLG-GOBYDPEUSA-N 496.991 3.807 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102873174 OPMKWIHXNIAPHH-MOBKVPTQSA-N 456.514 3.606 30 40 JHEB C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)s1 223413582 OTYOQMJENUPTQS-UHFFFAOYSA-N 476.605 3.902 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 408596143 PCHRXBXQKQTBIU-HNNXBMFYSA-N 497.552 3.612 30 40 JHEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1cccc(Cl)c1 409070318 ZYJRFCOOMAAIAO-UHFFFAOYSA-N 456.951 3.961 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCCC 409075782 UEPZWWMPDWGJQM-CPNJWEJPSA-N 465.462 3.787 30 40 JHEB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1 409152136 JPHQFRIXYVDWRA-MOSHPQCFSA-N 467.503 3.671 30 40 JHEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OC)c2)SC1=S 409345446 IMBKSLIWHQGZRN-NTEUORMPSA-N 472.382 3.787 30 40 JHEB COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1 2380892 RELRVAZFWOGNNX-UTTVZAIASA-N 487.968 3.703 30 40 JHEB NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)C2=C(CCCC2=O)O1 8448442 YGICAIXHVGTVMW-DEOSSOPVSA-N 495.329 3.590 30 40 JHEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2OC)nc1C 8738473 OZZALGZSKVHYBT-KRWDZBQOSA-N 468.487 3.931 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 18198252 SOVFBTIZRNXPSW-FYSMJZIKSA-N 475.549 3.786 30 40 JHEB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c2cccs2)cc1 19296914 OWIQHZVWHYECEL-WIOPSUGQSA-N 458.543 3.601 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1OC 20234189 YWBBIDZRCRDKJO-UHFFFAOYSA-N 465.531 3.604 30 40 JHEB O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 20533374 FWOXBHGJQCZBSM-ITYLOYPMSA-N 456.542 3.785 30 40 JHEB C=CCNC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC 21604175 JTGRCCUONTXOPA-INIZCTEOSA-N 452.646 3.650 30 40 JHEB CCOC(=O)c1c(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)sc(C)c1-c1ccccc1 25047077 ITTHXKHVXJTLCY-UHFFFAOYSA-N 489.601 3.928 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1 32505030 NXGCOTZWBCINPG-GAMBYUGMSA-N 484.521 3.558 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32507601 BLSNZVKQCMUMDO-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32956577 ORLSJCRQFMSGHM-ZXTKPNEHSA-N 459.546 3.639 30 40 JHEB CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)Nc2ccc(F)cc2)cc1Br 33380321 RTZSSRAMNHWAOJ-BHGWPJFGSA-N 497.390 3.822 30 40 JHEB CCOc1ccc(/C=N\NC(=N)C(=N)N/N=C/c2ccc(OCC)c(OCC)c2)cc1OCC 35973958 JNNUSARCUWQIKN-XFPKHNAPSA-N 468.558 3.783 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409095130 HKKMBZDRYIRGBZ-RSYJBZMQSA-N 456.314 3.620 30 40 JHEB CCOC(=O)COc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385640 ZROGSSPURCBXDI-LQKURTRISA-N 487.512 3.905 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9313016 LKFVOTARVSHWMU-XDHUDOTRSA-N 463.578 3.606 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1OC 9419116 CCKQPVYJOMVVGL-KVSWJAHQSA-N 471.521 3.707 30 40 JHEB N#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)nc2ccccc2c1=O 9492218 BEFHOXYYBVBGDF-GOSISDBHSA-N 476.537 3.789 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 9557157 PWMYOJFPEQQPSL-AREMUKBSSA-N 466.509 3.660 30 40 JHEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccc(O)c2O)c(C)c1 12564605 MIYYAIPMMQDIOT-WSDLNYQXSA-N 456.480 3.870 30 40 JHEB CC(C)(C)OC(=O)CO/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 22116720 KVKDHRUVQQPKCW-HMAPJEAMSA-N 450.567 3.716 30 40 JHEB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 49590326 XFDVMOIPPIHMHD-HXUWFJFHSA-N 489.626 3.904 30 40 JHEB Cc1ccc(-n2c(=O)/c(=C\c3ccc(Cl)cc3Cl)s/c2=C(/C#N)C(=O)N2CCCC2)c(C)c1 97993577 RHQLKNCJFLVXNZ-VCJSPDFESA-N 498.435 3.948 30 40 JHEB C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCOC)c2ccccc21 102601749 UFPXCLDWYOYOLC-PWBNPAGMSA-N 490.556 3.620 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1 102872937 YPWDJTDCDAVXFW-QOJBNDRUSA-N 497.393 3.697 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 102882199 RMCBNXDTZOEBTG-NHFXJNLRSA-N 473.367 3.749 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 408596787 UUWHJYQKPHBKIZ-OAHLLOKOSA-N 469.542 3.834 30 40 JHEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S1 408721020 IFFPFBNRPQOJIJ-AUWJEWJLSA-N 450.270 3.963 30 40 JHEB CCOc1cc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731658 ONUSTKHLDMMNHW-NRFANRHFSA-N 456.524 3.540 30 40 JHEB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408761370 IYIIFOKFBYCLTG-UDWIEESQSA-N 487.406 3.625 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)O)ccc2ccccc12 409282445 ONKZBLQCSOTUNN-UHFFFAOYSA-N 466.291 3.966 30 40 JHEB CCC(=O)O[C@]1(C(=O)COC(=O)O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1569985106 ZJAUMZGHSVJYQC-SKRUMBLTSA-N 492.540 3.559 30 40 JHEB COc1cccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1 2382819 BAQCVEXNRMDYBP-RWPZCVJISA-N 460.538 3.602 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc1OC 8905348 QWXMFEFJTOLRRF-MOBKVPTQSA-N 456.539 3.759 30 40 JHEB C=CCN(CC(=O)N[C@@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 9634371 OUWBOCJYRPSCKA-SFHVURJKSA-N 465.575 3.852 30 40 JHEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)cc1 9739737 APCZMUYWUOZVFE-UHFFFAOYSA-N 481.505 3.763 30 40 JHEB COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O 9884206 INJVZFLSYPGAJM-HNNXBMFYSA-N 468.413 3.870 30 40 JHEB COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1 12491026 GMGQPJXAWKHBEW-VAWYXSNFSA-N 456.564 3.679 30 40 JHEB C=CCn1c(SCc2c(C(=O)O)sc3cccc(F)c23)nnc1[C@@H]1CCS(=O)(=O)C1 12755761 RMQTWZGHENTWGV-LLVKDONJSA-N 467.569 3.711 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc2c(c1)nc(C)c(=O)n2CC 12887238 VVFAGFOIHNJMLY-UHFFFAOYSA-N 456.296 3.977 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(Cc2cccs2)c1C 13130448 KZCDBJQHLUZRAU-UHFFFAOYSA-N 453.568 3.526 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC 20196459 ZZFVJXDYHWBPPX-WYMPLXKRSA-N 481.343 3.541 30 40 JHEB C=C1[C@@H](O)[C@@H](/C=C/C[C@@H](C)CCC[C@@H]2CCC(=O)O2)[C@@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@H]2[C@H]1C 33650083 VJQJWFGRYRQFRH-HSPOZZBSSA-N 481.633 3.716 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 33834262 UMSQTXBRICKMLL-ORPRQENYSA-N 461.942 3.533 30 40 JHEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc(OCc2ccccc2Cl)cc1 100254727 KPRRGLOWAMLICY-PKOBYXMFSA-N 456.886 3.719 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102706307 OSIYFMCJUHHRIK-NHFXJNLRSA-N 474.579 3.537 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O 409292587 HJVDVGWSRLHOCY-UHFFFAOYSA-N 457.328 3.595 30 40 JHEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(CCC)C2=O)cc1OC 409338899 QKQNSDZDBSBIOA-UVTDQMKNSA-N 473.357 3.923 30 40 JHEB N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 3360346 SLRZJUQMKJIATN-UHFFFAOYSA-N 459.845 3.808 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1ccoc1C 9284602 OOOBJYQDJOYKTC-UHFFFAOYSA-N 496.014 3.667 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 16741697 TXKURJUBPKKFFA-DEOSSOPVSA-N 488.496 3.649 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 32506753 SXWJBPKNPMDJRV-JFOZHCFESA-N 499.839 3.947 30 40 JHEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102533472 APEPSRWPZAOMQH-KXCNXCNDSA-N 490.600 3.887 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(F)cc1 102871800 PYKOJVBLLUZVQU-JBCNATCCSA-N 458.917 3.623 30 40 JHEB Cc1nc(Nc2nc(C(=O)N(C)CCOc3ccccc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 585292898 AZPFKIOECQJEEO-IBGZPJMESA-N 491.621 3.839 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(N)=O 1531329187 LRNSQXWKYLRVCO-OPEKNORGSA-N 491.773 3.901 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1 8877453 SCRLSVMQWURPAK-QHCPKHFHSA-N 474.513 3.892 30 40 JHEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 9186557 QTFQAZLQWIYWIQ-NXLSWJSLSA-N 464.562 3.573 30 40 JHEB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O 12847454 FLYNMGFPULSEBA-UHFFFAOYSA-N 499.932 3.704 30 40 JHEB CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CC(C)C)cc1 13770070 VJNSRZFBZGCIKM-BYNJWEBRSA-N 455.518 3.625 30 40 JHEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12 18760867 MDSISWZRRDVSCN-MHZLTWQESA-N 472.497 3.618 30 40 JHEB O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 20428820 PNDFPVGRNVNZMO-ZOBORPQBSA-N 489.340 3.724 30 40 JHEB CCOC(=O)[C@@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F 98042930 UDTMPYZSWBDQRW-NSHDSACASA-N 459.236 3.771 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C 102175546 VETMNUJWHFURHT-IUKMQXEJSA-N 493.604 3.569 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1 102735359 MZUQLKHCLIAKBC-FIMCBBJJSA-N 461.493 3.858 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 137579818 YPZRZQWNTSDCTL-RUGRQLENSA-N 471.550 3.659 30 40 JHEB CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409229089 JPRAXMOCUXULKZ-RQZCQDPDSA-N 456.296 3.821 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(I)c1 409292147 ZUOFQDOJVJMSTG-UHFFFAOYSA-N 484.091 3.660 30 40 JHEB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](SC(C)=O)[C@]4(C)[C@H]3CC[C@@]21C 4726689 BNBPQUFWHJQUKO-GTZSVAMFSA-N 462.608 3.640 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 9009531 YXICPUSVEPELOK-AREMUKBSSA-N 499.567 3.571 30 40 JHEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 9334438 LZNNHVXPODURCC-LFVOPCPISA-N 461.331 3.962 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC 9334507 RQDKBZRFAFTDFJ-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(OC)cc3OC)c([N+](=O)[O-])c2)cc1 9613273 RUBISEUJXOQOEA-OEAKJJBVSA-N 486.506 3.867 30 40 JHEB CCN(CC)c1ncc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3c(C)cccc3C)S2)s1 9662123 WTOYGLUHKIPQIQ-PLVXZXGYSA-N 458.613 3.556 30 40 JHEB CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1 9909603 AVTPZBWDDXFYFL-YUMLTWSLSA-N 459.431 3.939 30 40 JHEB C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1Cl 13039924 UOWYJBGXBRFNDV-INIZCTEOSA-N 463.003 3.880 30 40 JHEB Nc1c(/C=N\N=C/c2ccc3c(c2N)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O 13403020 UDZNMGNLRSZOOB-LUKHMWGVSA-N 498.498 3.855 30 40 JHEB C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCCc2ccccc21 18201372 HCNIXTKZAVNQBM-UHFFFAOYSA-N 465.554 3.856 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 33608918 DBPLUOJQMKQKOL-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccc2c(c1)OCO2 44974009 ZECNXOJKLLFTNQ-NRFANRHFSA-N 471.513 3.514 30 40 JHEB C=CCN(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C 57995567 FQNGFRKYAFLQIR-HHHXNRCGSA-N 461.562 3.989 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102931758 UWPSAKPRZRWPHH-NHFXJNLRSA-N 461.345 3.747 30 40 JHEB O=S(=O)(NCc1ccc(/C=N/NC(=S)Nc2ccccc2)o1)c1ccc(Br)cc1 217040043 CDOXONZLKQQURG-CIAFOILYSA-N 493.408 3.841 30 40 JHEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 408748271 BBEMJRHOJMXTOT-VIZOYTHASA-N 478.280 3.712 30 40 JHEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408808984 GZJKFEDJBHMHDL-LWUPDDLQSA-N 499.567 3.525 30 40 JHEB COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409288141 DEWVUTFCGCQVEJ-UHFFFAOYSA-N 471.355 3.967 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8779524 WGUWFTXLBJXAPB-XMMPIXPASA-N 464.562 3.694 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\C1CCCC1 9763654 GEISUQPZMGOCAK-BAOKRACBSA-N 471.364 3.882 30 40 JHEB 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]1CCCCNC1=O 12660856 MCPMIWGRLMMYAQ-QGTKFOFDSA-N 498.664 3.995 30 40 JHEB biogenic C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)c1 12901138 PFPXXNINNBZPBZ-UHFFFAOYSA-N 499.614 3.537 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 14133328 VKSNBZFMWPAVEI-UHFFFAOYSA-N 463.607 3.792 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 14134157 ALLUBOXVNYFGTO-UHFFFAOYSA-N 483.406 3.888 30 40 JHEB N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 23866112 IUNKFYNDNRQOFR-QGZVFWFLSA-N 472.767 3.813 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1 32503885 DDKFQUQUAFGCMZ-VDJQIKDNSA-N 485.414 3.846 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 101307400 VNZYCXUDQCPIDZ-RLKXQLGISA-N 485.414 3.846 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 101313569 XTYQQIADFZNYJV-ZHHPLPSFSA-N 450.535 3.633 30 40 JHEB CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O 104143875 APCTVGNZYXWDIB-LJISIWOMSA-N 483.521 3.660 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 408702894 UTFJNYCQSZQCSP-FQEVSTJZSA-N 469.450 3.896 30 40 JHEB COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c(OC)c1OC 408727040 OIEQFYXMQUMBMV-WGOQTCKBSA-N 471.521 3.674 30 40 JHEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(Br)cc4)c(=O)n32)cc1 408730648 SSQQSXWVUZFOSB-SRKIZSPNSA-N 483.387 3.595 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409360870 OVAGOWMSPQCPLZ-UHFFFAOYSA-N 465.579 3.832 30 40 JHEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409408613 YUAVUBYCQMYZCG-ZMPPFODHSA-N 495.757 3.574 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c(OC)c1 1531101638 UJOUKBDUBMHZDP-LFWZTCNZSA-N 488.338 3.854 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Cl)c1 1531224856 DFYGDWMVRNSEGP-OPEKNORGSA-N 491.773 3.901 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)s1 9042783 KKBDQWBEDFSGOF-INIZCTEOSA-N 464.385 3.662 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CCC(C)C)c1ccccc12 9926762 BHBMRZYTMGWGIJ-SANMLTNESA-N 452.551 3.724 30 40 JHEB C=CCn1c(SCc2nc(=O)c3ccc(C(=O)OC)cc3[nH]2)nc2sc(CC)cc2c1=O 12514859 HKQJIGWKJAKGMB-UHFFFAOYSA-N 468.560 3.522 30 40 JHEB COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)cc1OC 13593119 ZNGUXUGMIMBSSR-UHFFFAOYSA-N 452.898 3.846 30 40 JHEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 14407934 KDMMCYDTYCACFQ-GKDARSLGSA-N 477.476 3.833 30 40 JHEB Cc1ccccc1/N=C(O)/C(C#N)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 27515797 NCPPJRDBYXCPBN-UDHMRXHWSA-N 482.521 3.907 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506415 IOXZOKHZJIBXQQ-JKNLUAKBSA-N 468.522 3.858 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 36638763 GDMYZXLADIBHOK-CTTOWZOHSA-N 458.605 3.913 30 40 JHEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1 101297235 FLQJGZHBJRORQD-ZZIWUOEGSA-N 474.561 3.581 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314676 MYHJDVYWRSVJKO-QVYPKILJSA-N 452.960 3.632 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319300 KUOXBYDZBKICEP-OZKCNIJVSA-N 485.675 3.994 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102571578 PBCAHSRPHQZWCZ-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 409105722 JFAJZCUQGKGWTB-DNTJNYDQSA-N 457.668 3.794 30 40 JHEB COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC 2393148 JJXANODGAGQYSU-DHRITJCHSA-N 493.570 3.960 30 40 JHEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 9380605 HRMCCDOHMFLPNH-MRXNPFEDSA-N 452.404 3.742 30 40 JHEB N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)c1 9795002 QJXAHEMROZPCPY-UHFFFAOYSA-N 481.505 3.763 30 40 JHEB CCc1nc(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(C#N)c2c1CCCC2 12249702 AQLWXGXTTVEIFB-UHFFFAOYSA-N 469.563 3.929 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 18246940 XZOONSALVBJOBV-RSTPCFTMSA-N 457.577 3.507 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1O 20310340 IQJXZPQNISGZBF-HXUWFJFHSA-N 477.344 3.610 30 40 JHEB O=C(CN1CCN(C(=O)NCC#Cc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 32802884 OMFYYWFFLFCHOM-UHFFFAOYSA-N 478.902 3.676 30 40 JHEB C[C@@H]1CN(C(=O)c2ccc(Br)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083702 JYLQWXDXCDKVGH-IUXHBZJFSA-N 482.425 3.965 30 40 JHEB CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1 408879443 GGITUSNNYUBSEF-JRFXRKNHSA-N 451.478 3.536 30 40 JHEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409066820 CQZLPBYWNAUKSB-UHFFFAOYSA-N 480.922 3.574 30 40 JHEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)O 409093528 AAJYLPDRKAKYCF-GEVRCRHISA-N 495.195 3.623 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc([N+](=O)[O-])c1 409402869 GJZVJRDOMPHZON-LATRNWQMSA-N 481.892 3.977 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@@H](C)C(=O)OC 1531318720 VDUFNBZFOJLDIG-KIQCMGJBSA-N 472.339 3.934 30 40 JHEB O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 6473877 CAJVESRHFBPZLC-KOEQRZSOSA-N 485.508 3.597 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2 8993453 QWLGKCUJSPLBPO-VBOQSSBGSA-N 485.370 3.637 30 40 JHEB COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCC#N 9562166 FKECHVAPBWFCBA-PXTSUWAFSA-N 465.531 3.851 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2CC)cc1 11726396 NJYNMQPUUCPHSC-ZNTNEXAZSA-N 459.568 3.966 30 40 JHEB C=CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(OC)c1 16091315 JYQBCFDASPTWJK-UHFFFAOYSA-N 459.549 3.699 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101317097 APKRKDMZRUSRKV-KEVQAALVSA-N 460.596 3.795 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C 102533984 MMPIHNKHTXEPSS-HOGKFDNTSA-N 467.522 3.674 30 40 JHEB Cc1nnc(N/N=C(\C(=O)[C@@H](C#N)c2ccc(Cl)cc2)[C@@H](C#N)c2ccc(Cl)cc2)n1N 104285810 UMISVUAVIQYMBX-RUMBBOKWSA-N 467.320 3.559 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 409348893 PUEZMLDTWZDUTP-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB Brc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 4080716 ZVMRGQUNVFYBIW-HYARGMPZSA-N 454.332 3.660 30 40 JHEB COC(=O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1 9097063 UFOPPBGPYXEXFS-OEAKJJBVSA-N 484.490 3.637 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2)c1 9335166 PTGWBNBMOSAFSH-UHFFFAOYSA-N 463.515 3.771 30 40 JHEB N#Cc1ccc(CSc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)s2)cc1 9641664 WRNCXDPKMROTCL-UHFFFAOYSA-N 485.616 3.739 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O 12663000 HZWGULSLCDETLM-KZTOSBNXSA-N 493.666 3.789 30 40 JHEB biogenic N#Cc1ccc(CN2CCN(C(=O)Cc3csc(COc4ccc(F)cc4)n3)CC2)cc1 13049448 DURRKGKFLKMYKB-UHFFFAOYSA-N 450.539 3.620 30 40 JHEB CCN(CC)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 34689866 WLKFKUDPNCBHSD-WQVDJDJCSA-N 463.603 3.516 30 40 JHEB COc1ccccc1N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1 58173628 WFQASJKDOAXPCC-UHFFFAOYSA-N 457.578 3.794 30 40 JHEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2c2ccc(C(F)(F)F)cc2)c1 58312106 NBZVEOLRVOPVLN-FQEVSTJZSA-N 450.482 3.984 30 40 JHEB O=C1NC(=O)N(c2ccc(F)cc2)[C@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@H]12 98008433 VGBNZZWYXICGSS-DZGCQCFKSA-N 492.326 3.877 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101316970 WUQIXAITWIVZDO-ASOIDBRSSA-N 472.632 3.664 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102507142 FRMLJSOFFXMNDA-IUKMQXEJSA-N 494.588 3.626 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O 102607282 OKRPRDRIDSOVPM-ZHHPLPSFSA-N 458.470 3.986 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102860388 ZHRAYPOVFWDJRP-IYGWJSLMSA-N 464.562 3.782 30 40 JHEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(N)=O)c2ccccc12 1531329146 IZQXOYNWCDETFS-JWHVREMKSA-N 480.366 3.995 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S 2257972 AQUFQRBJYLWYOJ-LGMDPLHJSA-N 458.609 3.617 30 40 JHEB C=C(C)Cn1c(S[C@@H](C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O 2387110 XQPCHGLUKHAFFK-ZDUSSCGKSA-N 485.391 3.926 30 40 JHEB CCOc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1 2655297 DTDAIMYWFGWVNT-XMMPIXPASA-N 450.564 3.931 30 40 JHEB N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(-c3ccccc3)cc2)c1 4259499 MNTSPJPBAIKZCP-ZYQDXHPFSA-N 494.511 3.835 30 40 JHEB biogenic,in-vitro COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)c1OC 9122095 NQVRVGZCMACTOL-MOBKVPTQSA-N 464.518 3.823 30 40 JHEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(I)cc2)o1 9200357 HMEDWKUMVSDMFN-UHFFFAOYSA-N 462.272 3.944 30 40 JHEB C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 12630081 KZSAZZGZFLIYOB-CQSZACIVSA-N 476.624 3.638 30 40 JHEB COc1cccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)c1 13609467 VVUYFCZYBGZZCC-UHFFFAOYSA-N 467.573 3.878 30 40 JHEB COc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 16215596 ZPLPRVAWEZVVKN-FLFQWRMESA-N 460.406 3.731 30 40 JHEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C 17137829 IGVGGIMMKPNZGS-QHCPKHFHSA-N 451.567 3.955 30 40 JHEB biogenic CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 20466454 PNBBJBKFHLQMMA-WVGCIGGVSA-N 453.627 3.984 30 40 JHEB biogenic,in-vitro O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32503881 LHJROTQCNYRLTC-UQUAMEDUSA-N 455.388 3.838 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cccc(OC)c21 100909590 PLJRSVXTANYKFD-VHXPQNKSSA-N 471.604 3.813 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C 102175543 HBFCXNUOSIWKAC-ZHHPLPSFSA-N 451.567 3.798 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 102368787 HBLZEOZOQVLKQL-SBXHHDGASA-N 482.552 3.757 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 102878150 LOWYOWDDGWABQW-HOGKFDNTSA-N 467.522 3.675 30 40 JHEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H]([C@H]3O[C@H]23)N1C(=O)OCC(Cl)(Cl)Cl 104202563 RYAVNJPNDGDUFL-ULAWRXDQSA-N 474.939 3.607 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)c2C#N)C1 245187645 ZRZJNFVCFSPKOJ-NVXWUHKLSA-N 473.620 3.796 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O 409051762 CJQVEYKYMYYOFJ-BOPFTXTBSA-N 487.917 3.665 30 40 JHEB COCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2253888 DFXISQJHDLZQMM-KBKYJPHKSA-N 457.321 3.732 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 8834283 ALMHELRNHWCDHX-YMVIQGDUSA-N 484.024 3.913 30 40 JHEB C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccccc1Cl 13040147 LQUODAMVTJDSNL-MRXNPFEDSA-N 463.003 3.880 30 40 JHEB COc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@H](O)CON=C1c2ccccc2-c2ccccc21 27228883 BCGZTRBRQPZUDX-KRWDZBQOSA-N 486.977 3.780 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 33834193 GVXNVYPYHZWHLG-YHBQJITHSA-N 488.562 3.504 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C 34882292 HELPOXKCWFQNLJ-UHFFFAOYSA-N 453.543 3.615 30 40 JHEB CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(C#N)cc2)c1 58064271 QJPMGFQCWBQGMC-BJKOFHAPSA-N 456.458 3.956 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975502 DBPKRXOGFKFFJU-OLRQPGBRSA-N 465.984 3.686 30 40 JHEB CCCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919202 HCWCVSAOFBNLLD-SLMZUGIISA-N 470.489 3.669 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OC 409292431 SXZWZJAGQBVSFN-CYBMUJFWSA-N 488.338 3.553 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O 409295836 GHNOKXOYESIOKG-UHFFFAOYSA-N 467.117 3.826 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1 409302043 CTNWOJAXJUVZDK-UHFFFAOYSA-N 470.283 3.975 30 40 JHEB CCCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)NC1=O 9090629 AYKLEBGLLGJQPE-PPRFWAEMSA-N 490.563 3.783 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 9243468 FSVFFYXDFSQOFI-JOCHJYFZSA-N 455.507 3.716 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1 9503196 RVJOXHDNASAHNF-XOBRGWDASA-N 466.519 3.825 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc3c(c2c1=O)CCC3 12816288 RESDASGTQMEQIA-UHFFFAOYSA-N 457.577 3.881 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 20029370 HZIZHGGZXXNBFN-NRFANRHFSA-N 488.968 3.896 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20358306 OUUMKCQOSVZMMR-DEOSSOPVSA-N 482.577 3.966 30 40 JHEB COc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCCCC1 26614133 DPGHDDAKOZMKKO-GAJHUEQPSA-N 456.616 3.801 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 27515268 OZDPKJILYHGAKK-FQEVSTJZSA-N 472.501 3.694 30 40 JHEB CCCCOc1ccc(C(=O)O/N=C2/C(=O)N(CC(=O)N(CC)CC)c3ccccc32)cc1 30836413 BFFANEUYQNRERC-WNAAXNPUSA-N 451.523 3.642 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1 33834239 BNWHBTYZZQZKBY-HNKPZJSLSA-N 485.577 3.668 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1 35898264 UTJUYUKLDGXRQS-ZFUCPZCZSA-N 481.570 3.983 30 40 JHEB CCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 95946658 YNTOLQOMHHSRLB-UHFFFAOYSA-N 478.412 3.616 30 40 JHEB COc1cccc(/N=C2/S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1 100369532 BAPDGXJHYCMEFD-QKDOTCOFSA-N 495.342 3.890 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Br)cc2)cc1 102507849 QRMJUYCEHNSSIW-LFVOPCPISA-N 460.324 3.916 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1OC 102627049 RKTIQNOFODSREI-JBCNATCCSA-N 464.430 3.827 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 169693564 SCCHKZZHAYOHRT-JGAQIPAXSA-N 456.495 3.550 30 40 JHEB CC(C)C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3)N1C(=O)c2ccccc2C1=O 208990235 VTHGZUGHFTYBHI-GYZZIOIESA-N 460.530 3.615 30 40 JHEB Cc1cc(N2C(=O)NC(=O)/C(=C\c3cn(CC#N)c4ccccc34)C2=O)ccc1Br 408761510 FICBKGLUPXRRER-GZTJUZNOSA-N 463.291 3.902 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408951211 IFUYPZPDOWVFFA-DEDYPNTBSA-N 456.520 3.927 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC 409243512 RUUVJYBLCARIMK-FOWTUZBSSA-N 454.342 3.933 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OCC)c1 409311257 YZUVTPPVZNSZPX-UHFFFAOYSA-N 472.339 3.936 30 40 JHEB O=C1C(NS(=O)(=O)c2ccccc2)=C([n+]2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21 2274791 QJHWIXGOPBYVOH-UHFFFAOYSA-O 483.525 3.993 30 40 JHEB C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 8917981 WNYUEOGEMGXQLJ-ILJOYBHNSA-N 468.502 3.517 30 40 JHEB biogenic N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)oc1N1CCCCC1 9158134 RVALMAANNHPACQ-RQZCQDPDSA-N 454.533 3.667 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9236049 TWMVTPNDIRDMIG-HOGKFDNTSA-N 470.591 3.681 30 40 JHEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)ccc1OCC(=O)O 15015643 QIUHDCJCKAJICW-SXGWCWSVSA-N 463.309 3.813 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC 17180592 KQMIDNABPXSAPR-QFIPXVFZSA-N 455.507 3.636 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1Cl 102534688 ZQAIPTPVZLNABI-YDJIHCHBSA-N 455.898 3.959 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F 102598600 MLVRAYZIOMQYEN-AYWGPLOBSA-N 468.525 3.751 30 40 JHEB CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1 102787093 QBFSIJVDYADMGL-SLEBQGDGSA-N 463.563 3.815 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 409123891 FNJNDTHBGYMFJI-UHFFFAOYSA-N 463.559 3.745 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 2265800 NIKYPVXSYUEWCJ-DMZKTXOQSA-N 468.447 3.521 30 40 JHEB COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)c1 8790917 PJBZPMSFTHNHJD-RWTNITNYSA-N 459.454 3.632 30 40 JHEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 8893298 SEBYFHKBEAHQEN-YDJIHCHBSA-N 473.595 3.541 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1 12784556 CNYXCLGEVHEBPS-GOSISDBHSA-N 470.620 3.749 30 40 JHEB O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)ON=C1CCCCC1 12845329 WALWFOOCEOWRQT-UHFFFAOYSA-N 499.467 3.918 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S 13811495 DBIQQGIIDFHOAT-UZNZLNSGSA-N 478.599 3.536 30 40 JHEB COc1cc(/C=C2\S/C(=N\c3ccc(C(=O)O)cc3)NC2=O)cc(Br)c1OCC#N 15931997 ZEFZIYCGDPREGU-YBEGLDIGSA-N 488.319 3.950 30 40 JHEB C[C@@H](NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc2c(c1)CCCC2 27104751 PUFUUACZWGHESH-GOSISDBHSA-N 459.550 3.684 30 40 JHEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 59600208 XBWOHUXFARUWCK-QFVBLGFASA-N 478.545 3.502 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102544864 WACSGWLGYIKEDN-AYWGPLOBSA-N 499.560 3.959 30 40 JHEB CC(C)[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 118918779 LTZTXAMQQZBEQH-PPKXGXQMSA-N 460.615 3.908 30 40 JHEB COc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)cc(I)c1OCC(=O)O 408904375 IMERDXKEDWCXJI-IFRROFPPSA-N 489.649 3.865 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1 4767619 AXLIZRBSZDCPCF-OAEOJWKDSA-N 491.540 3.627 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9046561 DQICWTKZTWPXFP-MOBKVPTQSA-N 456.539 3.841 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 9283286 DDDJRSQQGXESAV-UHFFFAOYSA-N 489.509 3.532 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(OC)c(O)c3)c([N+](=O)[O-])c2)cc1 9613168 JOJISYWGGYAOFS-LPYMAVHISA-N 472.479 3.564 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SC[C@@H](O)COc3ccc4ccccc4c3)nnc12 11328935 VTNMOQSWXPMAAA-IBGZPJMESA-N 458.543 3.915 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)cc1 14114747 DBUIRWOVOOYSFB-UHFFFAOYSA-N 472.526 3.513 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccsc4)nc4ccccc34)CC2)cc1 15118446 CSDYIAZVMKAPQF-UHFFFAOYSA-N 461.572 3.741 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)c1 32505089 BEZKGQYANIRBMX-XFPTVMCVSA-N 468.522 3.858 30 40 JHEB C=CCn1c(SCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)nc2ccccc2c1=O 96305921 JHYQWMJHZAVDRL-UHFFFAOYSA-N 483.546 3.547 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cc2ccccc2o1 102508767 ZLUBUQNHIFPJOT-MOBKVPTQSA-N 466.921 3.840 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCCOC(C)C 169948410 YFWNZPHICBIVKY-NRFANRHFSA-N 454.479 3.997 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1 2489257 HFIFFCIULOJSAF-MMTVBGGISA-N 488.540 3.529 30 40 JHEB CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@](O)(CC(=O)c2ccc(Br)cc2)C1=O 3162557 YTGXVGWULYMMNW-QHCPKHFHSA-N 472.335 3.633 30 40 JHEB Fc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 8872733 LPCWHLZKUDTLCC-YDZHTSKRSA-N 472.322 3.799 30 40 JHEB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C 9297819 CDRUWTYXSGFVBK-UHFFFAOYSA-N 461.565 3.532 30 40 JHEB COCC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1/N=C/c1ccc(N(C)C)cc1 9561679 DQKHWQPSALNCAK-OFYGJLIRSA-N 488.013 3.715 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)c2ccccc21 10339250 NCLWEJQKZZTROO-KWMCUTETSA-N 472.541 3.845 30 40 JHEB CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 13565748 QVUHGPLKOILRIR-VWLOTQADSA-N 461.610 3.526 30 40 JHEB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 24294001 OFQJKNVZEQYKRF-UHFFFAOYSA-N 460.365 3.964 30 40 JHEB Cc1cccc(C(=O)OCCN(/N=C/c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)c1 59488063 GAZNILQMQGUOQZ-PCLIKHOPSA-N 492.513 3.545 30 40 JHEB COc1ccc2c(c1)/C(=N/N=C/c1cc(Br)c(O)c(Br)c1)C(=O)N2 77024181 USNICCNKQKARCC-FBCYGCLPSA-N 453.090 3.701 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974142 RDTPMHSAZUCNSI-BBNBJWFKSA-N 497.392 3.844 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 101302528 JAMJJZGHDLQCAN-DMPGYWOPSA-N 458.605 3.663 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102169806 PHVQPQAILLPVGM-NPJIAGGLSA-N 478.589 3.784 30 40 JHEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)cc1 408966371 MGFULWCQTRQXTQ-BKUYFWCQSA-N 466.588 3.942 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1 409343111 CUGONDDFHAAMDS-UHFFFAOYSA-N 478.892 3.664 30 40 JHEB CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(O)cc2O)cc1)N1C(=O)c2ccccc2C1=O 825146 CKUPWBBQPKYXPD-TVYAFPLLSA-N 458.470 3.619 30 40 JHEB COC(=O)c1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1 2686534 FDPSCYJLELYCQC-UHFFFAOYSA-N 467.572 3.638 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2)c1 3478318 MOOLQYZECLCVCI-UHFFFAOYSA-N 450.516 3.863 30 40 JHEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc(OC)c1OC 17113588 XDBRGIVDWIHGMT-KRWDZBQOSA-N 457.552 3.861 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32502913 IRDDAOMLLKRWDB-FBILQTODSA-N 455.388 3.838 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634564 RPBLUUIKJJJNIO-SCQYRGFBSA-N 479.421 3.683 30 40 JHEB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1 58197651 JBEITZCEKYQQGC-RDGATRHJSA-N 458.543 3.601 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 102771152 ZVUYFBHLURVUES-YJBPAFNHSA-N 486.572 3.785 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 409053136 XTLMVXLFRCFFEN-UNOMPAQXSA-N 469.515 3.574 30 40 JHEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC(N)=O)c3)cc12 409302056 FBMRNYOUHPLXIU-UHFFFAOYSA-N 468.469 3.565 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 409339038 DNVDFRZEGNYIKJ-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O 1061763 OQXZAKZEYXMRIW-QDBPJBAASA-N 451.478 3.648 30 40 JHEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OC(C)(C)C)[C@@]21C(=O)Nc2ccc(Br)cc21 4157123 HYEMWAMJVMADAO-QHCPKHFHSA-N 489.366 3.824 30 40 JHEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc([N+](=O)[O-])o3)c([N+](=O)[O-])c2)c(C)c1 9096714 ICAVHBASQXCFKI-RGVLZGJSSA-N 459.440 3.960 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9302136 WDGXYZFFVAVAHP-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12537401 DBSXPSWIUHYPCH-ZDUSSCGKSA-N 455.506 3.747 30 40 JHEB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1ccc([N+](=O)[O-])cc1 14356462 NJKUSBJGGNOISX-UFFVCSGVSA-N 462.484 3.536 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20264543 SSBJLWFZEKARQR-DEOSSOPVSA-N 482.552 3.915 30 40 JHEB C#CCN(Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S)[C@@H]1CCc2ccccc21 32934457 WQSBINODMZEKMO-JOCHJYFZSA-N 473.602 3.797 30 40 JHEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCC(C(N)=O)CC1 33324477 KTILPRJYBLHJAK-UHFFFAOYSA-N 471.311 3.849 30 40 JHEB C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@](=O)CC(=O)Nc1ccccc1 35683078 SMEGFRVZBABYSL-NDEPHWFRSA-N 459.369 3.564 30 40 JHEB N#Cc1cn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c2ccc(Br)cc2c1=O 78404368 YGMWOLYONVOVOK-IBGZPJMESA-N 494.345 3.771 30 40 JHEB C#CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 100875644 YSWGTWPKMMVKHL-WCTVFOPTSA-N 498.589 3.940 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102492254 DYSVYAXRWPCKOG-NXLSWJSLSA-N 476.529 3.585 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1 102869741 UHSRXRPRSLZQOT-ZHHPLPSFSA-N 495.532 3.520 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CC(=O)c3ccccc32)cc1 102934614 HFPRWFLCCMNGGF-GFMRDNFCSA-N 466.475 3.807 30 40 JHEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1 138925321 VCKGNFRKNFQYAT-CQSZACIVSA-N 462.333 3.666 30 40 JHEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 408748681 GJNVWPYORBVBQU-OQLLNIDSSA-N 480.283 3.646 30 40 JHEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408878561 BYKCYMPPZWFZMT-FYJGNVAPSA-N 472.435 3.616 30 40 JHEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 2255420 HSAZJVVMEPIVAE-VFLNYLIXSA-N 470.464 3.529 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1Cl 9046762 DPKURRHPQMAQRO-JOCHJYFZSA-N 488.943 3.788 30 40 JHEB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2N)cc1 9467040 LIOMFRHKNOAXHQ-UHFFFAOYSA-N 461.551 3.629 30 40 JHEB CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)cc1 11175081 KHOVURNJJBIWFT-KRWDZBQOSA-N 489.528 3.774 30 40 JHEB 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]1CCCCNC1=O 12660858 MCPMIWGRLMMYAQ-AFVNKVQTSA-N 498.664 3.995 30 40 JHEB biogenic C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nnc1[C@@H]1CCS(=O)(=O)C1 12818999 GHECMISMFVUZIK-QGZVFWFLSA-N 488.610 3.888 30 40 JHEB Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(Br)c1 13568732 AKJRNULCQZFADN-UHFFFAOYSA-N 450.339 3.969 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506413 IOXZOKHZJIBXQQ-XFPTVMCVSA-N 468.522 3.858 30 40 JHEB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccccc4C#N)nc3)CC2=O)cc1OC 32915381 BGSFXGFXJBLBMF-KRWDZBQOSA-N 458.474 3.754 30 40 JHEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1 102655212 CEFVADQTJKLJKP-AYWGPLOBSA-N 467.518 3.705 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102930568 VDKIPHPWCUWMCR-AYWGPLOBSA-N 484.980 3.883 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408913587 MGSUXNBULFAILH-XDHOZWIPSA-N 481.530 3.558 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)ccc2OC)S1 409083022 KKBUWIYBRFAYRJ-UVTDQMKNSA-N 454.342 3.806 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2 409401530 BDVNWDNIMQIUNB-WWLNLUSPSA-N 480.904 3.797 30 40 JHEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 1059988 IOMBTTAVFMYBAN-OAQYLSRUSA-N 452.482 3.797 30 40 JHEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 8691577 DXJJUAJAYPLCIW-UHFFFAOYSA-N 490.310 3.996 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccccc4C#N)cc32)cc1 9739136 WSRJEELAHRNMOD-UHFFFAOYSA-N 474.542 3.585 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)n(Cc2ccco2)c1C 9958119 ARYNMPCKTGNDSS-UHFFFAOYSA-N 460.490 3.540 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1OC 20133789 RPWIECOTZXPBPX-HSZRJFAPSA-N 497.592 3.737 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 20171398 HVUDZIFALFQCEY-FJEPGKNPSA-N 476.573 3.786 30 40 JHEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 409215177 XXQZZCOPVBYYJI-YDZHTSKRSA-N 470.460 3.808 30 40 JHEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O 1081801688 LTBCPTJHIMHTQW-XNQWGTPPSA-N 482.492 3.943 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8740969 IKMYANIBFAFSGK-HSZRJFAPSA-N 490.512 3.895 30 40 JHEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9043565 SUVUSOCEDWWMMO-HXUWFJFHSA-N 455.474 3.735 30 40 JHEB COc1ccc2ccccc2c1/C=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9283075 FUZOJTVDAPHPIR-PCLIKHOPSA-N 467.547 3.622 30 40 JHEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9283322 OXIUOPHKTLPANG-UHFFFAOYSA-N 489.604 3.575 30 40 JHEB COc1cc(/C=N/N=C2\SCC(=O)N2Cc2ccc(OC)c(Br)c2)ccc1O 12651182 NWCZFRJYARCQGE-VITKLESHSA-N 464.341 3.637 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C 19928667 SCWFWXWXPXPOLL-DEOSSOPVSA-N 482.577 3.941 30 40 JHEB O=S(=O)(c1nnc(/N=C(\O)c2cccc(Br)c2)s1)N1CCc2ccccc21 20486228 JLBSFPMRLXAWIV-UHFFFAOYSA-N 465.354 3.688 30 40 JHEB Cc1cccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cs2)c1 36386981 DOHRNHFZGPMKPN-UHFFFAOYSA-N 454.577 3.770 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 102543551 XVGHNYKNJJTCES-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102560439 AASKISGTOTVFPF-FAJYDZGRSA-N 484.516 3.977 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102883243 QAXJIITZAJTVER-NHFXJNLRSA-N 473.913 3.630 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1 102933187 FKDKATATYGNMSZ-JBCNATCCSA-N 450.564 3.616 30 40 JHEB CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118917866 PNBAWHDFCYAVDC-AWBSVRSOSA-N 460.611 3.769 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC 408808791 GCQNUZCCIZQLKG-LFIBNONCSA-N 469.291 3.526 30 40 JHEB O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1O 409031923 BMPUZWOXQVFBGT-OQOIWIOPSA-N 475.058 3.619 30 40 JHEB C#CCOc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl 409409722 WOOAEZNNDXQPIE-GVAFMPQTSA-N 477.742 3.654 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1 996286 KWGFBMFZNXEPSB-QGZVFWFLSA-N 455.429 3.628 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 8742619 WYEULCONKQSAJW-NHFXJNLRSA-N 473.367 3.831 30 40 JHEB COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)c2)c1 12631424 ZMNYWLFSMGVEQY-UHFFFAOYSA-N 488.565 3.973 30 40 JHEB C#CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21 13139499 VOJCXHJFNRLNLP-QOCHGBHMSA-N 461.977 3.593 30 40 JHEB N=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 13303585 GUKVDRNFCFQKDJ-XYJSHWMKSA-N 466.306 3.825 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 13552251 OCLPGSSEYUZQOT-NRFANRHFSA-N 480.473 3.800 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)cc1 13574673 NOSSLBBHFPGSMI-KRWDZBQOSA-N 456.911 3.831 30 40 JHEB CCCc1c(OC)c2c(c(OC)c1[C@@H]1C(C(=O)OCC)=C(N)OC3=C1C(=O)CC(C)(C)C3)OCO2 15084759 LGJYRPQKOVRKFD-SFHVURJKSA-N 487.549 3.875 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 18198254 SOVFBTIZRNXPSW-GYCJOSAFSA-N 475.549 3.786 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1 20310398 QRRCEEDNOKLEKU-QHCPKHFHSA-N 498.963 3.521 30 40 JHEB Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3oc(C)c(C)c3C#N)ccc2C)c1 32879288 JHYNURYOFFOHBG-UHFFFAOYSA-N 481.530 3.981 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 34889493 ATEILKUAGIBGBG-SANMLTNESA-N 484.581 3.970 30 40 JHEB CC(C)n1ncc2c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc(C3CC3)nc21 36441084 ISAOMWGCTAVQLV-UHFFFAOYSA-N 466.567 3.613 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226073847 WOGMHFLLJXPVAN-UHFFFAOYSA-N 479.558 3.912 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408606524 MFYSEQCXVSUOIZ-UHFFFAOYSA-N 461.305 3.581 30 40 JHEB N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9284817 IQNVYJJYZACPBO-JXMROGBWSA-N 493.566 3.566 30 40 JHEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 12323841 FYMDLRUGYGWNLW-FQEVSTJZSA-N 452.898 3.609 30 40 JHEB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1 15171063 ACHURCNISHFVCG-UHFFFAOYSA-N 491.598 3.749 30 40 JHEB Cc1ccc(OCCN2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 19891814 NSXSXRXNHUGCSE-HSZRJFAPSA-N 471.601 3.802 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1OC 22024844 BIPVQMKFAMCKSA-FQEVSTJZSA-N 477.634 3.965 30 40 JHEB CCOC(=O)COc1ccc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1Br 28640888 UUEVVROSNZLQLI-RMORIDSASA-N 461.316 3.559 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1 33834206 OCYUWPJOQXDFNO-BAXPTACRSA-N 492.366 3.634 30 40 JHEB N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57054006 YXEDHNRSSNKIGP-DEOSSOPVSA-N 476.584 3.876 30 40 JHEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 102381191 UFUPKRYCYSPMHT-SLEBQGDGSA-N 480.977 3.922 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1Br 408798406 IEAZPMVVQYXYIT-LFIBNONCSA-N 453.292 3.744 30 40 JHEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 409024094 VCMZLRXHYIVLOS-LDADJPATSA-N 470.323 3.854 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)cc1 409285435 NSSKXWHRHOWTLO-UHFFFAOYSA-N 472.339 3.934 30 40 JHEB CCOC(=O)[C@](Nc1sc2c(c1C#N)CCCC2)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2270500 VWDMSLUJCCPCRE-IBGZPJMESA-N 487.525 3.711 30 40 JHEB biogenic COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 8996582 HDPVAIJZCWENSY-MRJHHRETSA-N 488.968 3.739 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(F)cc3)oc12 9046092 UZXUREPALFAROQ-JBCNATCCSA-N 452.482 3.954 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccco2)nc1C 9271043 ZHIFEHBZELYIJZ-MRXNPFEDSA-N 454.460 3.623 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9361139 DRLJJKOSLPYWIF-CJAUYULYSA-N 486.572 3.941 30 40 JHEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nnc2N2CCOCC2)c1 12632967 WTNUVTCKGSIHCE-UHFFFAOYSA-N 480.569 3.590 30 40 JHEB CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 13303589 LFPVBXGNPLFRTI-OEBVFIGYSA-N 469.523 3.697 30 40 JHEB C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13678164 CZKNBRWNLFCZJX-XMMPIXPASA-N 464.543 3.988 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)S/C1=N\c1ccccc1 18157357 DBBRYIRKIUNCCD-LHMJOMGCSA-N 456.520 3.798 30 40 JHEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OCC(=O)OC 20196559 HPHBNBWJXNZFSV-WYMPLXKRSA-N 481.343 3.541 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 35351270 PRZWKGSSDREIFB-HSZRJFAPSA-N 489.553 3.864 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310492 BGLPAQHJFGMXPW-ZILRHYJXSA-N 476.595 3.849 30 40 JHEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCCSc3ccc(C)cc3)c(OC)c2)C1=O 113830493 DYOYLTZJKBMDBB-RGEXLXHISA-N 452.532 3.823 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242547838 KVKZDUQWTVJQAW-WAOWUJCRSA-N 480.380 3.851 30 40 JHEB O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408765223 XJMYIXKBLJDBBR-UDWIEESQSA-N 487.406 3.625 30 40 JHEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O 504720167 DJWFGVOOMBXVAG-YHFRKZANSA-N 485.577 3.818 30 40 JHEB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc(Br)c3)CC(=O)N21 2155718 SAHJHYWZQWBHEE-BPDXMKQKSA-N 465.351 3.795 30 40 JHEB biogenic Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 2432989 WJKGORCRWRQWSD-LGJNPRDNSA-N 462.922 3.930 30 40 JHEB COc1cccc(-n2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2C)c1 12940394 SJDNQCBAUFSSSA-UHFFFAOYSA-N 495.605 3.540 30 40 JHEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)n1 13134014 UAUZOUZCEZYAGG-CZUORRHYSA-N 496.010 3.559 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1 13618954 HNEKAAODVIQWLH-JOCHJYFZSA-N 470.953 3.649 30 40 JHEB C=CCn1c(SCc2nc3sc(C(=O)N(CC)CC)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O 16044484 RCQLUVUBQSGGPL-UHFFFAOYSA-N 495.630 3.963 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310172 GJCQYROKIPTRHM-RPPHORKFSA-N 495.022 3.591 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1 102645873 OVHDDALOSZHFOO-WOOAAIBNSA-N 475.998 3.557 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 102866219 CBZPLGVOVUTZGV-HOGKFDNTSA-N 459.458 3.929 30 40 JHEB COc1ccc(N2C(=O)/C(=N/Nc3ccccc3)C(=O)N(c3ccccc3OC)C2=S)cc1 104136176 IFHQHTQPZAIMQH-QLYXXIJNSA-N 460.515 3.837 30 40 JHEB CCCC[Sn](/C=C/[B-]12OC(=O)C[N+]1(C)CC(=O)O2)(CCCC)CCCC 261507749 LXVIWBYGSJGGOH-UHFFFAOYSA-N 472.023 3.969 30 40 JHEB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O 16694406 UXPFZIRHJFEKEJ-FATZIPQQSA-N 498.634 3.777 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20057848 HCFXAUFAYFOFGO-JOCHJYFZSA-N 468.550 3.633 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC 20133785 RPWIECOTZXPBPX-QHCPKHFHSA-N 497.592 3.737 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc12 20219830 ZETIQDVHBJLLTP-QHCPKHFHSA-N 476.529 3.660 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1 23957046 QCTZYYDVSJITTN-UHFFFAOYSA-N 496.539 3.595 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3\C[C@@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 100849113 STWHQTXQXTWHIW-MIKOLGQSSA-N 470.595 3.982 30 40 JHEB CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=S)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103406613 WYFGGVSUGAVBJA-KWBADKCTSA-N 498.367 3.542 30 40 JHEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)cc1OC 205792474 DIRORLUTUZESID-GZTJUZNOSA-N 493.379 3.519 30 40 JHEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1nc(-c2ccco2)no1 218612553 VVUOLFGLVWLILP-UHFFFAOYSA-N 484.335 3.928 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O 408797788 HABQVLXKFQLIGJ-SFQUDFHCSA-N 453.292 3.744 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 409134137 MXPYHSNWCJRZTQ-UHFFFAOYSA-N 481.549 3.884 30 40 JHEB O=[N+]([O-])c1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c(Cl)cc1Cl 409216621 KBHXTRMUVRBGOM-FMCGGJTJSA-N 489.323 3.535 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1 409345679 MTKXUBQIXALHOO-UHFFFAOYSA-N 483.406 3.888 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409356972 HRZSEYMIOPBFKW-IBGZPJMESA-N 463.607 3.715 30 40 JHEB COC(=O)COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531186488 JXGSSRCHHKTZNW-MSXFZWOLSA-N 472.339 3.891 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1OCC 6155968 QWTQUOPTWHYRDT-REWPJTCUSA-N 457.548 3.776 30 40 JHEB COc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@H]7CC(=O)N3[C@H]2[C@H]7[C@H]6C[C@H]54)cc1 8917919 QELIINZXEUUVJI-LIPYYIBRSA-N 467.569 3.852 30 40 JHEB biogenic N#CCCN(C(=O)COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(F)cc1 11277079 LLFAKIJLGPXBIQ-UHFFFAOYSA-N 457.461 3.784 30 40 JHEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21 13115084 GYSQGAUEWKBMFF-RUZDIDTESA-N 465.575 3.579 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20227524 VKFMMGDBXNDRIP-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 35336487 KGGXTPRDXLMMCB-AREMUKBSSA-N 488.613 3.861 30 40 JHEB Cc1sc2ncnc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2c1C 36442646 NZMJYLSDWGUREL-UHFFFAOYSA-N 475.621 3.510 30 40 JHEB Cc1ccc[n+](/C(C(=O)c2ccc(S(C)(=O)=O)cc2)=C(\S)Nc2ccc3c(c2)OCCO3)c1 48341573 SRXMLWHTMDOWJK-UHFFFAOYSA-O 483.591 3.508 30 40 JHEB CC(C)(C)c1cc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 95346053 ZBTKOIIDPFROGY-UHFFFAOYSA-O 453.565 3.559 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319199 AVXRAUXAAJXVIN-LYZDYTFKSA-N 487.647 3.522 30 40 JHEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102374184 XHHLPWHQHSYHHF-ZHHPLPSFSA-N 484.980 3.881 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC 102557798 KJFPVHHVMKYYPC-PRPYNDMISA-N 453.535 3.794 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccc(OCC)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 102920604 SGCWJNWKPBPFJK-FAJYDZGRSA-N 455.518 3.851 30 40 JHEB CCc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)cc1 408859046 VPMJUXAOXCXOAQ-HZHRSRAPSA-N 474.586 3.954 30 40 JHEB COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409008691 ZYNXKOFZSDWWGE-QRVIBDJDSA-N 465.422 3.975 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)cc(Br)c1OC 409143026 MPTMDKXBYRHMHI-CYBMUJFWSA-N 487.144 3.684 30 40 JHEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 409217531 PUELMXUQRFBBTD-SCTUZPNZSA-N 460.625 3.831 30 40 JHEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC 409400709 AOFWMVMOTKSXSC-QGZVFWFLSA-N 457.486 3.895 30 40 JHEB COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)C(C)C 524729806 JTNHPNWIIQPTMN-WCBZVUCDSA-N 466.914 3.927 30 40 JHEB biogenic C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O 1465508 HZBAIYBJYUHNMZ-UHFFFAOYSA-N 473.620 3.729 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 9310621 WUAROSLBDXWWMI-AUEPDCJTSA-N 466.401 3.747 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S 9346442 DBIQQGIIDFHOAT-ZJYZBMPFSA-N 478.599 3.536 30 40 JHEB C=CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 9441926 QVTWBNVVMYWWGR-UHFFFAOYSA-N 460.905 3.894 30 40 JHEB CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)cc2)CC1 12421233 GYFCTKXOBNFDHS-UHFFFAOYSA-N 491.617 3.960 30 40 JHEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1 12799747 DBLMMLOZBYAWFI-CYFREDJKSA-N 458.942 3.674 30 40 JHEB N/C(=N\N=C\c1ccnc2ccccc12)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 15974441 BOLKLTVHHLWMQK-SAMQYFKISA-N 482.363 3.711 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c([nH]c3ccccc32)c1=O 16890299 YKRZCGYOGDQZDI-UHFFFAOYSA-N 459.575 3.505 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)cc2)cc1OC 18196991 AQFDESNXCRDLET-SPLOXXLWSA-N 451.914 3.947 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 20624150 DWVAYMOTJALRCM-UHFFFAOYSA-N 481.637 3.665 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)S[C@@H]2CCCC[C@@H]12 27299961 TUEHJUUICMTBPH-TZIWHRDSSA-O 466.627 3.894 30 40 JHEB CCOc1ccc(Nc2ncccc2C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1 29894598 TUJAQLSNXAKZIL-UHFFFAOYSA-N 479.562 3.947 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1 32716898 RCZJBBRMEFEGHJ-UHFFFAOYSA-N 495.626 3.728 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 34701998 PKMNGALEPPSPIT-MJWYBRSISA-N 461.942 3.533 30 40 JHEB C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 67898906 PWOSYVJDYHFUOB-BEFSUNGCSA-N 488.632 3.827 30 40 JHEB biogenic,in-vitro CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409154638 OTUNXKKKSLNJOG-ZSICUCBDSA-N 466.519 3.691 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1 409319756 LIDUUWBTICXEOC-UHFFFAOYSA-N 488.338 3.856 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409342911 HBNIHWOLJKECDR-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB Cc1c(/C=N/N2C(=O)CSC2=S)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2 409345529 JKWDHUKPLBBCQU-NUGSKGIGSA-N 466.544 3.511 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)oc12 8827239 LVVJYXKFUYIHLM-QHCPKHFHSA-N 494.519 3.881 30 40 JHEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9222567 OYAGWMOUMIBEKH-JYFHCDHNSA-N 472.932 3.884 30 40 JHEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N(C)CCO)cc3)c([N+](=O)[O-])c2)c(C)c1 9631103 JJBBXCCLZONLNO-PCLIKHOPSA-N 497.577 3.887 30 40 JHEB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1sccc1C#N 9782529 WNVBDTQFZFVESM-CQSZACIVSA-N 450.611 3.699 30 40 JHEB Clc1cccc(-c2cs/c(=N\CCN3CCOCC3)n2/N=C/c2ccc3c(c2)OCO3)c1 12311881 XNDBSNLTTKYDFC-LJKORKAWSA-N 470.982 3.714 30 40 JHEB Nc1c(/C=N/N=C/c2ccc3c(c2N)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O 13403028 UDZNMGNLRSZOOB-AWNSZPOUSA-N 498.498 3.855 30 40 JHEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 15920416 ZMCYPVATXHTODE-HSZRJFAPSA-N 450.491 3.721 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 17122859 BAJUPEGXRNDIGG-JOCHJYFZSA-N 455.507 3.717 30 40 JHEB COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC 22563116 KBISQQYKOGLFSY-ROTLSHHCSA-N 456.568 3.948 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 32506755 SXWJBPKNPMDJRV-XWGOGYMWSA-N 499.839 3.947 30 40 JHEB Cc1c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)sc2nc3n(c(=O)c12)CCC3 32957659 FQLWFNPTWWWTTK-PDGQHHTCSA-N 463.559 3.750 30 40 JHEB Cc1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1 102931593 IBDATWMRONNEDD-BYCLXTJYSA-N 489.597 3.932 30 40 JHEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)/C=C\c1ccccc1)[C@H]1OC(=O)c2ccccc21 104293937 NADTWEFFTYQYFR-SIEZRQQESA-N 495.447 3.784 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1 409408823 RSQGPBRTBZBTIN-OGCKGYDTSA-N 483.278 3.686 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409408940 ZWLNVHJPFZXBEJ-SNHGZMDHSA-N 481.892 3.977 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C 1570003512 ZQEYXUARKUPLOZ-RLPPDSOBSA-N 478.601 3.861 30 40 JHEB COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 1061766 OQXZAKZEYXMRIW-MSVKLTOBSA-N 451.478 3.648 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1 3430759 HMBLBBWRXSHFNY-SFHVURJKSA-N 469.437 3.559 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C 8827122 KOLSAVXZRVRJLS-OAQYLSRUSA-N 463.465 3.731 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccccc1OC 8837023 WEJYFOFDCNXWLT-UVDRRRQGSA-N 476.577 3.805 30 40 JHEB CCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9191182 QCLVBYLHFUHOLQ-XAYXJRQQSA-N 470.489 3.587 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 9461213 IFDXIJBKIREUNQ-HSZRJFAPSA-N 458.470 3.640 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1Cl 9750951 MUJUOAQEJDDPGI-UHFFFAOYSA-N 496.416 3.712 30 40 JHEB COc1cc2c(cc1OC)/C(=N\N=C1\NC(C)(C)Cc3cc(OC)c(OC)cc31)NC(C)(C)C2 12660450 ZLNIPMHTWFRRRR-UHFFFAOYSA-N 466.582 3.678 30 40 JHEB biogenic C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O 16694400 UXPFZIRHJFEKEJ-QKFKETGDSA-N 498.634 3.777 30 40 JHEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19830739 GKJAAXSCIOUHHG-RCDICMHDSA-N 484.505 3.650 30 40 JHEB biogenic O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32507627 MNVVRFMARISDKD-ZWTLYLSISA-N 499.839 3.947 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32634316 NDWUBJHKFWOHDH-UQUAMEDUSA-N 471.387 3.674 30 40 JHEB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)Oc3cc(C)ccc32)cc1 64986039 KLVZITRKVZJSKX-DEOSSOPVSA-N 461.543 3.965 30 40 JHEB C=C1[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@H]1n1cnc2c(=O)nc(N)[nH]c21 100425394 KROVOOOAPHSWCR-BHDDXSALSA-N 457.534 3.621 30 40 JHEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O 408832271 QJZQINCCWWCVPO-NLZIUFDSSA-N 474.582 3.541 30 40 JHEB COC(=O)c1ccc(C)c(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)c1 408904571 LOJDWEIMUFWPFI-ZVBGSRNCSA-N 483.258 3.609 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 409408286 XHMNZFXAMZZLKN-WDIJOQRFSA-N 493.947 3.897 30 40 JHEB C=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O 2401413 FSCNRKGAFOAEGJ-LLVKDONJSA-N 458.321 3.621 30 40 JHEB COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)c1=O 2416200 OBICJSKUFXJYOA-UDHMRXHWSA-N 487.968 3.703 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)cc1 4766504 XRQFCXJFNSBLOU-JEWAVWJGSA-N 453.535 3.881 30 40 JHEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 8682479 HIAKOZJWUIGOAF-GSMFSZRYSA-N 457.602 3.893 30 40 JHEB C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1 8871170 BGMBOBFWENOTFP-AUSJPIAWSA-N 456.955 3.935 30 40 JHEB N#CCCN(C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1)c1ccccc1 13109698 QLMUXCODNOBAQB-UHFFFAOYSA-N 459.597 3.865 30 40 JHEB Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1\s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1F 13147020 WRNRVAKLZPVNKN-ZYBTXXAPSA-N 480.524 3.609 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1 20228820 SWXVJOWECIOXCO-RUZDIDTESA-N 492.572 3.561 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 408890586 VZWPCWYYXDFAIC-UDWIEESQSA-N 487.406 3.625 30 40 JHEB CCOC(=O)c1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)sc2c1CCCC2 409216053 HNZHBVDWYHDLPW-CVKSISIWSA-N 486.590 3.800 30 40 JHEB Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(C)nnc1SCn1nc(C)c([N+](=O)[O-])c1C 2733177 GHHVTUFYEGOCAU-SSDVNMTOSA-N 465.543 3.743 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 8818008 FLXOVKIULUHTMN-QHCPKHFHSA-N 462.525 3.850 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(Cc4ccco4)c3nc12 9192189 BIYLLHVYTDVZIQ-QUPMIFSKSA-N 469.888 3.865 30 40 JHEB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1 12667535 CBAAUUXIGOAHKL-IYBDPMFKSA-N 455.536 3.584 30 40 JHEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740959 TVOVMRJHMUWHRA-OCOVBMOVSA-N 460.421 3.736 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 19928930 XVCZEPDCZZABOV-XMMPIXPASA-N 480.561 3.717 30 40 JHEB C=CCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nnc1-c1ccoc1C 23967699 HWNXBIAJXOAMQO-UHFFFAOYSA-N 457.537 3.718 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 32634123 KJPWSYCHWRWARQ-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB CCCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)CC1 33011678 ZTTXXVZSBHKJKO-UHFFFAOYSA-N 450.495 3.843 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1 96321737 UPMPEUVYSWNZJM-QHCPKHFHSA-N 491.544 3.968 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102529599 WCOBDDSQLRQGED-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC#N 408786539 SHOHSMGYRODVKY-LICLKQGHSA-N 453.882 3.924 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409361626 QNPCDSIBFVLJLG-UHFFFAOYSA-N 493.589 3.610 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC 1531255787 QTJTUCPJSAQGQP-WYMPLXKRSA-N 488.338 3.554 30 40 JHEB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)Nc1cccc(C#N)c1)CC2 1549174396 CVYAFQDQPKCSDI-HSZRJFAPSA-N 473.577 3.661 30 40 JHEB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(C#N)cc2)nc1C 3284005 RAWXEEJZYSTUPY-UHFFFAOYSA-N 463.515 3.890 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1 8892726 XAYHVSDLBHKQJE-JOCHJYFZSA-N 466.921 3.997 30 40 JHEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)N(C)C 9283587 YZXSJEPGOPGOQS-KTZMUZOWSA-N 475.265 3.785 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(Cc2ccc(F)cc2)c1C 9832133 VGIRCLVVIYHSSC-UHFFFAOYSA-N 453.547 3.996 30 40 JHEB COc1ccc2ccccc2c1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 12564571 QWGTXYASDTXUET-HZHRSRAPSA-N 454.508 3.987 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1 20219483 RDJKREUDFHSTGP-FQEVSTJZSA-N 489.366 3.606 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC(C)C)c2)c(O)c1 20309709 OXMXXRKQBVMVOE-HSZRJFAPSA-N 468.550 3.718 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 33481162 ZMXBZANNMAZIEA-UHFFFAOYSA-N 493.589 3.610 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 102540849 DOJAORMTSPJZJQ-SELCWUDQSA-N 450.476 3.685 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102562703 DLKXHWXSADNOSV-HOGKFDNTSA-N 479.920 3.820 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102665663 KRTVUFKRIXTDLJ-XKACAACRSA-N 491.525 3.583 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCOC)cc1OC 102712065 ZIJKWZPAXUMWGZ-ZHHPLPSFSA-N 469.534 3.869 30 40 JHEB C#CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408567158 QAOCNBWZHMYXKL-BWKHYTDRSA-N 482.334 3.516 30 40 JHEB CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)o1 408582038 LIGMNSIQRWQYRF-UHFFFAOYSA-N 455.565 3.787 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1 409409472 VNDWVTCLPRIKAY-CVKIWWORSA-N 453.498 3.837 30 40 JHEB N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 6148121 XXFJYNBJVWYXLY-WYEFOZCHSA-N 493.375 3.743 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9349911 KBAZZHZSEFLIFJ-QFIPXVFZSA-N 485.533 3.724 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccccc1OC 9467460 UBWFECVQSNYCRX-HNNXBMFYSA-N 472.592 3.875 30 40 JHEB CCNC(=O)C[C@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O 9846413 VMFNMSXNZKIIEX-VGTHCDORSA-N 499.589 3.538 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 12628236 CXNNQAYHCAGRAO-UHFFFAOYSA-N 467.507 3.947 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1OC 13127752 YIHLXYFMSNBTJE-NRFANRHFSA-N 458.942 3.887 30 40 JHEB O=C(O)c1ccccc1/C=N/Nc1nnc(N/N=C/c2ccccc2C(=O)O)c2ccccc12 17418317 VNYKNNRCIZLXTK-BKHCZYBLSA-N 454.446 3.918 30 40 JHEB O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c([nH]c(N3CCOCC3)nc1=O)N2 19820044 ITXWWRBKTIUGOH-JOCHJYFZSA-N 470.529 3.963 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(O)c1 20309626 BWWPLEKPHNABMH-JOCHJYFZSA-N 452.551 3.838 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccc(Cl)c1 20310161 KATBEDDQQOYURJ-OAQYLSRUSA-N 458.942 3.974 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1C 20759809 ONFXXPZGXKZZSE-UHFFFAOYSA-N 475.589 3.689 30 40 JHEB biogenic Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)c1 32505093 BEZKGQYANIRBMX-GAMBYUGMSA-N 468.522 3.858 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101316978 WUQIXAITWIVZDO-GPOLMQBUSA-N 472.632 3.664 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102694538 FELJYNJYZALION-HOGKFDNTSA-N 480.473 3.644 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1C 102926878 ZFAHIWXHNOERDF-PGVNHDJNSA-N 496.951 3.780 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)NC1=S 408901802 COPXIJDGEBTIKQ-MHWRWJLKSA-N 475.339 3.980 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1 409005922 HDUXZMZVEWMSLZ-ZHZULCJRSA-N 495.553 3.798 30 40 JHEB CCOc1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 409210021 JEXZDDXFKGUYSP-KEBDBYFISA-N 455.248 3.913 30 40 JHEB O=C(N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1)c1ccc(CN2CCc3ccccc3C2)cc1 409416065 QAGLVCXOESDMLH-UHFFFAOYSA-N 475.614 3.893 30 40 JHEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O 3646328 VTOLEYBIHRXAHI-OAHLLOKOSA-N 470.312 3.655 30 40 JHEB Brc1cc2c(cc1/C=N/Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2 8856912 CKBFIQQFRWYFOH-YDZHTSKRSA-N 488.390 3.789 30 40 JHEB C=CCN(C(=O)/C=C/c1c(C)nn(C)c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9713015 BKENXEVGYFPRNG-VAWYXSNFSA-N 456.593 3.796 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2)C[C@@H](C)O1 12561221 ITEXILLHVGQCCE-WWXVOHRASA-N 454.592 3.979 30 40 JHEB C[C@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 12640844 PUSMMAOLFODASC-QGZVFWFLSA-N 453.593 3.971 30 40 JHEB COc1ccc2c(CCN3C(=O)[C@](NC(C)=O)(C(F)(F)F)C4=C3CC(C)(C)CC4=O)c[nH]c2c1 13554602 KIXTXWBSQHWJEA-QHCPKHFHSA-N 477.483 3.642 30 40 JHEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(F)c(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2 18200353 QIVRHMLHKLUXGZ-HWPZZCPQSA-N 472.270 3.516 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 35877294 UYYGTRMRLZFQBV-RFVSGWPVSA-N 473.591 3.605 30 40 JHEB N#Cc1cn(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccc(Br)cc2c1=O 78404371 YGMWOLYONVOVOK-LJQANCHMSA-N 494.345 3.771 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(C)(=O)=O)ccc21 100874492 XJXZGRKWYZOKEL-VLGSPTGOSA-N 457.396 3.857 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102368676 ZNHFWJRQCUTAML-IUKMQXEJSA-N 478.589 3.926 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102926920 MBMVEIFQNPHHKQ-CIKQMSCWSA-N 481.545 3.876 30 40 JHEB C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1 223024791 LVLOEBSICPLTGR-UHFFFAOYSA-N 456.640 3.575 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409140240 QDUAXMPXSPWMPR-WOJGMQOQSA-N 473.888 3.974 30 40 JHEB O=C(Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21)Nc1cccc(F)c1 409365308 YIRVRPYQFOUJOW-UHFFFAOYSA-N 455.449 3.717 30 40 JHEB COc1cc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)cc(OC)c1O 585295432 ZEMWMBZSRJHZSY-UHFFFAOYSA-N 460.538 3.898 30 40 JHEB N#Cc1c(NC(=O)COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)sc2c1CCC2 9463302 CZJBEZFIQHBTOR-UNOMPAQXSA-N 486.513 3.535 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2cccc(C#N)c2)c1 9630461 BRJDAHNYMSRDAQ-UHFFFAOYSA-N 464.547 3.833 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@@]12C(=O)N(C)c1ccccc12 10339257 URQHXTQMBDYFNQ-PVPMGCCUSA-N 478.932 3.719 30 40 JHEB COCCCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O 14248825 RFYFPLQMZQHOPZ-SZNDQCEHSA-N 450.992 3.621 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1 20219770 UJCRTUSHGVQQDG-XMMPIXPASA-N 476.577 3.962 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1 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Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1 32506779 SVGKGNMBHCZZHT-SCQYRGFBSA-N 479.421 3.602 30 40 JHEB CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O 33475597 COEWMNZOBTYBKF-UIJPVKIYSA-N 466.382 3.677 30 40 JHEB Cc1ccc(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1 100821821 YEJHAAXJCOITDT-DAFNUICNSA-N 480.567 3.540 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 102540843 DOJAORMTSPJZJQ-GHNGSUTGSA-N 450.476 3.685 30 40 JHEB CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 408564912 GJZXVEPFBDIZHZ-YMVVMYQSSA-N 454.486 3.659 30 40 JHEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)cc1 408591888 VVZCUODHVKMIHG-LKLPFUOSSA-N 457.530 3.658 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 408720096 XKYDXZFPHXPMEC-LQDNNDEMSA-N 458.857 3.998 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O 409051227 BYLALFREJIEFKB-WJDWOHSUSA-N 459.907 3.916 30 40 JHEB N#CCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 409375137 GDCCPQKSLUXYAF-XKZIYDEJSA-N 456.527 3.786 30 40 JHEB COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC 1823791 YWYJXHHOMBEBCW-BRJLIKDPSA-N 456.568 3.786 30 40 JHEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9436599 IRWROCZFVADCMR-NRFANRHFSA-N 453.495 3.522 30 40 JHEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1ccncc1 9516808 JNGXUHVGXOLUQJ-SFHVURJKSA-N 465.583 3.560 30 40 JHEB CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1 9850231 UCNAMCDSNUKDNE-RHNCAKJLSA-N 462.325 3.737 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc12 20219815 AOWLDCPEDDPZJN-OAQYLSRUSA-N 479.489 3.880 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32639157 AKYGKCPWGPVORC-PKBLUPHSSA-N 452.960 3.713 30 40 JHEB O=C1C(Br)=C/C(=N\S(=O)(=O)c2ccccc2)C(Br)=C1Br 101051891 ZXTAOICTHJDMGZ-CXUHLZMHSA-N 483.963 3.679 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 102868601 WGIRUAWNSTUXRN-AYWGPLOBSA-N 450.535 3.721 30 40 JHEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCCN(C)C 102873460 CHHKFEPQYLQUPA-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB C#CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 409077096 DEPYVJJYGCJWAK-GDNBJRDFSA-N 459.239 3.656 30 40 JHEB COC(=O)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409288531 HNUVGDXRZHVHOA-UHFFFAOYSA-N 472.339 3.891 30 40 JHEB Ic1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 8872799 SCBJSDVLQZBVLD-PXLXIMEGSA-N 491.381 3.903 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556968 NYYUSSQQJNKMNI-PPHZAIPVSA-N 460.530 3.663 30 40 JHEB COc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1OC 12407451 YAACFUKSVMMFCX-UHFFFAOYSA-N 455.540 3.688 30 40 JHEB N#Cc1c(-c2cc(Br)c3c(c2)OCCO3)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 13576787 LVPURRZOCSFLBX-UHFFFAOYSA-N 478.302 3.992 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2OC)cc(OC)c1OC 18198152 KLTOLVBKJJVGJH-QKFKETGDSA-N 492.532 3.737 30 40 JHEB O=S1(=O)CC[C@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1 26965036 SWVYDZNPTNZZNR-YPKZHZFPSA-N 491.354 3.750 30 40 JHEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(I)c1O 33422765 MJZLVZIYTHJQQS-ZROIWOOFSA-N 452.273 3.897 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 102736828 DDAYTTLNSFGJJN-MRJHHRETSA-N 453.445 3.682 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 102892408 ZFHQZTNZJMQEKR-HOGKFDNTSA-N 455.507 3.646 30 40 JHEB CCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@]12O 257198710 GUUQBVHAKHDDDB-FGEQGNKYSA-N 459.627 3.569 30 40 JHEB Cc1cc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)o2)c([N+](=O)[O-])cc1C 408720640 AXQLPEXZNYSLMD-GATIEOLUSA-N 488.439 3.970 30 40 JHEB CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2C)cc1 409016084 SEVFSTGZFDONCC-ZMIAARLRSA-N 484.530 3.958 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409357253 IEBQFAXGVDEURM-UHFFFAOYSA-N 481.578 3.532 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl 9046761 DPKURRHPQMAQRO-QFIPXVFZSA-N 488.943 3.788 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 9312741 IDYNJJQQVJXZNH-NRFANRHFSA-N 450.447 3.879 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)c2ccccc21 10339252 NCLWEJQKZZTROO-XDBZFTIUSA-N 472.541 3.845 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c(C)c1 17146121 WVJAKJOGQSPACY-QHCPKHFHSA-N 468.550 3.551 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 20065452 OTHABKUONCKLIY-DEOSSOPVSA-N 464.562 3.729 30 40 JHEB O=C(/N=C/NOCc1ccccc1)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 20365856 QTZQJXFFINFZJK-CQSZACIVSA-N 455.824 3.587 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)n2)n[nH]c1=S 23041933 NGQFMVFCTIKEBR-AWEZNQCLSA-N 454.581 3.704 30 40 JHEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1 25212661 XFKJRCLTPDTXOH-UHFFFAOYSA-N 468.602 3.884 30 40 JHEB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCCCCC2)C1 35190962 QBLQWXRGJZANNC-SFHVURJKSA-N 493.630 3.986 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S 102681968 IPICNEACZIZBBF-CDVYCHGGSA-N 454.621 3.872 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 102726351 BJNUGLDWAMWZBX-NHFXJNLRSA-N 477.344 3.748 30 40 JHEB C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409325250 YFFFZBSVBALCEZ-UHFFFAOYSA-N 469.295 3.914 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1CC 409342775 HJPUVMSRIWAAAQ-UHFFFAOYSA-N 465.579 3.696 30 40 JHEB COc1cc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)o2)cc(OC)c1OC 3224083 XTAYOURGISXPKL-UHFFFAOYSA-N 454.508 3.801 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 9008924 ONXATOOHNFIRFK-HOGKFDNTSA-N 463.534 3.990 30 40 JHEB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1 9461794 GDAVVQAXAOWQRU-UHFFFAOYSA-N 497.598 3.864 30 40 JHEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3cccnc3)C2=O)cc1 9666207 UBFMIWOVYRQJAS-YYKYCJCRSA-N 466.501 3.744 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32507273 GLMWWCSWPCCPPF-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccccc4C#N)nc3)CC2=O)cc1OC 32915382 BGSFXGFXJBLBMF-QGZVFWFLSA-N 458.474 3.754 30 40 JHEB COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc34)CC2)c1 44167484 NDHRKWCEGSNRCA-UHFFFAOYSA-N 460.534 3.665 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100975375 WPRJSAFCHZZTSM-OLRQPGBRSA-N 465.984 3.686 30 40 JHEB Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101312940 BWWZSMMKNUBOQI-YMYHBSLRSA-N 464.996 3.637 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102537613 YEYQNJBYFBZICC-AYWGPLOBSA-N 461.518 3.802 30 40 JHEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 408872074 KBBWQKRPKMOMPO-MFOYZWKCSA-N 476.352 3.522 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1 4764248 UEPFSLPRCHOJRL-LMIFWLCCSA-N 483.561 3.803 30 40 JHEB CCCCN(CCCC)C(=O)CN1CCN(c2nc(CC)c3c(c2C#N)CC(C)(C)OC3)CC1 9577332 TTZICOJFZWWRCA-UHFFFAOYSA-N 469.674 3.918 30 40 JHEB CCOC(=O)/C(=N/Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccccc1 11612128 HXIRHKDTQPJNRS-XQNSMLJCSA-N 460.508 3.624 30 40 JHEB CC[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccccc1 13136112 KNEUUKGZSWDQHY-OAQYLSRUSA-N 471.579 3.613 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC 19938497 NNHVTZQDNHLSSE-UPCLLVRISA-N 480.561 3.557 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 20569582 INBQNYDSBYCKSP-ZGFCVWDJSA-N 483.561 3.890 30 40 JHEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1OC 21799737 MDEXQSOAWPROSN-CSKARUKUSA-N 462.481 3.835 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C 24080667 VWNYYAVDLGJXJQ-QHCPKHFHSA-N 452.551 3.932 30 40 JHEB CC(C)C[C@H](NC(=O)OC(C)(C)C)/C(N)=N/OCC(=O)Nc1ccc(OC(F)(F)F)cc1 40158262 KIVNIHIYCOBYCV-HNNXBMFYSA-N 462.469 3.752 30 40 JHEB COCCC/N=C(\O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 57054050 CWBDUBBIAAMUBW-NRFANRHFSA-N 458.566 3.552 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975095 ITXGYXHHAPJMPD-QAYQYMSWSA-N 477.995 3.852 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)OCCCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 9088683 HKZQNJRYLXAYTE-SANMLTNESA-N 450.535 3.644 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4)C3=O)c2C#N)C1 12973994 QTSOABFVRBLYAV-AMXDTQDGSA-N 456.955 3.804 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)o1 20219362 WANXIDXACKSPPL-OAQYLSRUSA-N 471.554 3.630 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 34851633 BFEQFESJHCHEFN-UHFFFAOYSA-N 498.540 3.523 30 40 JHEB Cc1ccc(N2NC(=O)/C(=C/c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1Cl 100164800 FWDXOWQXTWCOMM-YBEGLDIGSA-N 457.877 3.796 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cccc(OCC)c21 100909619 MJBLEFQZKULHFD-VHXPQNKSSA-N 471.604 3.813 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O 102884601 QJCOCSNBMVTLPN-XIGQLOAZSA-N 475.251 3.679 30 40 JHEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCC(=O)O 408931604 NUUSQZSJSDASLH-YDZHTSKRSA-N 463.328 3.898 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 409005549 FSCDKQGLXHOFAV-UYRXBGFRSA-N 453.516 3.874 30 40 JHEB CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S 2253320 KVJCSAGEAQNWOW-ATVHPVEESA-N 462.666 3.510 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C 9370460 UBOKQIZLCFWUPQ-SFHVURJKSA-N 479.514 3.733 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]cn1)[C@H]2c1ccco1 10342262 RFBCFDZGSCQTOE-VWLOTQADSA-N 459.550 3.978 30 40 JHEB COc1cc(/C=N/Nc2ccc(Br)cc2)cc(I)c1OCCO 13914007 QXUYDTXEDVEHSI-VXLYETTFSA-N 491.123 3.879 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20263222 VHGIFZIMKCAMAC-QFIPXVFZSA-N 456.539 3.915 30 40 JHEB CCOC(=O)Cc1csc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1 27024018 DBYGZGVWEWBTSH-FQEVSTJZSA-N 493.497 3.940 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1 32505146 HQZKQQHAUAXYIF-OLRZEJHZSA-N 485.414 3.846 30 40 JHEB CN1/C(=C\C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)C(C)(C)c2ccccc21 32666268 CQBSMPJWGFOHGW-RFAVJAEMSA-N 469.488 3.936 30 40 JHEB CC/N=C1/S[C@@H](C(=O)Nc2ccccc2F)CC(=O)N1CCc1ccc(OC)c(OC)c1 100107537 VIOTWEPYXITBFD-XMVGPFMNSA-N 459.543 3.734 30 40 JHEB O=S(=O)(/N=C(/c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 101229356 UPPPGGMPSNCEET-RFBIWTDZSA-N 481.549 3.508 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(I)cc1 102926545 ZFSDYZAWQWWIBB-GHNGSUTGSA-N 477.298 3.749 30 40 JHEB Cc1cc(C)cc(OCC(=O)N2C[C@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)c1 103027020 JXCUYSZVYACHMN-AWZKZOKMSA-N 461.609 3.584 30 40 JHEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218221776 KVKZDUQWTVJQAW-BBTUJRGHSA-N 480.380 3.851 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(C(=O)O)ccc3O)C[C@H]1C)C2=O 604405252 YBTJDZDRJYCDCR-WYVULQQZSA-N 473.865 3.680 30 40 JHEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1 9018941 MILNYBVKSNWIDQ-OAQYLSRUSA-N 485.378 3.668 30 40 JHEB COc1ccccc1[C@@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCCN1CCOCC1 9177736 NPXPOZZPCMPXEN-SBXHHDGASA-N 476.529 3.585 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 9375274 BGEDOKAFIZKVFV-HXUWFJFHSA-N 495.557 3.959 30 40 JHEB COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=O 9846286 APKUKTDMZDGDFP-MKMXVRELSA-N 453.495 3.773 30 40 JHEB Cc1cc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)ccc1Br 11346167 AUWWGBICACTYCB-RMKNXTFCSA-N 477.277 3.596 30 40 JHEB Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N 13713938 ZTLZLRPAEFHMQJ-PDGQHHTCSA-N 474.677 3.653 30 40 JHEB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 67898903 UVPNICDCFFGMHS-AYLLWXMXSA-N 495.664 3.753 30 40 JHEB biogenic,in-vitro CCCOc1ccc(N2/C(=N\C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCCC 100937246 BENMSCMVRRTJDL-AQJJMAKXSA-N 454.614 3.666 30 40 JHEB C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409103253 VNNDDXFOPKTKOQ-LDADJPATSA-N 470.323 3.854 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409342131 ABWFGHBSXPPGMP-LJQANCHMSA-N 463.607 3.715 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Cl)c1 1531276661 MVRODJDHXIUKNK-YSURURNPSA-N 477.746 3.511 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H]2CCOC2=O)c1 3498031 VEUWXTBDPVJPKV-GOSISDBHSA-N 470.330 3.847 30 40 JHEB FC(F)(F)COc1nc(N/N=C/c2cccnc2)nc(N2CCCC[C@@H]2c2ccccn2)n1 8846703 GGQLMDHQIAWYSG-JAGRMCENSA-N 458.448 3.780 30 40 JHEB COCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222219 AZFAPZOKWQLRPN-DBBKAJAMSA-N 487.947 3.660 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C 19928714 QVHDIYOZVFLCGS-DEOSSOPVSA-N 482.577 3.941 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20150217 BWDJMNKYICJCNT-XMMPIXPASA-N 476.529 3.742 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 33834287 KKKZJFPTHVGLFC-HNKPZJSLSA-N 485.577 3.667 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102505582 BJKPWGWSYJCALY-NXLSWJSLSA-N 458.562 3.863 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102771151 ZVUYFBHLURVUES-ONDFOOFZSA-N 486.572 3.785 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1 102892897 PGMBKXCCKAWTLP-NXLSWJSLSA-N 481.545 3.951 30 40 JHEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)sc2c1CCCC2 408529374 CTRNQKSAFRMSMF-OAHLLOKOSA-N 453.520 3.714 30 40 JHEB COc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl 408741945 OJGILMPVPPOEMN-FCQRQVBFSA-N 466.744 3.878 30 40 JHEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409290389 LOVOVENAVBIKJK-UHFFFAOYSA-N 474.561 3.928 30 40 JHEB CCOC(=O)c1sc2nc(C)n(/N=C/c3ccc(OC(=O)c4cccnc4)cc3)c(=O)c2c1C 1465379 GVPONYHGBVHGHZ-RPPGKUMJSA-N 476.514 3.748 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 2193727 YMQZCMOCPKJJAC-MZJWZYIUSA-N 456.506 3.508 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C 8862003 JHBSQUCSLNXKPY-SFHVURJKSA-N 480.498 3.735 30 40 JHEB C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 9632461 JCNVOHAKLLIISY-CEGCDYRFSA-N 468.000 3.621 30 40 JHEB C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1 13810640 QXPNXQDMDAUDLO-CGUHQZMUSA-N 477.589 3.945 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 20175546 RJGYGRAMFSJMLH-OWOPXTPDSA-N 477.941 3.620 30 40 JHEB CCCc1nnc(NC(=O)[C@@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)s1 20595920 FNEZEZJZUAKKMC-MRXNPFEDSA-N 483.623 3.688 30 40 JHEB N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 32095765 ALMAPBNTAWPSNF-RUZDIDTESA-N 467.529 3.961 30 40 JHEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cccc([N+](=O)[O-])c3O)n2)cc1 36026042 UKNRGOBWRJHVPE-WYMPLXKRSA-N 476.453 3.889 30 40 JHEB C=C1C[C@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C 72320636 JFYYCQXZVIOBKU-GRZOCWIHSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21 100393473 JLNZNZMKGBPMOQ-ZJOUEHCJSA-N 469.884 3.518 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC 408801430 SXSDRJYFXNROIV-LDADJPATSA-N 468.893 3.816 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 408982475 HEXVJFIKWHHQRE-BOPFTXTBSA-N 483.318 3.699 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1O 409191103 SHTOTFPELMWKFZ-DEDYPNTBSA-N 494.544 3.979 30 40 JHEB Cc1ccc(CN2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1C#N 1549175164 YQOWAOXAEZQMLV-RUZDIDTESA-N 458.606 3.938 30 40 JHEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 714661 NEZHPNOAUMOHGD-NRFANRHFSA-N 463.490 3.948 30 40 JHEB CC(=O)Nc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1 3646494 LDWFHPSVMLEEEO-JOCHJYFZSA-N 490.519 3.708 30 40 JHEB CC(=O)C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccc(F)cc1 6079557 CQGIBKWKFYKSHS-GOSISDBHSA-N 473.507 3.572 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1 8858519 CLNSKUVWZZMSON-RUZDIDTESA-N 494.588 3.785 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 9009530 YXICPUSVEPELOK-SANMLTNESA-N 499.567 3.571 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2CCc2ccccc2)c1 9492435 UIFVWSJGVXYPAV-UHFFFAOYSA-N 455.609 3.834 30 40 JHEB C/N=C1\S[C@@H](CC(=O)NCc2ccccc2)C(=O)N1/N=C/c1cc(Br)ccc1F 16044765 QXASPRHQWHDWRD-SWXZBOQXSA-N 477.359 3.558 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20231594 BAPFLDZDDKGATI-HSZRJFAPSA-N 450.535 3.790 30 40 JHEB CCOc1c(Cl)cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC 31778785 AIDGKHPRVBKUKA-UHFFFAOYSA-N 471.920 3.889 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33795051 XZUYUAYPLYVRPR-INIZCTEOSA-N 481.578 3.703 30 40 JHEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1 89914074 FJUNKZLICHFRTB-UHFFFAOYSA-N 488.610 3.822 30 40 JHEB CCCCCCCCCn1c(N/N=C(/C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 100167752 ATWVIEHMKFNQNK-QQXSKIMKSA-N 469.546 3.918 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319109 XQCIHKIDXMLYQT-WNJSPFFUSA-N 457.621 3.756 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 102535221 MOHRPBQYKXBRSS-ZHHPLPSFSA-N 461.518 3.721 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc(Br)c2)cc1 102798897 CIMJAHPJDYFBNK-WOOAAIBNSA-N 460.324 3.916 30 40 JHEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408774415 WFZXFUHMCUSDQT-RNHBDSLOSA-N 478.545 3.502 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1Cl 408914365 XSEGADXKDDNJKB-GZTJUZNOSA-N 456.951 3.913 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9046769 NBPDXYMFJVTGDE-NXLSWJSLSA-N 464.562 3.538 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9066999 WOJXOLCENQIKCD-MRJHHRETSA-N 458.942 3.731 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C 9375203 DNRRRLYTTCUHQA-JOCHJYFZSA-N 475.501 3.600 30 40 JHEB Cc1cc(=O)c(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1 12998134 PYEHORWGRUKEKW-NRFANRHFSA-N 499.468 3.722 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c([nH]c3ccccc32)c1=O 17306716 JXMOFSMMEJHYRG-UHFFFAOYSA-N 462.531 3.971 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 20289584 OWIUBTFKRSXLCD-HSZRJFAPSA-N 468.525 3.907 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 22749431 MKSDYYPRARAJIT-SANMLTNESA-N 452.558 3.764 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 59139952 DXNFNQFSJFFEIR-UHFFFAOYSA-N 481.530 3.510 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1F 72191816 FISYVSCAIXGNMG-CYBMUJFWSA-N 474.587 3.898 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC 102925577 UOLRVXQENMHWII-BQHDEFSVSA-N 457.910 3.958 30 40 JHEB NC(=O)c1cc(-c2cs/c(=N/C3CC3)n2/N=C/c2ccccc2Br)ccc1O 102960984 UHBPCFAVKKYKCD-QFZFXUDTSA-N 457.353 3.729 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@@H]2C)n1 225925084 UBLSPTCKFCVLCO-IBGZPJMESA-N 451.644 3.654 30 40 JHEB COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409290079 JXZZXACPIWCVAX-UHFFFAOYSA-N 464.478 3.786 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c(OC)c1 409304611 LTQLDQPDPQYIQT-UHFFFAOYSA-N 494.729 3.729 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1C 409332582 QLKNONJFZFHZGS-HNNXBMFYSA-N 456.597 3.759 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl 409404871 FEVLXQUELQKEFT-LATRNWQMSA-N 481.892 3.977 30 40 JHEB COc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)cc1 1356565 LOSAFISOGHRLOH-UHFFFAOYSA-N 450.564 3.633 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1 9301996 HDTTYAXMDKSGRE-JBCNATCCSA-N 458.942 3.731 30 40 JHEB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc12 9335251 FLBDNGARVNFLAH-UHFFFAOYSA-N 461.459 3.971 30 40 JHEB Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC(=O)CC3=CC=CCC3)cc1)C1=C(N2)c2ccccc2C1=O 9849971 IKTARLRFPVMYFA-QFIPXVFZSA-N 493.519 3.811 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ncnn32)c(OC)c1OC 10035382 MKRXKXXUJNWMCC-LHSJRXKWSA-N 450.470 3.859 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 15934784 WRZXBIKAFQCUNV-BXKMTCNYSA-N 473.529 3.884 30 40 JHEB COc1ccc(S(=O)(=O)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1 20151362 HAUAHHFNJGLCJK-UHFFFAOYSA-N 450.564 3.633 30 40 JHEB Cc1nc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c(C#N)c(C)c1C 22718231 FOGHYOFNEVFYRS-UHFFFAOYSA-N 468.604 3.908 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506330 YJWSOJIPHMNTLA-GAMBYUGMSA-N 484.521 3.558 30 40 JHEB C#CCOc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 107604126 ITQAFWNSIFGPFT-NVNXTCNLSA-N 493.697 3.587 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1 225924921 XUBYLMUJTYVMOU-LJQANCHMSA-N 451.644 3.512 30 40 JHEB COc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Br 408753048 HHNMJGRMBIAIPA-GIJQJNRQSA-N 462.163 3.841 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2106874 WONPPVHNQVJAGF-YWFITGJYSA-N 454.935 3.519 30 40 JHEB CCCCCCCC[n+]1cccc(C(=O)N2c3c(O)nc(NC(=O)C(C)C)nc3NC[C@@H]2C)c1 8685736 XDCGXAVOQJDMLI-SFHVURJKSA-O 469.610 3.886 30 40 JHEB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 9452981 UZDVVDSFPBCTMB-UHFFFAOYSA-N 469.563 3.589 30 40 JHEB COc1ccccc1NC(=O)/C(=N/Nc1cccc(S(=O)(=O)Nc2ccccc2OC)c1)C(C)=O 9715188 IOCICNZUTCNBCE-SLEBQGDGSA-N 496.545 3.500 30 40 JHEB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)c2C)cc1 9779059 XBHFWGPVYCZQQT-NDEPHWFRSA-N 484.556 3.878 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)cc3OC)C(=O)N2CC)cc1 13843772 OBEOJCBMKISVHV-JDJFWADASA-N 460.577 3.947 30 40 JHEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 16136751 VBCDHDNBLXTHCS-FQIOEHTJSA-N 475.368 3.798 30 40 JHEB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC1(C#N)CCCCC1 22716826 NHEZVMSIAKOIPL-HNNXBMFYSA-N 452.477 3.591 30 40 JHEB N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 408775539 UHWUHJLZURBEJD-NTEUORMPSA-N 460.671 3.671 30 40 JHEB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCc3ccc(C#N)cc3)cc1)CC(=O)N2 524734211 ITCXZNPEUCSQEM-FQEVSTJZSA-N 476.500 3.772 30 40 JHEB CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)NC1=O 6271524 YSAXNMWEDKCWGO-MBTVCVBTSA-N 482.381 3.548 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1 8416270 MTWPHPVDSRXNOV-GKVQRAMASA-N 490.556 3.804 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 9158207 LLFAVFDZIYPLAH-SANMLTNESA-N 499.567 3.571 30 40 JHEB COCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222979 WGFFAIIPADLZBQ-VFCFBJKWSA-N 482.327 3.524 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n(Cc2ccco2)c1C 16330109 OWZPOYBHQBSRPR-SFHVURJKSA-N 484.553 3.747 30 40 JHEB C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 29642894 NCOMDQKUHFVNOC-NRFANRHFSA-N 496.658 3.706 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1 32504989 GMZSQHNPLZZFMW-SCQYRGFBSA-N 479.421 3.602 30 40 JHEB CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cc2)[C@H](C(=O)OCc2ccc(C#N)cc2)C1 79439164 MRRJWAYCIZRLDT-QHCPKHFHSA-N 460.534 3.595 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 85945451 JFADHMBEUJJOCO-QHCPKHFHSA-N 461.518 3.959 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102503064 CLDARSSUHQVCHA-YDJIHCHBSA-N 473.913 3.630 30 40 JHEB CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)cc1 409207256 UVTKVIOWKYRCMU-OQFOIZHKSA-N 466.837 3.933 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409404849 MQMFWHSIZIQDTB-BSWISCRUSA-N 493.947 3.816 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 1531201936 GTSXPDXDZDEJCU-AFPJDJCSSA-N 473.283 3.976 30 40 JHEB CC1=C(C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 989362 DGMSCRDOTRSYPP-MUUNZHRXSA-N 466.493 3.977 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 8826989 UVBNKKZCCRWTLE-QFIPXVFZSA-N 494.979 3.515 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1[C@@H]1COc2ccccc2O1 9379150 GISHUPLEPSYREH-QFIPXVFZSA-N 495.580 3.557 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)n(Cc2ccco2)c1C 9467640 WUXYXZCXJMQJPC-UHFFFAOYSA-N 491.504 3.922 30 40 JHEB C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2Cl)N(CC)CC)c1 12765408 QLQYDLLBGCFTHJ-NRFANRHFSA-N 450.004 3.617 30 40 JHEB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@H](C#N)c2cccs2)CC1 12810898 QCHRQKZWXNITNG-BUQCLQDBSA-N 468.667 3.814 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3nc4ccccc4s3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 15230931 RHZYSYFAGLESBO-JOCHJYFZSA-N 477.586 3.905 30 40 JHEB C=C1[C@@H](O)[C@H]2/C=C/C[C@@H](C)C[C@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 43261075 NAEWXXDGBKTIMN-VKCPNIPRSA-N 493.644 3.738 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102482786 WJTFCYVUWBBCCP-MOBKVPTQSA-N 467.522 3.675 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)c1 102929924 GWLKDHQUYRNIFK-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1C 226080833 ZHPGBWDRTNTWQY-UHFFFAOYSA-N 453.564 3.598 30 40 JHEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409082859 JTUBZTPNYLJBJX-DEDYPNTBSA-N 486.571 3.606 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1 409325311 XWHNQIUADWRJMQ-UHFFFAOYSA-N 472.339 3.936 30 40 JHEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 8818486 BFAKIWVXLJOSEH-CVKSISIWSA-N 457.515 3.890 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1C 8951683 LLMLZDBJNGQYRS-HVXMNXMMSA-N 457.580 3.719 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 9046017 WHFHTAYBCCACGB-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 9242519 IQEOYILOQWHDRH-MOBKVPTQSA-N 470.953 3.875 30 40 JHEB COC(=O)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)cc1 13811113 NVHGXBSEYDXJRG-WKULSOCRSA-N 474.480 3.952 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 20442957 MNZOMOOHWZVLOP-MUUNZHRXSA-N 487.556 3.874 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 20569556 LHBZELCOCGQSJR-LPLGYCIKSA-N 468.506 3.694 30 40 JHEB C[C@@H]1C[C@@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 61868509 KSUCAOVDWMLSGP-HUUCEWRRSA-N 458.967 3.887 30 40 JHEB CC(C)(C)OC(=O)N1CCN(Cc2ccccc2C#N)[C@H](C(=O)OCc2ccccc2C#N)C1 85340195 QWEBAOMHVVQFND-QHCPKHFHSA-N 460.534 3.595 30 40 JHEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1 102205898 HWQPORFDKOBFGZ-QLYXXIJNSA-N 462.483 3.764 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102547308 UVXUQOCGJHAAEE-JBCNATCCSA-N 454.479 3.840 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCCOC(C)C 169948407 YFWNZPHICBIVKY-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I 409220667 DAUPWCJYESYOAA-RVDMUPIBSA-N 459.305 3.929 30 40 JHEB COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1 3219798 NAIIVCQZTNBPRH-UHFFFAOYSA-N 464.482 3.857 30 40 JHEB COc1cc(Br)c(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 12735761 DJRMLKTXGSUOCD-JXMROGBWSA-N 454.342 3.613 30 40 JHEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1CCNC1=O 12762620 SDVUEXYHOBYDAV-KRWDZBQOSA-N 463.563 3.743 30 40 JHEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc(OC)c1OC 17113586 XDBRGIVDWIHGMT-QGZVFWFLSA-N 457.552 3.861 30 40 JHEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3nc(N)nn32)cc1 18198984 DZANNHDMSMNZPV-MWTRTKDXSA-N 461.522 3.692 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 20232073 VVIRKHRILKEQNU-VWLOTQADSA-N 476.573 3.860 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20289137 SDKPIJSBDGDILH-XMMPIXPASA-N 480.561 3.777 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C 32508550 WXXBJOWWRMGIQY-SFEJASTKSA-N 451.658 3.879 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(C)c1 101164248 RJKRUHDKFYVWQW-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)o1 102374257 SMRNYCUZCLOWLY-ZHHPLPSFSA-N 468.550 3.519 30 40 JHEB O=C1C(=O)N(CCCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102574877 ZTSIHIKZMOJRTH-GROYHEBESA-N 450.716 3.907 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102894011 UBQNIMMYDUYYHD-ZHHPLPSFSA-N 467.562 3.813 30 40 JHEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O 408834408 ZDPXNKGVRJJKMT-HZHRSRAPSA-N 499.523 3.720 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OCC)c2)C(=O)NC1=S 408902156 KZJVUEMRHFQKER-ZMTLZGASSA-N 467.385 3.838 30 40 JHEB CCOc1ccccc1/N=C\c1cc(I)c(OCC(=O)O)c(OC)c1 408904060 DAXVIZKFCMNPHZ-JMIUGGIZSA-N 455.248 3.913 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C 9008044 BEEIJSFRMRZGFQ-HXUWFJFHSA-N 473.957 3.602 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)[nH]2)n(C[C@@H]2CCCO2)c1C 9257480 XKQVSVNZBMCLMW-HNNXBMFYSA-N 454.531 3.811 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9359594 HORCLTGDLQTLCR-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12 11617329 ZUASSITWBNOFCV-UHFFFAOYSA-N 483.575 3.765 30 40 JHEB CCc1nc(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c(C#N)c2c1CCCC2 12249733 SVYDTYLPIRKBAS-UHFFFAOYSA-N 467.547 3.698 30 40 JHEB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1cccc(C#Cc2cccs2)c1 14250343 IMRODYQWNPOTGC-UHFFFAOYSA-N 486.380 3.939 30 40 JHEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14407931 KDMMCYDTYCACFQ-SVRLOUJDSA-N 477.476 3.833 30 40 JHEB Cc1ccc(C)c(C(=O)C[C@H]2S/C(=N/N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)c1 16779539 XTBNKKVBFBZNLK-OCLJWFPGSA-N 456.549 3.739 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32634313 NDWUBJHKFWOHDH-YGEWYJIPSA-N 471.387 3.674 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 32635148 PYIFBCLVYOFHIU-SCQYRGFBSA-N 479.421 3.683 30 40 JHEB O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc3nonc3nc1Nc1ccc(Br)cc1)OCO2 33654053 KEUBQZDQKAYNCH-SCDVKCJHSA-N 499.241 3.602 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 35898331 YKUNGWPTQJSVOV-RWEYRTKBSA-N 456.495 3.550 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1 101316559 JPTULRFMTFGEGI-QPBJCBRQSA-N 458.605 3.663 30 40 JHEB C=CCN(c1cccc(NC(=O)c2ccc(C)cc2I)c1)S(C)(=O)=O 225027541 WJBPEPGFXXECPZ-UHFFFAOYSA-N 470.332 3.804 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/C[C@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1 226457707 STWHQTXQXTWHIW-OAFWAOEGSA-N 470.595 3.982 30 40 JHEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)cc1 408782360 HHHJHMKAAYQSGI-RIYZIHGNSA-N 474.698 3.980 30 40 JHEB C=CCc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O 409212751 QOLPQXWXEJZYSV-UQQQWYQISA-N 451.575 3.741 30 40 JHEB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409347809 QZAIOQBWKGLCHC-UHFFFAOYSA-N 498.609 3.910 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 409360634 BKWLDVUBEMLIKR-UHFFFAOYSA-N 493.589 3.692 30 40 JHEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 9222566 OYAGWMOUMIBEKH-OZXSUGGESA-N 472.932 3.884 30 40 JHEB C=CC/N=C1/S[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1/N=C/c1cccs1 9540269 PBHHDROLQCJXLK-WNDRWXJESA-N 473.536 3.514 30 40 JHEB Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1 13806836 LADIRNFJKHLZQT-AATFJMSOSA-N 496.548 3.566 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20230948 XCKHJLFOGDIYTO-JOCHJYFZSA-N 456.514 3.763 30 40 JHEB N#Cc1c(NC(=O)CCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)sc2c1CCCCC2 22799900 SNFURNZGOGCZCN-UHFFFAOYSA-N 483.613 3.613 30 40 JHEB C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C 31166191 WFMPZQDIRPRCNA-PNWNLVJFSA-N 460.567 3.945 30 40 JHEB biogenic,in-vitro Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)c1 32507487 SGUJTFPLRXFDMJ-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 33915708 MHGHODSKINAPLF-UFFVCSGVSA-N 467.345 3.763 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101313210 PAJFAYXEYLFNMF-PVHMMBIOSA-N 459.431 3.713 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C 102534580 YXUCJMGWYXTQHU-IAMBOQNYSA-N 477.492 3.964 30 40 JHEB C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 104019571 OBYKBTUDJOZZBB-TUXOLSEKSA-N 462.505 3.933 30 40 JHEB CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=CC[C@H](C)C1=O 958317953 XNIXILZHFOBLTQ-PBLJHIHSSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccoc1C 3386038 DQXODOAREURTPN-UHFFFAOYSA-N 487.607 3.548 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 4763504 LHBZELCOCGQSJR-WHIIXXIBSA-N 468.506 3.694 30 40 JHEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9239826 INQUHHWSODULMG-MRJHHRETSA-N 485.378 3.997 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 9244175 YGKMJSFQFIYMSF-QHCPKHFHSA-N 468.550 3.720 30 40 JHEB O=C1/C(=N\S(=O)(=O)c2ccc(Br)cc2)C(N2CCCC2)=C(O)c2ccccc21 9310202 GNWOWUDCSNBCHL-XLNRJJMWSA-N 461.337 3.798 30 40 JHEB COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1S(=O)(=O)Nc1ccc(C)cc1 9468787 QXXPJWIIGCXNNQ-UHFFFAOYSA-N 485.543 3.533 30 40 JHEB CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 9613557 CMGCPUHVHHMLDM-HYARGMPZSA-N 454.512 3.633 30 40 JHEB C=CCOc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCO2 12793600 UWNMQHUDDOJRHF-UHFFFAOYSA-N 470.481 3.810 30 40 JHEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccccc1I 408591516 UNQBPZNASGBCGY-XRNNDPROSA-N 485.325 3.840 30 40 JHEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)[C@H]1C=C[C@H]2CC1 408727479 ZNKJIOSOCXYXFO-HOLGKTTISA-N 462.418 3.826 30 40 JHEB COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccccc1 409240914 MDLMYVNIXHMWTH-GJRRLRDHSA-N 456.520 3.798 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1 409291956 DZTJTDHNSSMPPG-UHFFFAOYSA-N 458.312 3.802 30 40 JHEB O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccc(Cl)cc1 409408216 JJYFGNBZQZVPFW-KODHJQJWSA-N 465.849 3.608 30 40 JHEB CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(N)=O 1775964128 SXXGKYHZSMYCJR-HTLRXBQOSA-N 474.985 3.850 30 40 JHEB biogenic,in-vitro COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1Oc1nc(Cl)ncc1F 1825295 OZPHNTWVJIBQKD-AUEPDCJTSA-N 450.879 3.691 30 40 JHEB Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1 8954941 JTXKHDHVKXZCIO-NMQZXRHPSA-N 465.394 3.673 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C 9160163 LVVUUKPTMCCADF-JOCHJYFZSA-N 476.533 3.673 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9244327 XALQQUDEOIVMKF-QHCPKHFHSA-N 498.576 3.641 30 40 JHEB CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(C#CC(C)(C)O)s2)s1 12364906 YSISRYIFTPOHKR-WOJBJXKFSA-N 498.670 3.525 30 40 JHEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCN(c2ccccc2)CC1 12421074 UFXLWLZGYXQPRV-UHFFFAOYSA-N 477.590 3.714 30 40 JHEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)cc2)C1 12421264 KXVLPOVRYKJKTJ-HXUWFJFHSA-N 491.617 3.960 30 40 JHEB COc1cc(C(=O)NCCCCCc2n[nH]c(N)c2C#N)cc(OC)c1OCc1ccccc1 12580380 XVTOJPBCRAZHQY-UHFFFAOYSA-N 463.538 3.603 30 40 JHEB C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12634788 YFXNSCCZGFELPK-RYUDHWBXSA-N 489.566 3.827 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1C 13807415 LLMLZDBJNGQYRS-BSKLEVBYSA-N 457.580 3.719 30 40 JHEB C#CCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc1OC 13915366 CQJYVEIRGOMVDB-INIZCTEOSA-N 467.385 3.604 30 40 JHEB Cc1ccc2nc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c(C#N)cc2c1 20143599 LVMUTXAHCGUDNG-UHFFFAOYSA-N 460.481 3.945 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20443821 AMLUTDJTJZQFHD-MWTRTKDXSA-N 450.535 3.549 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1 32507357 ZPTBNCANMLHESK-QVYPKILJSA-N 485.414 3.846 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 2179207 BONWLTKIJGTFNW-UHFFFAOYSA-N 489.903 3.679 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1 2414814 XDIAUUACKBFQAE-MZJWZYIUSA-N 456.531 3.894 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8904385 BGDUFYGNDSWABZ-MOBKVPTQSA-N 470.591 3.681 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9223172 IBRPNIYAJDGKAL-FQEVSTJZSA-N 463.515 3.963 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccc(OC)c1 9270655 SLDSJXAEVHOVIE-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB C=C(C)CSc1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)s1 9386864 DAUBBTUWIHCYRO-CYBMUJFWSA-N 472.683 3.884 30 40 JHEB COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 9560087 DAQXYBUOSPNISM-RDTXWAMCSA-N 467.518 3.734 30 40 JHEB CO[C@H](/C=C/CC/C=C/C(=O)O)[C@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1 31167539 SLGMSTJSVRGVPB-DRVDDPORSA-N 489.609 3.660 30 40 JHEB biogenic,in-vitro CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301451 YADTXILTBIDZGA-LYZDYTFKSA-N 471.648 3.685 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1 102504814 RXUFSCGWJASRTA-ZZIWUOEGSA-N 476.577 3.805 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC#N 408786389 JFBNVMJTEFRNHN-KGENOOAVSA-N 459.502 3.999 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)cc1 409292942 IWZOQTFEDZJEGT-CYBMUJFWSA-N 458.312 3.544 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] 409315361 VDOMJMUGFNCUHK-UHFFFAOYSA-N 475.299 3.919 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 9242353 OLWHDLHBKMAZCY-AYWGPLOBSA-N 452.551 3.943 30 40 JHEB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 9548967 DQHVUZUZYVKAJU-UHFFFAOYSA-N 461.551 3.941 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556861 OZQWULVOOYQFIN-WTYVLRPYSA-N 490.556 3.753 30 40 JHEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 13572816 LMGMJSGAWPEVKI-HXUWFJFHSA-N 455.474 3.735 30 40 JHEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@H]12 20612082 BCPXYVPYKUKQAX-OHMUQWHNSA-N 452.595 3.847 30 40 JHEB biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C 24080664 VWNYYAVDLGJXJQ-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB CCCc1cc(C(=O)OCC(=O)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)sc1C 24528553 JLBKBXKIZITXEA-OAQYLSRUSA-N 455.580 3.584 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1 102863497 HNXNFLFESNUABK-WOOAAIBNSA-N 460.324 3.834 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102869460 DCWQRHCFQTXJJK-HOGKFDNTSA-N 464.474 3.944 30 40 JHEB C=CCSc1nnc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 223296204 PZAGLZLKRSHOOL-UHFFFAOYSA-N 477.033 3.663 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)s1 223961352 WWEGTMBHNTYMJK-UHFFFAOYSA-N 460.606 3.959 30 40 JHEB O=C1c2ccccc2C(=O)[C@@H]2C=C(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)C=C[C@H]12 408743631 WKKDFJGDYCILQI-LGIKDATQSA-N 489.940 3.540 30 40 JHEB C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 3410421 XDUXUVRIXVHGEG-CWJYSFMFSA-N 457.577 3.507 30 40 JHEB CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4764881 JOAPYTHYJLHCID-HNKPZJSLSA-N 485.577 3.668 30 40 JHEB CCC[C@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O 8387250 HNPAAFFCJYLONK-VVJWVBNBSA-N 490.563 3.701 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OC)c([N+](=O)[O-])c2)cc1 9492870 DHTWGCMOMYESRM-HYARGMPZSA-N 456.480 3.859 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 9672946 DHWPOWONYQDRSR-GJULWVSJSA-N 454.567 3.709 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1 17731563 ILGMGWYBJLCLAI-UPNLOYSTSA-N 453.535 3.881 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 18198126 FHGAOYWCDNPZMK-JLCFBVMHSA-N 477.477 3.628 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 20267121 YBDPAKZWCPSYPP-HJPURHCSSA-N 450.535 3.636 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32635304 JGTZUKZYNWSUIK-ZKACAFABSA-N 489.377 3.813 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301409 YWDSHRYHEKFNSY-ORQAUUSJSA-N 471.648 3.767 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101307382 UDIYUMDIDDJJBE-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB Cc1cc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)ccc1[N+](=O)[O-] 408726426 MFZXZCPDCNTHLI-BUVRLJJBSA-N 462.514 3.995 30 40 JHEB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(=S)n1C 409165726 BGOGIHGQVKRFMF-UHFFFAOYSA-N 480.619 3.640 30 40 JHEB CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 1775953419 RJGWWNVHLMPYEN-YAOQVBECSA-N 458.505 3.835 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 8837132 GZPZIHXRZWFRPH-HSZRJFAPSA-N 468.550 3.551 30 40 JHEB biogenic N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9466376 CUSRUUJXSUORIH-UHFFFAOYSA-N 481.574 3.995 30 40 JHEB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1 10734971 QZVUUEVTBJYLAA-UHFFFAOYSA-N 477.542 3.900 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1 20219722 WZQRRLXZCUBREC-JOCHJYFZSA-N 467.566 3.647 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2 32958308 YFPQZXROWIROCT-AWEZNQCLSA-N 468.510 3.877 30 40 JHEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)nc1C 40051600 DFLZGXDXNHEYMH-UHFFFAOYSA-N 471.612 3.645 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@H]([C@H]21)[C@H]1C(=O)N(/N=C/c2ccc(Cl)cc2)C(=O)[C@H]31 101261954 SMULILOLKTXITO-MHRHZSPLSA-N 474.007 3.743 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)o1 102374253 SMRNYCUZCLOWLY-AYWGPLOBSA-N 468.550 3.519 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(Cl)cc3)oc12 102882662 SSUHNERLUFIEAK-HOGKFDNTSA-N 496.947 3.849 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 225819517 BVQTUASNQNSIDT-GOSISDBHSA-N 488.616 3.720 30 40 JHEB O=C(O)COc1ccccc1/C=C1/SC(=Nc2cccc(I)c2)NC1=O 408748351 CGAOGUHJYRKCLD-OVCLIPMQSA-N 480.283 3.646 30 40 JHEB CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OC 409376573 ZPNPPXUTTLCLRX-JAIQZWGSSA-N 454.264 3.688 30 40 JHEB Cc1nc(Nc2nc(C(=O)N(C)CCOc3ccccc3)cs2)cc(C2CCN(CC#N)CC2)n1 585293032 CHPMOOABSFHJSW-UHFFFAOYSA-N 491.621 3.839 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1 1531254924 NQSZIAFHQOYPEK-BUVRLJJBSA-N 455.356 3.830 30 40 JHEB Cc1c(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(=O)n(-c2ccccc2)n1C 1851148 URKVDKPNQWPSQR-MRXNPFEDSA-N 477.283 3.618 30 40 JHEB N#CCn1c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccccc2c1=O 3349938 KRUIEOCWJGKCDA-OAHLLOKOSA-N 464.576 3.711 30 40 JHEB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c(C)c1C 8726785 ITQIUMVNOCEKIV-KRWDZBQOSA-N 458.609 3.782 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(NC(C)=O)cc4)CC3=O)n2)cc1OC 9423795 GORCJMUMCJJCOI-UHFFFAOYSA-N 450.520 3.502 30 40 JHEB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1 9562075 PYAMJHPDUOKMQU-FQEVSTJZSA-N 473.982 3.682 30 40 JHEB CCc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2N2CCOCC2)c1 9779948 UZYGIGZVRNDCFY-UHFFFAOYSA-N 494.646 3.819 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC1(C#N)CCCCC1)n2CC 15280271 CTIVCPWOFADQHM-UHFFFAOYSA-N 477.656 3.521 30 40 JHEB COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1 20714163 LPLARIPYMGXYSH-IWIPYMOSSA-N 480.561 3.503 30 40 JHEB O=C1CCCC2=C1[C@H](c1cccs1)N(C(=O)CCC(=O)N1CCOCC1)c1ccccc1N2 21722608 FGFQUQODHJEENU-VWLOTQADSA-N 465.575 3.894 30 40 JHEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)cc2)C1 36627993 PHGOTBNBDXLJLR-MRXNPFEDSA-N 480.546 3.975 30 40 JHEB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C 49069629 TZYWCYJVHRLUCT-VJBWXMMDSA-N 475.630 3.588 30 40 JHEB C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 54360564 CHBGFFFEZCPDHW-UHFFFAOYSA-N 458.565 3.647 30 40 JHEB CCOc1cc(/C=C2/COc3ccccc3C2=O)cc(Br)c1OCC(=O)N(C)C 96767446 HZWCJCLMEFLOGL-DHDCSXOGSA-N 460.324 3.974 30 40 JHEB Cc1c(N/N=C2\C=N/C(=N/C(=O)/C=C/c3ccc(F)cc3)S2)c(=O)n(-c2ccccc2)n1C 103445253 VWBVJUKTSQAZSP-JWSRLBOBSA-N 462.510 3.763 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC 409068589 UIFYFZFTJBOQNH-GHRIWEEISA-N 450.878 3.756 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409132652 QSLGEZJSJHUFRN-UHFFFAOYSA-N 457.442 3.544 30 40 JHEB C#CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I 409221357 PDWONTGQDFMENN-LDADJPATSA-N 472.282 3.705 30 40 JHEB COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C 409248247 CZTVCRMZRDICOQ-UKWGHVSLSA-N 454.264 3.742 30 40 JHEB C[C@H](Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531385082 SLKVWVBUVMSKCK-DCMOEJRUSA-N 456.502 3.864 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 1450478 JYXDMKHGQABIDW-FQEVSTJZSA-N 468.437 3.931 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1 2489246 HFIFFCIULOJSAF-NGOKVRLYSA-N 488.540 3.529 30 40 JHEB C=CCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S 8935274 WSDHMZWKXTZLLV-MICXRRPDSA-N 454.620 3.648 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1OC 9123743 IFOVQXUHKRUSEQ-AYWGPLOBSA-N 452.551 3.811 30 40 JHEB C=CCN(CC=C)C(=O)CSc1nnc2n(-c3ccc(C)cc3C)c(=O)c3ccccc3n12 9500635 BRXKVMAXFHKVMX-UHFFFAOYSA-N 459.575 3.943 30 40 JHEB O=C1CCCC2=C1[C@H](c1cccnc1)c1c([nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1=O)N2 20113193 LAVDUQUOIFDJAJ-SFHVURJKSA-N 461.503 3.930 30 40 JHEB C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCCSCc1ccccc1C#N 32736779 LQJZZMHPJYXWBJ-CYBMUJFWSA-N 472.419 3.581 30 40 JHEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1 102655208 CEFVADQTJKLJKP-ZHHPLPSFSA-N 467.518 3.705 30 40 JHEB C#CCOc1c(Br)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC 108973062 WAIZCNNAQUQDDS-UHFFFAOYSA-N 459.409 3.963 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(OC)cc1 409018040 HETWXYQCVIVCAL-AHTBGLLYSA-N 486.546 3.806 30 40 JHEB CC[C@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409402073 CVRDTMVOSULJPS-TUEPYVCHSA-N 494.329 3.618 30 40 JHEB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 3272007 FEFMMGATXKIEBG-KRWDZBQOSA-N 480.373 3.898 30 40 JHEB aggregator Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 8845738 KLKGKOPMLNQKLF-JEOXALJRSA-N 478.486 3.861 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(F)c1 9065211 OVNCUYXBSAEYBG-COUQNMRISA-N 464.541 3.935 30 40 JHEB CCOCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9222216 ROQFWSZBYWLXDQ-VHCIBYIHSA-N 487.947 3.742 30 40 JHEB CN(C)S(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(=O)(=O)N(C)C)c3)cc2)c1 9439868 WKDAKTACSNIRRY-RPCRKUJJSA-N 498.630 3.688 30 40 JHEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 11440306 SOISPOLBBICCTH-UHFFFAOYSA-N 496.608 3.533 30 40 JHEB COc1ccc(/N=C2\N=C(Nc3ccc(I)cc3)N=C(C)[C@@H]2[N+](=O)[O-])cc1 17293296 BLHMLPYLKIVMCZ-INIZCTEOSA-N 477.262 3.918 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC 19877709 KNQJKUKLDOOCQJ-XNTDXEJSSA-N 473.348 3.854 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(OC)cc1 20219785 OEYHHIPZKTYDNR-DEOSSOPVSA-N 476.577 3.962 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303050 CUOSSOBLVLQSQT-OLRZEJHZSA-N 469.415 3.833 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102707268 XGQLRHBOVQBXKD-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102862142 BZEXLXJVZKPXHW-IDTYTIONSA-N 485.499 3.834 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102927326 GWLCUECTNXWUAS-MOBKVPTQSA-N 465.506 3.786 30 40 JHEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408569409 WQALNHLZUWPFOL-SQMWVJLWSA-N 482.334 3.516 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 408702533 ILSIWRSBFMNPOZ-FQEVSTJZSA-N 469.450 3.896 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N 409307886 VHGCPSKQKRFYDR-UHFFFAOYSA-N 470.283 3.975 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1 409341109 CQWBHKYUPLQINR-UHFFFAOYSA-N 460.446 3.870 30 40 JHEB CC[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409407528 UKDQHMXOTXVPCG-RUUSSUOPSA-N 464.303 3.610 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)COC4=O)C[C@H]1C)C2=O 524729680 DLOVBBZZLCSXDF-JNDILOIQSA-N 469.877 3.946 30 40 JHEB biogenic C=C1[C@@H](O)[C@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 1772591579 GPCJCBIEJCXNKC-WKNIGFNVSA-N 463.618 3.766 30 40 JHEB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1772715345 VESKKKJYKZJCJC-QFIPXVFZSA-N 466.387 3.553 30 40 JHEB Cn1c(Sc2nc(Cl)ccc2/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc(=O)n(C)c1=O 2220159 QCGIUSPQYLBXQF-ZVBGSRNCSA-N 466.306 3.596 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 8919330 AHMBHHKFOZZYPW-WOOAAIBNSA-N 472.567 3.822 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1Cl 9665994 PBTCAJKZJVWMOL-UHFFFAOYSA-N 459.845 3.808 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 9764946 IMWDPWBSZNTEPH-UHFFFAOYSA-N 488.594 3.982 30 40 JHEB C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 12630084 KZSAZZGZFLIYOB-AWEZNQCLSA-N 476.624 3.638 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 15836975 QDSAUAYLEAXGNJ-UPCLLVRISA-N 484.508 3.970 30 40 JHEB Cc1nn(C)cc1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 20296075 RRTFKYXDRDRBKO-UHFFFAOYSA-N 479.374 3.750 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccc(Br)c1)C2=O 20518225 QNXLLNDCTRBBIK-MOSHPQCFSA-N 462.340 3.866 30 40 JHEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257492 JGJSLLREYWDBJQ-UHFFFAOYSA-N 468.466 3.564 30 40 JHEB CCCCCCCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C 97949575 ZKOFPPOHZKGCPI-UHFFFAOYSA-N 452.621 3.999 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101307373 UDIYUMDIDDJJBE-VLWKVARASA-N 485.414 3.846 30 40 JHEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409340610 AEDXWODXADRZRR-UHFFFAOYSA-N 469.523 3.999 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409355438 BXSYWSCECMAYHJ-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB CNc1nc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(Nc2cccc(C(F)(F)F)c2)n1 8809826 XVZGMXIJYOQLSS-NYAPKIOYSA-N 493.362 3.644 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)Nc2ccccc2Cl)c1 9097032 CRWNXENKMVLJDE-SRZZPIQSSA-N 462.871 3.906 30 40 JHEB C=CCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 9944583 LFYRBACNCAALTF-INIZCTEOSA-N 491.683 3.908 30 40 JHEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(N(C)C(C)=O)cc4)C3=O)n2)cc1 18203771 PTIKXKQYZWOEPS-QLYXXIJNSA-N 462.535 3.992 30 40 JHEB COCCCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 19314514 FWXXUXTXXRNRKZ-INIZCTEOSA-N 487.607 3.732 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20236014 FWZQVTMMNFHLQU-UHFFFAOYSA-N 479.558 3.912 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cccc(NC(=O)C2CC2)c1 25172059 OPKLNQFSDXYTNO-UHFFFAOYSA-N 454.552 3.538 30 40 JHEB CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)c(F)c1 57270806 BIDXMPLTNDCOBN-UHFFFAOYSA-N 477.540 3.720 30 40 JHEB CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C/C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O 72139496 OAVCWCVIFBSXIA-BPSYLICQSA-N 480.557 3.984 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1 96318687 CHUBZJSHZSFBHS-DCKJRJMFSA-N 469.997 3.605 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C 102533749 UUCZQUZUSSMQIZ-COUQNMRISA-N 490.560 3.825 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102804602 GRJXDCOIVXGLPO-AYWGPLOBSA-N 490.512 3.738 30 40 JHEB O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46 217456560 LNZBLWBXBJLXEL-BHHKUDGESA-N 482.540 3.751 30 40 JHEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O 408997552 NCYFBIXRNOTRDN-PDGQHHTCSA-N 455.488 3.702 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1cccc(F)c1 409354150 ZAUVWEKKEYYWGJ-UHFFFAOYSA-N 496.882 3.803 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531383879 CFRRBDOCDCFJNA-KSXCTLEASA-N 472.457 3.794 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)ccc1OCC(=O)O 2167879 LXJDUIBWDBNION-SYNHURBPSA-N 476.894 3.744 30 40 JHEB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sccc4C#N)cc3C2=O)c1 3297512 UPDDFIBBKHPYOA-UHFFFAOYSA-N 459.483 3.833 30 40 JHEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 8771925 MMXVTBAFTOHQJW-SZIFGRNDSA-N 450.510 3.526 30 40 JHEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br 9285158 QPVBGEAIYJTBQG-UHFFFAOYSA-N 474.174 3.928 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 9357504 QTEBVIYJGKZROL-JOCHJYFZSA-N 475.453 3.616 30 40 JHEB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCCCN4)cc3)cc2)n1 9661989 MGJGVUNMEKDPPW-UHFFFAOYSA-N 465.579 3.992 30 40 JHEB CCc1cccc(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 14580629 BDJWSGXNSCEYAY-GBWQBGJGSA-N 461.609 3.530 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2Cl)CC1 15604845 KWOPTOIAUXOLOC-UHFFFAOYSA-N 483.771 3.980 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC 16734643 TZPLJBBEIMLEDW-GYCJOSAFSA-N 479.529 3.808 30 40 JHEB CCOC(=O)c1c(NC(=O)/C=C/c2cc(Cl)c(OC)c(OCC)c2)c(C#N)cn1CCOC 32925803 ZLUACCHKXSEFLS-BQYQJAHWSA-N 475.929 3.895 30 40 JHEB Cc1nc(-c2cc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C#N)cc4)C3)cc(C(F)(F)F)c2)n[nH]1 1585702261 RABWWDQCZGSPRK-OAHLLOKOSA-N 454.412 3.662 30 40 JHEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O 2417356 BRHJDIRSDVKSCH-ODLFYWEKSA-N 460.280 3.905 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I 2969885 AMGAZQZMAKPJKH-GDNBJRDFSA-N 492.244 3.662 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1 9135559 WWTVAXNRJBRLAO-BUANBSPESA-N 497.592 3.580 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9210218 RZKIQNPQSCZRNY-MUUNZHRXSA-N 490.556 3.777 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 9271533 UHPGYGQNLJNAEK-NRFANRHFSA-N 497.393 3.935 30 40 JHEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1ccncc1 9516809 JNGXUHVGXOLUQJ-GOSISDBHSA-N 465.583 3.560 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 20233396 RZHYYNSZRUIPNZ-QHCPKHFHSA-N 450.535 3.790 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 101313289 YTJGBFYMXKYPHA-JBCNATCCSA-N 485.378 3.997 30 40 JHEB C[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 118918843 WHJLNJKELQXEJE-OLCKGKOQSA-N 459.583 3.800 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225364840 ARLDNVLXSRRATJ-SNVBAGLBSA-N 466.532 3.628 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCCC 409068865 JRFRCBLFSGVVEA-XSFVSMFZSA-N 450.491 3.975 30 40 JHEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1 409359145 NDBSQNOGZNVOES-UHFFFAOYSA-N 452.470 3.994 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc2c(c1)OCO2 409406917 RPCZRBSQEURZKU-BYIOMEFUSA-N 460.486 3.534 30 40 JHEB CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2 1005965 NRNHQBPJRJEDJJ-HTQRFZLASA-N 467.547 3.884 30 40 JHEB COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2336307 MOUOFZDYUCIFIY-PXNSSMCTSA-N 479.968 3.795 30 40 JHEB COc1ccc(Cc2n[nH]c(N/N=C/C(Br)=C/c3ccccc3)nc2=O)cc1OC 9339674 WJDFXTYOBLAVKJ-AUZYXHAQSA-N 470.327 3.607 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)CC2)cc1 9515258 APANCNHJEBVBQW-UHFFFAOYSA-N 491.598 3.974 30 40 JHEB CCOC(=O)c1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc([N+](=O)[O-])c1 12521587 PKRMUROKTULWPO-UHFFFAOYSA-N 490.472 3.846 30 40 JHEB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccc(C#N)cc1 12630959 GLTIUKOQBGDWFA-QGZVFWFLSA-N 492.557 3.959 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc1 20219516 GPXOZRMSBVIKEL-HSZRJFAPSA-N 476.577 3.880 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32507596 XLPYQIRQVGTINZ-JFOZHCFESA-N 455.388 3.838 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1 34879903 YUPBTKDRFDFJIO-KEBDBYFISA-N 484.319 3.596 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 85945450 JFADHMBEUJJOCO-HSZRJFAPSA-N 461.518 3.959 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)c1 96775044 SSYBLNBYGAMYKE-HSZRJFAPSA-N 477.517 3.578 30 40 JHEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccncc3)cc2)c1 100456688 NOSXMBRLDNOMIO-IUKMQXEJSA-N 471.557 3.952 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 102009043 DHWPOWONYQDRSR-QPJICYPMSA-N 454.567 3.709 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 102482144 PYBVDEXVMMROFT-KZVIGXRYSA-N 461.493 3.858 30 40 JHEB C=CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 103980148 GTGSVICDSABVPZ-VCGVYRDQSA-N 457.577 3.507 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 409139878 CGCMUNGTPVUKKO-OAQYLSRUSA-N 453.466 3.878 30 40 JHEB COCc1c(Br)c(C)n(CC(=O)Nc2cc(C)c(C)cc2Br)c(=O)c1C#N 409368973 VQTSPUGOIFOSDU-UHFFFAOYSA-N 497.187 3.955 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)cc1 1531255571 BQSDFTFNMJTVRH-FIKYGGOLSA-N 472.339 3.934 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(Cl)cc1 4767130 CCEAPBNRUALIJI-YFZFPPMRSA-N 475.969 3.921 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 6089795 CLRZAQHIKBCEGD-QHCPKHFHSA-N 460.486 3.973 30 40 JHEB N#Cc1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2c1CCC2 9791445 OUMPYJQNWCBNIR-UHFFFAOYSA-N 456.527 3.543 30 40 JHEB C=CCn1c(-c2ccc(OC)cc2)nn(CN(CCCC)[C@@H]2CCS(=O)(=O)C2)c1=S 12884381 WJXBAHCODZJIDO-GOSISDBHSA-N 450.630 3.522 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)cc1 20149810 ALAWDRDDXZBECD-QHCPKHFHSA-N 497.592 3.737 30 40 JHEB N#CC1(NC(=O)COc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CCCC1 28616744 HKNGEPVZAVBXSA-UHFFFAOYSA-N 483.619 3.583 30 40 JHEB COc1cc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccccc3)c2=O)ccc1OC(F)F 33592122 LWKZLPOLYQILFH-SLBLLINDSA-N 498.551 3.686 30 40 JHEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401706 FDJUGPLGHJCDBO-KRWDZBQOSA-N 457.486 3.895 30 40 JHEB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1/N=C/c1ccccc1F 2261520 OQSRYWMTOPQZSQ-VVEOGCPPSA-N 482.475 3.847 30 40 JHEB CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O 2479252 DYVHMUKZEDURQY-UHFFFAOYSA-N 452.919 3.956 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9349441 QNOURADDPYBXGZ-RTBURBONSA-N 456.589 3.518 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 9361105 VSGSZULTTMIXAR-QFIPXVFZSA-N 455.507 3.804 30 40 JHEB CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1 13811550 QFMNMAOXOVVTLB-SVOCCOSCSA-N 466.566 3.559 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc([N+](=O)[O-])c1O 14408160 BBBMYJKFSWRSGG-OYMQMEHPSA-N 469.453 3.535 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32639140 WFMNYXGAZKHWCX-JLBSRVSVSA-N 489.377 3.813 30 40 JHEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2cc(OC)c3c(c2)OCCO3)cc1 62621085 ZZYAAOLSSGDOGV-NRFANRHFSA-N 479.485 3.522 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 102368786 HBLZEOZOQVLKQL-NXLSWJSLSA-N 482.552 3.757 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102651682 KABATJIYPXRSGK-PLXCXRCESA-N 476.510 3.879 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 102857839 JZCJXFIFMDDLCD-CIKQMSCWSA-N 484.508 3.814 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)O)c1 409319387 FHMRASXZABFJHW-ZDUSSCGKSA-N 458.312 3.846 30 40 JHEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404006 JNKIVDSAWZVQMO-SFHVURJKSA-N 470.529 3.952 30 40 JHEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1 719843 VIHTXBKUDUEVTB-UHFFFAOYSA-N 473.484 3.535 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2655520 CKYRVJSSHIMIKF-ZDUSSCGKSA-N 468.604 3.599 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C 8836057 NJESKSAUCBMFHW-FQEVSTJZSA-N 473.957 3.602 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 8837852 STFJOCHVRAZQHZ-QFIPXVFZSA-N 465.481 3.708 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)[C@@H](C#N)c3nc(C)cs3)cc2)c1 9254100 ULCMYHVCSWHLLU-LJQANCHMSA-N 484.555 3.869 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9403376 WTRVPERZVWNLNV-QMHKHESXSA-N 450.535 3.549 30 40 JHEB N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 13043480 XXFJYNBJVWYXLY-PLWSMXIQSA-N 493.375 3.743 30 40 JHEB C/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1OC(F)F 33779197 URBFONABHJUIFN-XKZIYDEJSA-N 454.455 3.817 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102870673 XDNOKJRZZBCVLD-WZLGSTDNSA-N 473.529 3.727 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c(C)c1 102875502 SPRSRXVQGPXZLF-NHFXJNLRSA-N 473.367 3.749 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1 409124172 JOUVBFBDTGNFEN-XSFVSMFZSA-N 450.491 3.711 30 40 JHEB COC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409293363 XYEBBZGIMPVNRZ-UHFFFAOYSA-N 488.338 3.725 30 40 JHEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C 409294323 ACWHWSTUTOVTSR-UHFFFAOYSA-N 488.338 3.689 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)O)c(OC)c1 797861 ZQKKALIAPNPBNU-IBGZPJMESA-N 469.877 3.553 30 40 JHEB C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Br)cc1 3455141 LZZLUTHZLPINEI-UHFFFAOYSA-N 455.341 3.748 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 4325984 JYIWNDMUBCCHHD-NRFANRHFSA-N 450.447 3.792 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1 8383898 HJALDDSWYLIOHX-NPMXOYFQSA-N 467.518 3.642 30 40 JHEB CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(CC)cc1 8397443 WOFDJISITBUDTJ-IBGZPJMESA-N 488.654 3.878 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9007833 VQSAHSZFOWFSQV-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc([N+](=O)[O-])c1O 9311681 XRXWCDHZBPKTHL-AUWJEWJLSA-N 450.270 3.963 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9464135 RGYKMYBVUZNOTM-NRFANRHFSA-N 480.473 3.800 30 40 JHEB COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1 9509767 SKQCKZHNEBACRD-CPHRPENTSA-N 451.335 3.952 30 40 JHEB Cc1ccc(C)c(C(=O)C[C@H]2S/C(=N\N=C3\CSC(=O)N3)N(Cc3ccco3)C2=O)c1 12580086 XTBNKKVBFBZNLK-BJUXRVGASA-N 456.549 3.739 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cccc(Br)c1 13038134 TZOZBCYKGWKWLK-UHFFFAOYSA-N 450.358 3.952 30 40 JHEB N#Cc1c(N2CCN(CC(=O)NCc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCC2 13609842 MFHIHYRCVIAHQH-UHFFFAOYSA-N 451.574 3.547 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1OC 23936383 POELPBHSFWMEQQ-UHFFFAOYSA-N 473.486 3.830 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102498220 PTMUBXIBGYLZSS-BUANBSPESA-N 489.528 3.834 30 40 JHEB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)C1=O 105085853 NIDXZIYUNUPUDH-KQAPWQHSSA-N 464.591 3.754 30 40 JHEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)Nc1ccc(F)cc1 409405957 IZGUDBWEMGLKRC-BSPFGIBGSA-N 470.504 3.869 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1 2489260 HFIFFCIULOJSAF-WTYVLRPYSA-N 488.540 3.529 30 40 JHEB C=C1CC[C@@H]2[C@@](C)(CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O 8385176 PUIQSQQJZQROJF-PZRROBCLSA-N 476.566 3.675 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 8926699 XCRYKDMAFZPEQY-HXUWFJFHSA-N 475.925 3.981 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccc(OC)c1OC 9210151 YUTUHDSAKCAFEM-QFIPXVFZSA-N 469.534 3.963 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 9234179 CKUKBOIPXSWWGJ-LFIBNONCSA-N 451.342 3.673 30 40 JHEB Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 9282816 PDHCPUGTPUEORS-SFHVURJKSA-N 485.562 3.769 30 40 JHEB CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21 11990404 JSGDFRKGYFHHQS-HNENSFHCSA-N 455.854 3.690 30 40 JHEB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cs1 14128916 YULYOAHIMWXXIG-UHFFFAOYSA-N 470.576 3.753 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2cc3cccc(OC)c3o2)=C(O)C(=O)N1CCCN(C)C 20219422 AYHIVDNSVDQNGU-QFIPXVFZSA-N 464.518 3.980 30 40 JHEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccc(-c2cccs2)cc1 96973222 ZWVOGXKUVVOSHH-JJIBRWJFSA-N 455.609 3.582 30 40 JHEB O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 101219074 VUFIRTLDCFMFPL-XMVGPFMNSA-N 465.556 3.909 30 40 JHEB C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(C(=O)OCC)cc6)C(=O)[C@@H]45)[C@H]23)cc1 101333403 YHCCAUNSAWOGQL-SYQKRSDNSA-N 486.524 3.603 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 102169334 UTQNCULHBFVGEH-NPJIAGGLSA-N 493.604 3.569 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC 409020995 WQWRREIIKSCNNX-JASJWYONSA-N 482.352 3.848 30 40 JHEB CCOc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1cccc(C)c1 409044722 WVTXXCDKPDOFDH-KEBDBYFISA-N 454.264 3.824 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F 409354527 HATLVDLUPASUHX-UHFFFAOYSA-N 496.882 3.803 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1Oc1ccc([N+](=O)[O-])cn1 409408765 ZHHNQNBPSOJUHX-OGCKGYDTSA-N 468.853 3.585 30 40 JHEB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)cc4)cc3C2=O)c1 9665050 CLUVYSRSFOVFGH-UHFFFAOYSA-N 453.454 3.771 30 40 JHEB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(CCC#N)c1ccccc1 11284482 WHDNEQITMAHANA-GOSISDBHSA-N 451.498 3.556 30 40 JHEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21 12496843 KDOQWPRYPQCMDS-UHFFFAOYSA-N 486.337 3.700 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n(C2CCCC2)c1C 12521880 CWHPOLFXSLMIQM-UHFFFAOYSA-N 495.536 3.632 30 40 JHEB O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 19944676 CMTVLYXLKWNTKU-UHFFFAOYSA-N 472.320 3.857 30 40 JHEB C=CCNC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC 21604176 JTGRCCUONTXOPA-MRXNPFEDSA-N 452.646 3.650 30 40 JHEB N#Cc1ccc(COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 21675347 NNUQUGBIUGTHTI-UHFFFAOYSA-N 452.454 3.721 30 40 JHEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1 27019239 UIZLDANWLLMVNM-FYJGNVAPSA-N 457.537 3.949 30 40 JHEB Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1S(=O)(=O)Nc1ccccc1F 32820466 YCLLPCUKWFQJPM-UHFFFAOYSA-N 482.537 3.683 30 40 JHEB COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1OC 95101284 AMGFLMCBUQSWFO-MRUKODCESA-N 463.523 3.709 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102603141 PADBPYBFUDDVBO-YDJIHCHBSA-N 479.514 3.643 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102692186 OGTVVIMNSXFVJT-YDJIHCHBSA-N 450.447 3.635 30 40 JHEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)o1 408721687 XBVIOOXKSGGYIW-GATIEOLUSA-N 488.439 3.970 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cc(C)ccc3OC)o2)cc1 408883023 SSCCVYCAOLILGV-VULFUBBASA-N 463.490 3.779 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])cc1OC 409146656 RWXMOOGRCLBBJH-ZHCOZYLMSA-N 483.480 3.838 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC 409313369 BQXFZNBWTMQJCG-UHFFFAOYSA-N 458.312 3.546 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1 8827049 NVFANUXROGUGGC-NRFANRHFSA-N 469.607 3.794 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9042765 IXQJPMGJVMTVLL-AYWGPLOBSA-N 470.541 3.997 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9270741 BECSKHMJMYRUSF-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C 12815687 YMTXOQBBCVZBKO-FNORWQNLSA-N 490.350 3.982 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1C 12890637 RPCHMZHHNYOOEM-UXHICEINSA-N 474.557 3.715 30 40 JHEB biogenic C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OCC)cc1 13508025 TVGPPJCOJPSGCP-XMMPIXPASA-N 467.566 3.613 30 40 JHEB C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1 18137663 DKOARVRESPVBSX-KXQYEYADSA-N 472.954 3.994 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 18197101 VRBFUXHGLJOMTM-ZSEKCTLFSA-N 493.516 3.814 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1 102436391 FESIHKONJPCTNZ-MOBKVPTQSA-N 460.486 3.729 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102893085 VDKBLSHLHBQKNJ-CIKQMSCWSA-N 484.508 3.814 30 40 JHEB COc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@@H]6C[C@@H]54)cc1 226047069 QELIINZXEUUVJI-UZZUZGQPSA-N 467.569 3.852 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 245228917 JBMGCSXVHQAATD-WZQZFUIMSA-N 459.431 3.713 30 40 JHEB CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C(=O)OCC)cc3)o2)cc1 408775963 LCKMDPLKMVOVGZ-JFLMPSFJSA-N 491.500 3.639 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(Br)c1 408792890 BVGKYJYEHIKPOY-LJQANCHMSA-N 484.302 3.654 30 40 JHEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCC 409035161 OUPRMKGIBWRIJP-PBMMVTTKSA-N 488.609 3.926 30 40 JHEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)c(O)c(I)c1 409071571 HGWVHCJCMYFIBT-OMCISZLKSA-N 463.029 3.509 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 8837397 DLOMMWNVKPZXNR-XMMPIXPASA-N 474.561 3.719 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9357637 UXVYQLMQTNYJER-JOCHJYFZSA-N 467.522 3.770 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN1CCOCC1 9379697 NVTCCCLMFABLNM-VWLOTQADSA-N 494.588 3.703 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c([nH]c3ccccc32)c1=O 10245357 DYBCOOMNYNHAKT-UHFFFAOYSA-N 478.574 3.532 30 40 JHEB CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c(O)c1 12564423 TYKDAVRBSCXDPQ-OEAKJJBVSA-N 486.506 3.955 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Br)ccc1Cl 12940691 JMOIDAORJQCNHR-UHFFFAOYSA-N 456.749 3.825 30 40 JHEB N#Cc1ccc(OCCOC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 49573790 ICJMMBSUPMJNBL-UHFFFAOYSA-N 477.498 3.649 30 40 JHEB COC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 100822310 BWRDRJXLTAYQCR-MOHJPFBDSA-N 452.513 3.905 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1 102890392 GMRITRGXDAOGOS-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217926081 PUTYMUPCTAJNCA-LQWHRVPQSA-N 453.919 3.881 30 40 JHEB C=CCOc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1OC 409070289 LKAIYVGYVBUEOW-GRSHGNNSSA-N 454.224 3.614 30 40 JHEB Cc1ccc(N[S@](=O)(O)=C2C=CC(=NC(=O)c3ccc(CN4CCOCC4)cc3)C=C2)c(C)c1 409416079 GYLYFVASRGFLJB-UHFFFAOYSA-N 479.602 3.800 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9070879 VBNVRLFZUOGHPO-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(C(=O)Nc5ccc(C#N)cc5)CC4)nc32)c1 13083114 RRCIAGGKRHIHTQ-UHFFFAOYSA-N 482.548 3.875 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 13549707 LEISDGFKSNARCW-JOCHJYFZSA-N 460.486 3.886 30 40 JHEB N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1 23329490 IWIPPBCWPLDDLY-UHFFFAOYSA-N 464.616 3.752 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32507369 NZCYCCNMBYBVJW-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 33834335 JUULWXUDZUFCFW-RFVSGWPVSA-N 475.969 3.923 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1 102715334 PUEHVUSSGAYTAU-WOOAAIBNSA-N 460.324 3.834 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1 222576686 LDFCRBHCIYCUHK-UHFFFAOYSA-N 453.564 3.680 30 40 JHEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1ccc2c3c(cccc13)CC2 226861907 UIJZEHGDPTVFFP-UHFFFAOYSA-N 474.450 3.916 30 40 JHEB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4(C#N)CCCC4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106419 DYSQDWHYSJOXCU-CPJSRVTESA-N 480.638 3.658 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1 8462393 HDTTYAXMDKSGRE-MRJHHRETSA-N 458.942 3.731 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)c2C#N)C1 9599552 ZRZJNFVCFSPKOJ-WBVHZDCISA-N 473.620 3.796 30 40 JHEB CCOC(=O)/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 9884176 HGDQEQOBUGYWSC-AQTBWJFISA-N 499.928 3.960 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)c1 11421326 KGIAYIKIPNLCSW-HXUWFJFHSA-N 470.591 3.872 30 40 JHEB Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)C(C)C)c1 13638282 FSPAIRQPPLSWDI-QHCPKHFHSA-N 484.622 3.639 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3)o2)c(C#N)c1C 32698444 UBKYQDGTGMLQNH-UHFFFAOYSA-N 458.521 3.798 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303056 CUOSSOBLVLQSQT-DZNXQGIDSA-N 469.415 3.833 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102563225 RJBSEMCMKZKJNO-ZHHPLPSFSA-N 468.550 3.561 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 102868270 DHNVITJJJFWSJU-MOBKVPTQSA-N 455.507 3.646 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102930564 VDKIPHPWCUWMCR-ZHHPLPSFSA-N 484.980 3.883 30 40 JHEB C#Cc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2Cc2ccnc(C)n2)c1 103826398 QQRQMAYIEGLCFW-FVDSYPCUSA-N 453.527 3.908 30 40 JHEB C[C@H]1COC[C@H](C)N1CN1C(=O)/C(=N\c2ccc(I)cc2)c2ccccc21 226761021 GJJPPYGYWAGMIG-RUPNNXLASA-N 475.330 3.825 30 40 JHEB C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C 252505275 JFYYCQXZVIOBKU-YPADKRFVSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro C#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 409013756 VCZCMVBDRUYIGG-JJIBRWJFSA-N 484.581 3.660 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O 409052292 JFRDJTLKZAFXNY-BOPFTXTBSA-N 489.933 3.924 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409403869 JIBHCKXCIOCQDJ-BSWISCRUSA-N 493.947 3.897 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 409410139 ZHEHQGUBJZWAKJ-LATRNWQMSA-N 451.866 3.968 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1C 9045848 OFWKZOJUCIILTN-QFIPXVFZSA-N 467.566 3.647 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9359649 ROXCZGVZABALRI-VWLOTQADSA-N 487.508 3.993 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264476 VPPDDUYVRJFBER-DEOSSOPVSA-N 480.536 3.691 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1 20358058 TWAGTYCQBMJSOQ-RUZDIDTESA-N 492.572 3.561 30 40 JHEB COc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCCCC1 26614128 DPGHDDAKOZMKKO-HXOBKFHXSA-N 456.616 3.801 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1 100058701 JEQXBWDNOYTPNI-RNRQOFEGSA-N 473.485 3.714 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 102698444 JJJXPDOVOKIYKJ-ZHHPLPSFSA-N 491.544 3.729 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(I)cc1 102927728 DQXHJXSFGDLRQZ-HVESIFNPSA-N 481.286 3.651 30 40 JHEB COCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(Cl)cc1 105757708 BJKFCWLMEQVBQX-RSTPCFTMSA-N 477.970 3.964 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OC)c1 108074882 SVPMRADICSSPPA-LSHDLFTRSA-N 466.357 3.553 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222914104 ADMYULWDTXGQLX-UHFFFAOYSA-N 453.398 3.528 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC 408805046 CRCSSLPDEYEILK-GZTJUZNOSA-N 483.318 3.835 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1 408966716 QCQHZPUHSUPJEZ-CXUHLZMHSA-N 493.335 3.821 30 40 JHEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1O 408975112 HQTWJQOHSLWPFX-ZMOGYAJESA-N 476.884 3.916 30 40 JHEB CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@H]3C=CC[C@@H](C)C1=O 958317952 XNIXILZHFOBLTQ-LOIMPZGUSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro Cc1c(N/C(=C/C(=O)c2ccc(Br)cc2)C(=O)O)c(=O)n(-c2ccccc2)n1C 1438620 UWZNEMCIVBICGI-SFQUDFHCSA-N 456.296 3.510 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 9014922 IHSQNQOZKQZEIO-DEOSSOPVSA-N 464.562 3.632 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 9186528 XKJVYARUCVBDSW-MOBKVPTQSA-N 467.522 3.675 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)n(C[C@@H]2CCCO2)c1C 10026983 LFQSQAXQQXJNRE-IBGZPJMESA-N 477.594 3.875 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4c(F)cccc4F)n(CCCOC(C)C)c3nc12 11690829 ZPDGUIXPHCVAMS-UQRQXUALSA-N 491.498 3.664 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC 12349810 KBCADCKIQIHHIY-IQMFZBJNSA-N 492.532 3.737 30 40 JHEB COc1ccc(/C(O)=N/c2nc(-c3ccc(F)cc3)n[nH]2)cc1S(=O)(=O)N1CCCCCC1 13018846 DERHRLASLKBIJO-UHFFFAOYSA-N 473.530 3.820 30 40 JHEB C/N=C(\NC)c1ccc(NC(=O)/C=C/c2ccc(C(=O)Nc3ccc(/C(=N/C)NC)cc3)cc2)cc1 17323871 ZCZQQWXBZBQXDP-CNHKJKLMSA-N 482.588 3.782 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32505181 ZGSUCKJPRFKYNT-UECIEQQWSA-N 485.414 3.846 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(I)c1 36611716 CMDMJDJBXJCYDW-QGZVFWFLSA-N 467.303 3.774 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl 222309660 IIFVFNBDUIKLQB-HNJPZJJMSA-N 450.878 3.774 30 40 JHEB N#CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562977 HEHUMAVPFQAUMV-LBPRGKRZSA-N 476.146 3.821 30 40 JHEB COc1cc(Br)c(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC 409213776 VEANFFVHZZQFKC-UHFFFAOYSA-N 490.350 3.964 30 40 JHEB COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C=O)C[C@@H]3O[C@H]1CCC[C@H](C)O1 613836159 BZLFLVXUIJQJQK-LUVWLHFXSA-N 466.486 3.616 30 40 JHEB C=CCOc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1 2055784345 QISMOEOJBCIALP-GGXMVOPNSA-N 483.568 3.684 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3237412 GTMQCQZBXGYVDP-UHFFFAOYSA-N 495.944 3.759 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)nnc12 3300063 NPVPBJSTKZZEGH-UHFFFAOYSA-N 470.898 3.523 30 40 JHEB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 9491276 YUKKLUJHHHVRHS-UHFFFAOYSA-N 465.531 3.502 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556973 KTUSTDLFXAIAQZ-MHZLTWQESA-N 462.546 3.911 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 12469085 KKRJOQNRXDKTPT-SFQUDFHCSA-N 460.271 3.949 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32507473 ULAKFTNYVQFJAX-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3Cl)C2=O)c1 408531359 GUECJRPHJWJUHM-CYBMUJFWSA-N 450.676 3.713 30 40 JHEB C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 408797739 CSCDJVXVGDYTLQ-HAVVHWLPSA-N 452.466 3.944 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O 408820018 UQWAWKJDEMYHDP-SFQUDFHCSA-N 473.348 3.854 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC#N 409357838 KKCHKXCTOKFPMM-HMAPJEAMSA-N 477.542 3.609 30 40 JHEB COc1ccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1OC 2195327 PHYXAOZWYYLGRA-CCVNUDIWSA-N 460.538 3.842 30 40 JHEB CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O 3644635 YFEVJBROYNBIQN-UHFFFAOYSA-N 464.455 3.637 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1 8827048 NVFANUXROGUGGC-OAQYLSRUSA-N 469.607 3.794 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1Cl 9316833 CKODGXPUIRGBFA-UHFFFAOYSA-N 455.363 3.847 30 40 JHEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)N2 13063210 UNPJFJWTXVZLBM-ZHZULCJRSA-N 471.492 3.598 30 40 JHEB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 22699846 YOROMCUQUMIFJE-WZONZLPQSA-N 484.622 3.721 30 40 JHEB C=CCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 28963990 NINBLJWGVKYZGK-CQSZACIVSA-N 450.973 3.967 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F 108265190 UCPNBWJNWDAZBP-ZDUSSCGKSA-N 460.560 3.590 30 40 JHEB C#CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC 197793471 MIRFULINZKFCKO-ODLFYWEKSA-N 455.333 3.630 30 40 JHEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1cccc(C(=O)O)c1 254841932 VLRFRZGXEUKOJG-GOPRROFKSA-N 480.283 3.929 30 40 JHEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408832306 QNVVZGVNWGYVHH-KZVLXBEFSA-N 474.582 3.672 30 40 JHEB COc1cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409015746 SAHYSFDZECETDH-TUSGNJAQSA-N 455.536 3.847 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 409138473 CGUJMGIVCDENHG-OAQYLSRUSA-N 453.466 3.878 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409279503 HWPDJLNMEBVZFB-LLVKDONJSA-N 478.730 3.943 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC#N 409362481 VCSHHPSEGFWRKM-NDENLUEZSA-N 451.504 3.889 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 409401536 BDYGNEFHQRQJHG-QXVOXHNYSA-N 486.524 3.872 30 40 JHEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407017 SCXDRBAMVHBJQG-INIZCTEOSA-N 472.457 3.794 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 8817796 QKECGTPUPPYZQE-HSZRJFAPSA-N 450.535 3.790 30 40 JHEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 8824769 JWFFYMXOCCQAFK-UHFFFAOYSA-N 489.528 3.728 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 8917016 DGDZRPQUDYMEAD-SOKVYYICSA-N 456.498 3.512 30 40 JHEB biogenic COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)cc1 9046873 SXJDMPOIZWQHTJ-JBCNATCCSA-N 458.942 3.731 30 40 JHEB C=CCOc1c(I)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC 9296403 HCONNFXTGWPGKR-UVTDQMKNSA-N 472.348 3.674 30 40 JHEB Cc1nc(SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c(C#N)c(C)c1C 12609848 YQMIEJFPOSVLSZ-UHFFFAOYSA-N 451.621 3.925 30 40 JHEB COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198239 OEBZKNYURFOXKH-LFPIHBKWSA-N 492.532 3.737 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 20329048 UAWJAXOMQDCOMK-OAQYLSRUSA-N 456.564 3.830 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1 32506772 SVGKGNMBHCZZHT-UGJKGHESSA-N 479.421 3.602 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 32508174 GDMYZXLADIBHOK-JFXDFUFZSA-N 458.605 3.913 30 40 JHEB O=C1NC(=O)N(c2ccc(F)cc2)[C@@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@H]12 98008431 VGBNZZWYXICGSS-ZFWWWQNUSA-N 492.326 3.877 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973724 PKJHOOLEVXJIIR-CFDZAGTRSA-N 450.513 3.524 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1 6143607 HSXIFSXFMGTQAI-DEOSSOPVSA-N 476.529 3.742 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)oc12 8836217 NOQPVKPDXAOAQA-JBCNATCCSA-N 479.489 3.723 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9008984 JWQXLCHNROTGTD-HSZRJFAPSA-N 460.486 3.886 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20057708 NHIGCNNCXDXERB-VWLOTQADSA-N 494.588 3.783 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32635303 JGTZUKZYNWSUIK-XWFMMPOZSA-N 489.377 3.813 30 40 JHEB CN(CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 32909624 WYANTSRCAOPDDU-UHFFFAOYSA-N 463.563 3.661 30 40 JHEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1cccc([N+](=O)[O-])c1 100248441 PIRAVQHMUSOTAJ-WSDLNYQXSA-N 480.393 3.875 30 40 JHEB O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 100803779 YNHBNZSFNZGDQC-LLVKDONJSA-N 457.161 3.636 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102628205 ABBSTFIDKNWOJQ-MWCANZRFSA-N 494.588 3.791 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC#N 408779295 URLSEJNDOKATSG-MHWRWJLKSA-N 484.306 3.725 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1O[C@H](C)C(=O)OC 1531318719 VDUFNBZFOJLDIG-FIKYGGOLSA-N 472.339 3.934 30 40 JHEB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 2246421 ZZTWSUOFRFMAJS-WSFCMVBOSA-N 493.365 3.720 30 40 JHEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 2418410 BLEFMGVIGGWUOS-LGJNPRDNSA-N 462.922 3.930 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1 9042808 SAHCIPOWVSZNOQ-NHFXJNLRSA-N 473.367 3.831 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11851630 NQBDLAVFJIYHEN-LTUQMTLXSA-N 469.947 3.517 30 40 JHEB C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]12C 13298233 GOYZKWCPWBKPIG-JRMYCMGUSA-N 486.561 3.533 30 40 JHEB biogenic,in-vitro O=C(O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1Br 13880819 JZZFXMHUXIVKPZ-OVCLIPMQSA-N 451.273 3.943 30 40 JHEB N#Cc1ccc(OC[C@@H](O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 14044191 CGIMCDMGVVNPOM-OAQYLSRUSA-N 467.570 3.796 30 40 JHEB C[C@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(Cl)c1 15392435 GOHNMGHRYIDWMN-ZXCVBSDHSA-N 450.854 3.602 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cc([N+](=O)[O-])ccc2O)cc1OC 18197761 CYEZOTROERQJOQ-FKIZINRSSA-N 478.461 3.705 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 20389771 VRZOCBHLWLTFDT-DEOSSOPVSA-N 457.530 3.801 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1 20393258 LXLBQBLIAGATLY-HSZRJFAPSA-N 450.535 3.877 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O 26779536 NBTGGQXAOVYIJJ-OAQYLSRUSA-N 453.422 3.920 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 33787118 UYSUSEWPZPDVEL-RBQRDFNRSA-N 486.634 3.662 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 101287826 FIXQWLROKUMBQO-ZHHPLPSFSA-N 482.964 3.659 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C(=O)O)cc2)cc1OC 102048648 AABXANNMCXLMIW-YWZLYKJASA-N 461.474 3.789 30 40 JHEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)sc2c1CCCC2 408535007 NFKQICULJTWPEH-MRXNPFEDSA-N 453.520 3.714 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9046717 SCJTYLRPJSQBPK-AYWGPLOBSA-N 482.577 3.866 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9339555 CPDXTLPVYXMSMI-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1 9971575 QYJPRXKAUUAMPJ-UHFFFAOYSA-N 452.627 3.942 30 40 JHEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2 9986966 AMWNAUKEKUUVTF-SFQUDFHCSA-N 455.470 3.637 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 13165032 KQGRBIULJSZLJL-UHFFFAOYSA-N 492.509 3.738 30 40 JHEB COc1cc(OC)c(OC)cc1/C=C1/S/C(=N\c2ccc(N3CCOCC3)cc2)N(C)C1=O 13286275 XLGXEPJDKUENGU-QMSJJHEMSA-N 469.563 3.783 30 40 JHEB C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199944 UEGXBJUKKDPAFL-UHFFFAOYSA-N 464.543 3.594 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20219410 VZIGYKUOKHCEKO-QHCPKHFHSA-N 494.544 3.989 30 40 JHEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308606 TWEZWTSHYGVSJO-RUZDIDTESA-N 474.557 3.934 30 40 JHEB COc1cc(/C=C2/Oc3c(CN4CCC5(CC4)OCCO5)c(O)cc(C)c3C2=O)cc(OC)c1OC 72238398 RAWNRPFIIWKOEP-UDWIEESQSA-N 497.544 3.682 30 40 JHEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)sc2c1CCCC2 408534511 MGCHHVWATBZFDG-CYBMUJFWSA-N 457.483 3.544 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)o2)c(C#N)c1C 408639509 YAUAKSAGBCJBOM-UHFFFAOYSA-N 485.547 3.844 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1Br 409134368 NZZVPUATCUWYLR-WDZFZDKYSA-N 477.130 3.897 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1 409408139 PNQMTRCTRZZUIC-LATRNWQMSA-N 451.866 3.968 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1 4787560 RMEHWUIGLUBYCG-UPNLOYSTSA-N 453.535 3.794 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 8666640 BYDUPCPCXXJEEO-QHCPKHFHSA-N 475.442 3.937 30 40 JHEB O=C(/N=C1/NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccc([N+](=O)[O-])cc1)c1ccccn1 12618986 ZTDHWTVWYHZKIX-UHFFFAOYSA-N 456.418 3.755 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 16806216 WZRKAUJHNGBNBF-QFIPXVFZSA-N 483.521 3.532 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 20358165 NICLXVNWOAIHCJ-AVRWGWEMSA-N 477.605 3.996 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 101287197 CTLHDSITRCJXDH-HOGKFDNTSA-N 474.469 3.961 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102374152 MDVBIWRCJBDGLQ-SBXHHDGASA-N 464.562 3.536 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc(OC)c2OC)nc1C 102723043 DXNSUZJWJIUHPZ-HVESIFNPSA-N 498.513 3.783 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102860391 ZHRAYPOVFWDJRP-WZLGSTDNSA-N 464.562 3.782 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 137576701 VCPCJKKYEPENLL-RUGRQLENSA-N 479.529 3.748 30 40 JHEB C=CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409279516 HGHMTGRFCQDIDU-UHFFFAOYSA-N 458.312 3.932 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1 1531337052 IWQCLCWGLYQIMD-FSJBWODESA-N 458.312 3.847 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2 8881373 UDMAOKSZRJUUPA-ONEGZZNKSA-N 461.224 3.975 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)OCCCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 9695167 HKZQNJRYLXAYTE-AREMUKBSSA-N 450.535 3.644 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 13427170 LFIAQORQJJLZPJ-XMMPIXPASA-N 482.577 3.941 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1 20133189 NDSNSRCYSUSGKR-HSZRJFAPSA-N 497.592 3.737 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264190 QUKHCYBAGYXJJY-QHCPKHFHSA-N 468.550 3.677 30 40 JHEB O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)ccc1Sc1ncccn1 33409939 YXVSWETYUJWPRM-NHDPSOOVSA-N 494.352 3.611 30 40 JHEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(C(=O)OC)cc3)NC)C2=O)cc1 100570683 NGHDUGGXWVTTED-LJQANCHMSA-N 455.536 3.534 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 102169254 LIVFTDGCFHLBKM-AYWGPLOBSA-N 451.567 3.798 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 4764282 UEPFSLPRCHOJRL-RUGFAHKUSA-N 483.561 3.803 30 40 JHEB COc1cc(/C=C2/SC(=S)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc(OC)c1OC 8766078 BPENEOQOQFWECU-XSFVSMFZSA-N 497.598 3.860 30 40 JHEB N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc21 9157233 MBIFAEXFVRLJAQ-IUTFFREVSA-N 474.586 3.713 30 40 JHEB COc1ccc(C(=O)C2=C3SC=C(c4ccc(C)cc4)N3CC2)cc1S(=O)(=O)N1CCOCC1 9283042 UJTHCLZMHLPRQV-UHFFFAOYSA-N 498.626 3.870 30 40 JHEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccc(Br)c1 12621888 PVJUKRFTMAULEZ-XDHOZWIPSA-N 455.334 3.834 30 40 JHEB CNC(=O)C[C@@H]1S/C(=N\c2cc(C)ccc2C)N(CCc2ccc(OC)c(OC)c2)C1=O 12797647 LQVFNEKJCRVYOF-TYGLDRHGSA-N 455.580 3.631 30 40 JHEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1 13149602 PRGZKUJDMWKHQI-HZPDHXFCSA-N 489.981 3.674 30 40 JHEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 14133362 OLERICLWMJVPCX-UHFFFAOYSA-N 463.607 3.792 30 40 JHEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 20003906 HSQVDPMXIMONSK-UHFFFAOYSA-N 452.536 3.923 30 40 JHEB Cc1ccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cs2)cc1 36386968 DZMYYBDXIVFWEG-UHFFFAOYSA-N 454.577 3.770 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)cc(CN2CCOCC2)c1C 66089581 YNVUUZWELBHOGJ-JOCHJYFZSA-N 468.594 3.626 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 101315731 ABUBFPSOHDUKHM-YRUMVWCYSA-N 450.504 3.623 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O 102856965 UDCUDRJTTUQYGQ-JBCNATCCSA-N 450.447 3.722 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 102894871 PVYQRJFKINRYAF-NXLSWJSLSA-N 480.561 3.620 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 103012515 OYWJODSMLODSRH-MRQQXWCMSA-N 457.574 3.624 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@@H]34)[C@@H]21 226785110 SMULILOLKTXITO-MKFCMVGPSA-N 474.007 3.743 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 409070106 XMLXHFDBZBMEPO-RCCKNPSSSA-N 460.486 3.501 30 40 JHEB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1C#N 409138270 ZGNKXTFFJVGXJN-CAOOACKPSA-N 458.879 3.920 30 40 JHEB NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409278485 FEDJWJPWNNWWID-UHFFFAOYSA-N 483.912 3.752 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl 9046315 OEIWUMHGTFBZRV-ZHHPLPSFSA-N 484.980 3.801 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CC)c2ccccc23)cc1 9244237 FBZLPOINLBUSMI-MHZLTWQESA-N 478.545 3.611 30 40 JHEB C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1 9262663 XAJLTIZBJUECDS-UHFFFAOYSA-N 452.536 3.638 30 40 JHEB CCOc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 9846186 FDKMYEWKMSMJKL-DQRAZIAOSA-N 488.478 3.686 30 40 JHEB COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c2=O)c1 12273873 XPFBCZBTEUCYKR-LPJLMIKISA-N 481.577 3.666 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1 20219707 KICOULKMDOVFBP-NRFANRHFSA-N 487.984 3.992 30 40 JHEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)CC1 22936036 YSSZKBGWWZNERZ-NHDPSOOVSA-N 456.926 3.666 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl 95948598 FUSVVWLSYADYAJ-OAQYLSRUSA-N 466.925 3.999 30 40 JHEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 100914882 SWDNLVJVNOMMMY-FKBYEOEOSA-N 455.470 3.556 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C 102697081 QOYWVHLILBKUPN-AYWGPLOBSA-N 481.549 3.921 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102698316 PJQWCRHTGAPTSB-AYWGPLOBSA-N 461.518 3.802 30 40 JHEB C[C@@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13 103550431 WVGDXNVLHFQIGG-CYLJWVQASA-N 450.623 3.843 30 40 JHEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cccc1OC 408536218 YSUUZTMTPOEKOF-XLNRJJMWSA-N 493.585 3.645 30 40 JHEB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCN(C)C2 408580505 BZUAXGQNXIQKDD-UHFFFAOYSA-N 486.598 3.668 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OCC)cc1 6155989 APWCQYHXHRJKKH-GGAORHGYSA-N 457.548 3.776 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1OC 8904705 GRIYXWGUDUXUEC-JBCNATCCSA-N 456.539 3.759 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 8922848 ZMYSKYRBQJGODW-OAQYLSRUSA-N 497.393 3.935 30 40 JHEB C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1 8951709 RNFXAPOQRJSASY-FSAJXIGKSA-N 485.996 3.933 30 40 JHEB C=CCNC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(Cl)cc1 9125882 HMMRLLQQGAASEA-OAHLLOKOSA-N 463.007 3.572 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)c1 9461040 KLGCDHFDRYOLDB-NRFANRHFSA-N 450.447 3.792 30 40 JHEB N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F 12645602 CSUGBWZYSLQOGG-UHFFFAOYSA-N 497.495 3.691 30 40 JHEB C=CCN(CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)S(=O)(=O)c1ccccc1 13117739 BNMFKGPUEZEQTL-UHFFFAOYSA-N 462.593 3.619 30 40 JHEB CCC(=O)NC(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F 33353608 ICBZFGYKQNGGOK-YFKPBYRVSA-N 461.199 3.586 30 40 JHEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 34847007 AFOWBODDVHGEFG-UHFFFAOYSA-N 474.583 3.763 30 40 JHEB C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189962 OAPKVBIPKZFYFC-UHFFFAOYSA-N 460.563 3.737 30 40 JHEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 108975036 XRNRTCIVCPETEZ-CMDGGOBGSA-N 489.026 3.943 30 40 JHEB COC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118918428 QTEPKDFMZZYGBS-JSSOTJSQSA-N 450.622 3.662 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 169693393 BCZVEWBCIIAWSG-IDOHFCRVSA-N 454.567 3.707 30 40 JHEB C#CCOc1c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Br)cc1OC 408810797 JTQDDPAECYYWGS-WOJGMQOQSA-N 499.386 3.918 30 40 JHEB Cc1nc(CN2CC[C@]3(CN(C(=O)C4(C#N)CCCC4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106418 DYSQDWHYSJOXCU-CJFMBICVSA-N 480.638 3.658 30 40 JHEB Cc1c(NC(=S)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C 6142353 WZBUVKGUABINJT-OYKKKHCWSA-N 476.518 3.973 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1sccc1C 8437719 RSSMZKWVGLGUFM-AGHHOFFYSA-N 481.570 3.999 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 8893280 CXDMQKMPEZVGJO-DEOSSOPVSA-N 476.529 3.742 30 40 JHEB CCCCCCn1nc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c2ccccc2c1=O 12877045 YUPFRTNBTSPJEH-SFHVURJKSA-N 452.536 3.775 30 40 JHEB N#C[C@@H](Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 12922406 PZMXCJJQNNBJKH-HXUWFJFHSA-N 490.610 3.514 30 40 JHEB COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198237 OEBZKNYURFOXKH-SHACYNPGSA-N 492.532 3.737 30 40 JHEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2 18200355 QIVRHMLHKLUXGZ-MGPLVRAMSA-N 472.270 3.516 30 40 JHEB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1OC 30679098 QPHZRDJHULENOX-RIYZIHGNSA-N 457.552 3.607 30 40 JHEB CCOc1cc(N2CCOCC2)c(OCC)cc1N/N=C(/C(C)=O)C(=O)Nc1ccccc1Cl 100232490 DVXICKBEKJJZAG-NFFVHWSESA-N 488.972 3.970 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 108894823 AHBZPAYJPIANSF-KRWDZBQOSA-N 495.605 3.632 30 40 JHEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)o1 408718546 WXQACPIVVUBAQO-CVKSISIWSA-N 488.508 3.594 30 40 JHEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)nnc1-c1cccc(Cl)c1 409193843 MFJFROGVLABZNB-UFFVCSGVSA-N 461.960 3.845 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 9008646 UYLYGIOZLQBTIM-JOCHJYFZSA-N 464.953 3.974 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9046844 ULYMCHQKMZPKAO-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(OC)cc1OC)c1ccc(OC)c(OC)c1 9201483 HIEAFFWTOFJXER-UHFFFAOYSA-N 468.550 3.866 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9271543 XHHWGKADPUIAAM-NXLSWJSLSA-N 482.552 3.759 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9339554 CPDXTLPVYXMSMI-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9360233 TYKDIBIWDUZWTN-DEOSSOPVSA-N 482.577 3.966 30 40 JHEB N#Cc1cccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1 12987026 QWWYYCVQRCUJRX-UHFFFAOYSA-N 470.558 3.863 30 40 JHEB C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCn4ccnc4)c3)c(=O)c2c1 20714389 FHLRFQWLVFWNAB-UHFFFAOYSA-N 457.534 3.666 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1 23080119 JKYHGQPAAFUCPS-UHFFFAOYSA-N 483.619 3.897 30 40 JHEB Fc1ccc(COc2cccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)c2)cc1 59418369 MOHNOMLXXSAHIG-MTDXEUNCSA-N 491.571 3.863 30 40 JHEB CS(=O)(=O)N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 95117226 NOVPEVGWBJPNOB-SFHVURJKSA-N 456.951 3.917 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C(=O)NC1=S 408902243 MKFLXPGBWGQXOC-KGENOOAVSA-N 472.522 3.930 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 409409245 UTHUBMBMFHZXAO-LATRNWQMSA-N 495.875 3.697 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc12 3293702 DKEWBVMBTYVGJN-UHFFFAOYSA-N 457.462 3.562 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 3563853 SCMJDRKJIKZHHQ-UHFFFAOYSA-N 481.368 3.969 30 40 JHEB COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1 8400470 NDXIMVGZUPERNZ-JMKVTYIUSA-N 469.544 3.558 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8838065 BGDUFYGNDSWABZ-HOGKFDNTSA-N 470.591 3.681 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 9008925 ONXATOOHNFIRFK-MOBKVPTQSA-N 463.534 3.990 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccco1 9240424 RRJIXYQOJVOFHS-LJQANCHMSA-N 465.333 3.887 30 40 JHEB C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4cccc(O)c4)n3)c2)C[C@@H](C)O1 9281414 WMJLSJGIRVOJPV-KHDXFVPLSA-N 472.592 3.760 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 9536294 CAWUUOXVSUGSOL-NRFANRHFSA-N 480.615 3.932 30 40 JHEB COc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 13730527 ZMDKLVNYPFQPAZ-UHFFFAOYSA-N 452.536 3.643 30 40 JHEB Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4ccccc4nc3n2CCc2ccccc2)cc1 58158393 KKAATWKKTYDDEC-GDWJVWIDSA-N 459.509 3.813 30 40 JHEB CC/N=C1\S/C(=C\c2ccc(OCC(=O)OCC)c(I)c2)C(=O)N1CC 59105081 LFBIOQRMVSPJTN-IRPUWQMBSA-N 488.347 3.545 30 40 JHEB CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)c(C#N)c1C 100959011 URJNHOPDVXXJSX-ATVHPVEESA-N 474.498 3.837 30 40 JHEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)O)C2=O)cc1 101014857 DZACIIQLAURPHA-CLEQQJOVSA-N 464.609 3.956 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1OC 101302535 QMMRPVCSRZZEMN-UMOGQOQMSA-N 488.631 3.671 30 40 JHEB C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 118915706 HCKFPALGXKOOBK-MMIDGCENSA-N 496.575 3.556 30 40 JHEB in-vitro C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 408550364 GNAJQPGHGLVDFV-LICLKQGHSA-N 481.368 3.681 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OC 408874435 BJRSHGTZGYYZRV-NDENLUEZSA-N 456.520 3.846 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC#N 408992611 UILTYBNFWAPKAL-WQRHYEAKSA-N 465.893 3.954 30 40 JHEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409282618 PWQQDKAPONCDNG-UHFFFAOYSA-N 465.506 3.807 30 40 JHEB COC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385122 TUEPEVGEJRQNJY-SSGLAOATSA-N 487.512 3.903 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1 1795486 XFNPDSBOCFHJMN-PHJXOXRPSA-N 495.398 3.727 30 40 JHEB COC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O 3456419 YBCSMPHDOLLAFM-INIZCTEOSA-N 454.527 3.782 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1 4767301 WNOWJXMUURPORJ-JPJOULJCSA-N 477.941 3.619 30 40 JHEB Cn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3O)nc21 8384775 DCCXVABHBQREJG-IFRROFPPSA-N 492.131 3.899 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 8858480 AQNSVOWQEBSBHE-HSZRJFAPSA-N 468.525 3.525 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9361142 DRLJJKOSLPYWIF-BVZFJXPGSA-N 486.572 3.941 30 40 JHEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1OC 12601044 XEUAYGKGYFTNNU-DRGFOCDESA-N 472.523 3.982 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 19358599 UTNWIFITBMKSGE-JOCHJYFZSA-N 454.523 3.669 30 40 JHEB O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c([nH]c(N3CCOCC3)nc1=O)N2 19820046 ITXWWRBKTIUGOH-QFIPXVFZSA-N 470.529 3.963 30 40 JHEB N#Cc1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 22610524 SMHQFGUBHPWENU-UHFFFAOYSA-N 465.600 3.981 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32507478 WIMPHEUVLNNDHJ-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB CC(C)N(C(=O)C[N+]12CC[N+](CC(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)(CC1)CC2)c1ccccc1 101121058 AHZLXNLZHMCESC-SXAYITQESA-N 482.713 3.516 30 40 JHEB COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CCCCC2)ccc1O 102960131 UWLQXYXWWJSOLM-IQGXGYKPSA-N 466.563 3.851 30 40 JHEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C(C(=O)OC)=C1C 408784948 XAQLADMZYCYVSH-HKWRFOASSA-N 462.502 3.571 30 40 JHEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1 409089607 JETYGMGAVRLLCL-XSFVSMFZSA-N 486.571 3.688 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409347330 LUVPDEQVGBOYOU-UHFFFAOYSA-N 452.536 3.581 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(Cl)cc1 409408165 IZVZPYBOKRMTMI-SNHGZMDHSA-N 450.878 3.709 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OC)c2)cc1 9242836 JNJLQAGMYWERFM-NRFANRHFSA-N 450.447 3.879 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)C)cc2)cc1 9424591 VSNFLHVLZJZBHV-HSZRJFAPSA-N 453.535 3.796 30 40 JHEB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)c2)c1 10190362 NZIARKSLWWPNBO-KRWDZBQOSA-N 463.515 3.852 30 40 JHEB Cc1ccc(C)c(C(=O)C[C@@H]2S/C(=N\N=C3\CSC(=O)N3)N(Cc3ccco3)C2=O)c1 12580079 XTBNKKVBFBZNLK-DJUDNFEDSA-N 456.549 3.739 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1 13424098 HKVJLASUVIHRHM-LIJORCRASA-N 469.519 3.542 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O 15952882 VSVVESFCRKIMBV-PGRDOPGGSA-N 453.491 3.557 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634565 RPBLUUIKJJJNIO-QNWGQDPCSA-N 479.421 3.683 30 40 JHEB N#Cc1c(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn2ccccc12 32682317 NHNGKYWAUJLFTD-UHFFFAOYSA-N 457.939 3.996 30 40 JHEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)o1 33718685 NVPJAHGNFNPRBX-UFFVCSGVSA-N 456.367 3.828 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 33834194 GVXNVYPYHZWHLG-MJWYBRSISA-N 488.562 3.504 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310137 YYZAYUMDUOGEAX-PTOKGBLOSA-N 487.043 3.929 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 102369204 HNZSQIKDJQLNRG-MOBKVPTQSA-N 470.591 3.679 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1C 102497837 IDWVWSMJEUXHMW-BUANBSPESA-N 481.593 3.915 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 102931843 ZUCYJXURIUTWGU-MOBKVPTQSA-N 459.458 3.929 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 409062082 NCULWDJJSFARID-CDYFAGBUSA-N 470.503 3.569 30 40 JHEB CN1C(=O)/C(=C\c2cc(Cl)ccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409167337 IGMPFAPCOSSOSW-XFKFKZEQSA-N 457.939 3.752 30 40 JHEB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 409387833 RMUUGKXONXYIBP-PKTZIBPZSA-N 486.480 3.649 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc(O)c1)C2=O 524729317 OEUVPZAJOGHJGY-KPMDBSTASA-N 483.904 3.543 30 40 JHEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2055080 WPMIGNHBABRYBU-FQEVSTJZSA-N 459.539 3.506 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 9069410 FNRRBBNVTGZGJC-AYWGPLOBSA-N 484.980 3.883 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC2)ccc1Cl 9127725 PQHSYIUHVAUVHU-UHFFFAOYSA-N 462.955 3.501 30 40 JHEB CCc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1N1CCOCC1 9207785 RLVYOBDGVGOMOT-UHFFFAOYSA-N 494.646 3.819 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9883055 NHGADIZTNXRBCX-UHFFFAOYSA-N 469.542 3.721 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1Cl 16733703 ULJYHIXOXADDMC-NRFANRHFSA-N 474.941 3.593 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1OC 20188852 JHVFCDZDXZJPOX-NRFANRHFSA-N 456.514 3.763 30 40 JHEB COc1ccc(OC)c(S(=O)(=O)NN=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1 20215665 NTWLDHXICNBDCA-UHFFFAOYSA-N 482.606 3.567 30 40 JHEB O=S(=O)(c1nnc(/N=C(\O)c2ccccc2Br)s1)N1CCc2ccccc21 20486231 UKUVFLMJOZXBKX-UHFFFAOYSA-N 465.354 3.688 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 33629655 ZPZQOUGUJBDTJQ-HNNXBMFYSA-N 469.542 3.834 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)ccc1O 102483698 CBGTVQNAZILGAK-NXLSWJSLSA-N 482.577 3.871 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 102505522 SALNJKULMZVTGN-SBXHHDGASA-N 464.562 3.538 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)ccc1O 409161383 UJHOJOQPTAONGR-JUMVDPBBSA-N 481.574 3.887 30 40 JHEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 8789065 LJRWPDIUIZTLOJ-XQIFPERBSA-N 478.655 3.572 30 40 JHEB COCCN1C(=O)/C(=C\c2ccc(O[C@H](C)C(=O)O)c(OC)c2)S/C1=N\c1ccccc1 9261395 DBBRYIRKIUNCCD-VRJWKODNSA-N 456.520 3.798 30 40 JHEB COc1ccc(Cn2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1 9443049 VYVADYFURWANCY-ITNMUAJVSA-N 498.551 3.686 30 40 JHEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)C1 13141891 DSEMXHQZOZUQJN-IYBDPMFKSA-N 489.981 3.674 30 40 JHEB CCCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 16740942 UIXHTFLFOQDACU-YRUMVWCYSA-N 450.504 3.767 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccc(F)c1 20310238 NZKIQQJCRKMALC-QFIPXVFZSA-N 456.514 3.850 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)c1 32505096 BEZKGQYANIRBMX-SUCZBDQYSA-N 468.522 3.858 30 40 JHEB CCOc1c(Br)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I 59105240 LNPPBNJOGRKCEI-MNKURGEESA-N 481.153 3.984 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(OCC)c21 100909876 BIHJLIUHWYZCSJ-VHXPQNKSSA-N 471.604 3.506 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1 101101151 NCAKETLXUASTAZ-SELCWUDQSA-N 456.296 3.751 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301455 YADTXILTBIDZGA-ORQAUUSJSA-N 471.648 3.685 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319194 AVXRAUXAAJXVIN-WGAFTOFOSA-N 487.647 3.522 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 102169990 SAGXWDABJZNXGV-NPJIAGGLSA-N 494.588 3.571 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 102591571 RYAGBAXCFYWSHZ-MOBKVPTQSA-N 455.507 3.504 30 40 JHEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)cc2)CC1 222636543 OLPQPSORILOWBM-UHFFFAOYSA-N 475.570 3.780 30 40 JHEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3Cl)C2=O)c1 408531361 GUECJRPHJWJUHM-ZDUSSCGKSA-N 450.676 3.713 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409124647 BCNFPZWYQIZVQY-FQEVSTJZSA-N 450.447 3.638 30 40 JHEB CCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1 409175852 VVJWEJPELCJHAO-LPCFMYKTSA-N 451.548 3.792 30 40 JHEB O=C(O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409401665 BRKSJBBLHNVDLG-UHFFFAOYSA-N 478.848 3.971 30 40 JHEB CCOC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(OC)c1)C(F)(F)F 2274814 AHNFRUGMUUGNMZ-SFHVURJKSA-N 487.299 3.956 30 40 JHEB COc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1OC 2397895 RHBVJGLGSBNOAV-MZJWZYIUSA-N 458.522 3.739 30 40 JHEB COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc(C#N)c1=O 3365920 MHIYKFWVEBKMGG-UHFFFAOYSA-N 473.529 3.540 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 9291552 PCYMDNFXDMKXEF-WAIKUNEKSA-N 459.502 3.581 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9358336 PQBBCIYKZNYHJX-DEOSSOPVSA-N 489.528 3.722 30 40 JHEB COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C 9492945 KUNGAXOKBRMEKE-GQCTYLIASA-N 476.323 3.592 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 20029372 HZIZHGGZXXNBFN-OAQYLSRUSA-N 488.968 3.896 30 40 JHEB C=CCc1c(OCC(=O)NCCc2ccc(OC)cc2)ccc2nc3n(c(=O)c12)CCCCC3 20761950 HZIDTZVXHXCTCT-UHFFFAOYSA-N 461.562 3.598 30 40 JHEB biogenic Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1 32506497 LOORBXJPSIKIOK-OLRZEJHZSA-N 497.411 3.741 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cccc(OC)c21 100910362 YNWARMNMAFOTRC-QPLCGJKRSA-N 491.594 3.911 30 40 JHEB CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1 100914960 MAIWVGLDMMNKHL-VJBWXMMDSA-N 485.496 3.646 30 40 JHEB Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)c1 101091981 AGDAGXLOZJCULA-KRUMMXJUSA-N 469.545 3.694 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2cccs2)nc1C 102711563 PIOMNIQRFXRHOI-UYTDBDHRSA-N 470.528 3.935 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1C 102739561 VLZVBASHIQAHPQ-QOJBNDRUSA-N 465.531 3.887 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12 408625357 XQQBNSNCDRBNDL-ZKKFKWFVSA-N 458.857 3.998 30 40 JHEB COC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408789597 KLMQOFDSWMTGDS-FQEVSTJZSA-N 498.329 3.742 30 40 JHEB COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 409159946 CRALHKGXWCORAY-QAPVCMJZSA-N 453.454 3.830 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)O)c1 1531292023 FHMRASXZABFJHW-GHONEHJGSA-N 458.312 3.846 30 40 JHEB Cn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 9089328 GCSQQAIABVXTJK-STBIYBPSSA-N 494.555 3.507 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 9313310 RFWHHQZDLSRNHR-MWTRTKDXSA-N 450.535 3.691 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 12776225 CKLTTZMKESVSSY-JOCHJYFZSA-N 456.539 3.915 30 40 JHEB COc1ccc(N2C(=O)/C(=N\Nc3ccccc3)C(=O)N(c3ccccc3OC)C2=S)cc1 16973689 IFHQHTQPZAIMQH-YYADALCUSA-N 460.515 3.837 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OCC(=O)O)cc1 18195173 ZNVIIQCJQZGLJJ-OAQYLSRUSA-N 459.502 3.830 30 40 JHEB CCOC(=O)c1sc2ncn(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)c(=O)c2c1C 32666468 KACPTSDHICBFBG-WOJGMQOQSA-N 451.548 3.824 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2C)cc1 100820365 MJQBZWXDMDXNRZ-VHXPQNKSSA-N 471.604 3.742 30 40 JHEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1 101158921 VQTZGMNKFIGIAX-NRFANRHFSA-N 459.550 3.825 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1 102506603 GXDRROMJUFTEKI-PGVNHDJNSA-N 466.969 3.978 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1OC 102559092 LKZOHAKBVNADLA-PRPYNDMISA-N 483.561 3.803 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 102736831 DDAYTTLNSFGJJN-JBCNATCCSA-N 453.445 3.682 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46 217456485 LNZBLWBXBJLXEL-DORJJIDWSA-N 482.540 3.751 30 40 JHEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)Cc4ccccc4)CC3)nn2c1C 257201998 AKACKWZUBDMTHH-UHFFFAOYSA-N 459.594 3.530 30 40 JHEB Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(C#N)cc1 409209242 IEJHEPPAWICGNY-WSDLNYQXSA-N 457.465 3.636 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409348008 PPZOTPSOZSWILL-SFHVURJKSA-N 474.517 3.722 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OCC)c1 1531242828 YZUVTPPVZNSZPX-ZMOGYAJESA-N 472.339 3.936 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9008440 XIRDYZGPAIBNRI-SBXHHDGASA-N 482.577 3.866 30 40 JHEB COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1OC 9380236 HCHAPNXIBPCYSL-OPVMPGTRSA-N 453.524 3.758 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C)o1 13127234 KLULFDBANSLZCA-QFIPXVFZSA-N 450.539 3.854 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20233031 COFITUBMMUDHRV-XMMPIXPASA-N 462.546 3.552 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 20234123 WBFYOKXKGPWTGB-LEOXJPRUSA-N 479.504 3.768 30 40 JHEB CN(Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@H]1COc2ccccc2O1 23957192 RRNNTCNBAHRTIC-SFHVURJKSA-N 458.543 3.920 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32503917 KURIDZGEOMUBSX-RRHQZCDSSA-N 485.414 3.846 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl 96299843 BIPLMZBYWXURBX-OAQYLSRUSA-N 466.925 3.999 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl 409126087 ASJLJCXDTYFQNU-LDADJPATSA-N 482.920 3.811 30 40 JHEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\NC(=S)NCc3ccccc3)cc2)cc1 409216673 NRZGULDDFJKDID-YUMHPJSZSA-N 460.559 3.789 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1C#N 409406428 QOUIQLJRAPJOLQ-YKTUVVHCSA-N 461.905 3.940 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(CCO)cc3)C[C@H]1C)C2=O 524730827 YRDFWSDIXCVHNO-OZAJXLCCSA-N 457.910 3.811 30 40 JHEB biogenic Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 2403139 LAJNBPJSTYDHQO-RPPGKUMJSA-N 493.932 3.946 30 40 JHEB Brc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 6473871 UOOKBPIAIRTECH-HYARGMPZSA-N 454.332 3.660 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 9412808 JGMXVHHPJRQDEW-NXLSWJSLSA-N 457.530 3.644 30 40 JHEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 16753590 ILRBCSHJWVWGAK-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147355 OCDYTIGKADAHPG-HHHXNRCGSA-N 479.552 3.657 30 40 JHEB O=C(C[C@H]1S/C(=N/c2ccc(F)cc2)N(CCN2CCOCC2)C1=O)Nc1cccc(Cl)c1 25229353 TYXMSAWJGSXUKX-NUIVBQGBSA-N 490.988 3.772 30 40 JHEB Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 29674700 YRGBYHQVSZHRIV-UHFFFAOYSA-N 457.603 3.991 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 96298273 DASJNMYNMDYRMG-LJQANCHMSA-N 452.536 3.634 30 40 JHEB C/C=C/C=C/C(=O)[C@@H]1[C@@H]([C@]2(C)OC(=O)C(C)=C2O)[C@H]2/C(=C(O)\C=C\C=C\C)C(=O)[C@]1(C)C(=O)[C@]2(C)O 100060293 POOKHYNGUAZJAE-NEIOYTCPSA-N 496.556 3.551 30 40 JHEB biogenic,in-vitro CC[C@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC 409351038 WZMXPPIAWMRRLQ-LBPRGKRZSA-N 493.301 3.775 30 40 JHEB Cc1cc(C)n(CCCNC(=O)c2csc(Nc3cccc([C@@H]4CCCN(CC#N)C4)n3)n2)n1 585293347 FFZZUZWRYRRONN-LJQANCHMSA-N 478.626 3.618 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc12 3295031 BVQZFASHKMJCEB-UHFFFAOYSA-N 459.453 3.980 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)cc1 9783443 AEZSIDIOYQWPSX-UHFFFAOYSA-N 494.642 3.975 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc([N+](=O)[O-])cc1 20309350 ZQJOMQKZYGTBRU-NRFANRHFSA-N 461.474 3.594 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(Cc2ccco2)c1C 35388278 FPGXRIDJFIJFBQ-UHFFFAOYSA-N 479.968 3.668 30 40 JHEB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F 96401228 WOXBQOWRYSWSFU-WOJGMQOQSA-N 473.457 3.635 30 40 JHEB CCCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102471553 NPZDNARJMGIDMA-SLMZUGIISA-N 470.489 3.587 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409063885 FCAMYIGPWUZLLQ-XDHOZWIPSA-N 450.878 3.756 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9185016 LHXDGNHLSIVWBE-AYWGPLOBSA-N 470.541 3.997 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cccc(OC)c1 9270653 SLDSJXAEVHOVIE-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB Cc1nc(NCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c2c(C)c(C)sc2n1 9514919 RSPSHONTHURUIB-UHFFFAOYSA-N 455.515 3.658 30 40 JHEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1ccco1 9619807 DIHDFILTMDJBFF-MRXNPFEDSA-N 454.556 3.758 30 40 JHEB COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)cc1 12041992 XSKLTJHOQXZPKS-UMIMOJHWSA-N 487.968 3.703 30 40 JHEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCC(=O)NC 16681483 BTPHMUWMYFWXPJ-UHFFFAOYSA-N 452.551 3.643 30 40 JHEB CCN(Cc1ccccc1)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 17288185 HSNHINDYBWJNGY-HSZRJFAPSA-N 470.573 3.675 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 20264069 XIJAWHHWGMOJAD-VWLOTQADSA-N 494.588 3.703 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3CCC[C@@H](c4nnc5n4CCCCC5)C3)c2C#N)C1 32894950 RRLCMVXGWQTKSY-DLBZAZTESA-N 452.628 3.881 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 33834286 KKKZJFPTHVGLFC-XORNHQRDSA-N 485.577 3.667 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973726 TWBOFQPYDGXUPH-OADBCFLWSA-N 450.513 3.524 30 40 JHEB Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101309354 NCRLEOWECCYVOT-SJYAKKJOSA-N 464.996 3.637 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102587200 MFHKLQBAEYMFRK-MRJHHRETSA-N 464.430 3.914 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102882854 VIHCJTKUBOMQQN-SELCWUDQSA-N 498.513 3.783 30 40 JHEB C/C(=N/NC(=N)N)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295649 AQPJMCDVXOBJBK-UKMXSTEUSA-N 461.566 3.592 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1 2489252 HFIFFCIULOJSAF-PIIWDFAUSA-N 488.540 3.529 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)c1 8837626 LGKIMWOXOTUABN-HOGKFDNTSA-N 488.968 3.739 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 8898994 RDBMUXHULZJVKY-NHFXJNLRSA-N 461.345 3.747 30 40 JHEB Cc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 9209055 CZAZDBFSAKQOLC-SFHVURJKSA-N 450.568 3.776 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 12391615 WZXCCBSYRXOXJX-LRTDBIEQSA-N 464.478 3.781 30 40 JHEB C=CCc1cccc2c1O[C@@H](CN1CCN(C[C@@H]3COc4cccc(CC=C)c4O3)CC1)CO2 19365916 VSRFRAFEHVKQNN-PSWAGMNNSA-N 462.590 3.741 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 20190910 GVXNVYPYHZWHLG-VIZZQPHQSA-N 488.562 3.504 30 40 JHEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 34860077 FKDXXHIBLIJDAI-HXUWFJFHSA-N 451.464 3.875 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101316972 WUQIXAITWIVZDO-AXFWCQQBSA-N 472.632 3.664 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102524511 ONSOLDFIUWHBER-NPJIAGGLSA-N 478.589 3.710 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC 102558295 RHWLAMBDBRBRSN-HOGKFDNTSA-N 455.507 3.559 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3ccccc3nc21 102920647 MJXGZDBNTSBZFV-SLMZUGIISA-N 470.489 3.669 30 40 JHEB C[C@@H](Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O 409404803 MAUKJICMSQDKSR-OAHLLOKOSA-N 458.430 3.706 30 40 JHEB COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n21 634695 UPNDKKISNSACFU-QDNAUZDWSA-N 471.582 3.931 30 40 JHEB N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCC2 827253 LDRAQQHRVGROSV-UHFFFAOYSA-N 486.402 3.688 30 40 JHEB COC[C@@H](C)n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O 3456421 YBCSMPHDOLLAFM-MRXNPFEDSA-N 454.527 3.782 30 40 JHEB Cc1c(/N=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 6766091 MUZZAZQSEDUYAF-UHFFFAOYSA-N 453.477 3.892 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 8837049 BCZAIHYAFSZQAW-OAQYLSRUSA-N 452.942 3.826 30 40 JHEB C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 8916830 ABQHMMXXEGLJNI-UHFFFAOYSA-N 485.975 3.625 30 40 JHEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 9049522 SKKXDDHKXOYVPZ-UHFFFAOYSA-N 495.561 3.598 30 40 JHEB C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1 12559045 RVNBEBSMGBOGAF-JXMROGBWSA-O 450.456 3.785 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2C#N)c1 12604202 VSDMBEAUXBAZII-UHFFFAOYSA-N 465.531 3.800 30 40 JHEB N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20488702 FQFVRZOCQLVPPS-UHFFFAOYSA-N 476.396 3.696 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1Cl 102856637 JLYXOFGJCAQXLF-MRJHHRETSA-N 458.942 3.731 30 40 JHEB C#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 408751060 VXIKDCOUAMXQSK-UWVJOHFNSA-N 454.078 3.973 30 40 JHEB COc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 408924651 NJRUBUVBOWRKMZ-FYJGNVAPSA-N 472.435 3.725 30 40 JHEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21 409037554 CYJFETRZWKNIRR-ZMIGGIFCSA-N 483.593 3.939 30 40 JHEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409070974 ZULRXNYAMXMEJH-UHFFFAOYSA-N 454.475 3.820 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O 409303196 GOXFRNVDABCYKB-UHFFFAOYSA-N 495.127 3.576 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1 1822070 NNZZWQFIIKDXEN-JNCRKEHCSA-N 487.625 3.811 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4787037 WXDMEXIRLKIVRU-YROCYRMSSA-N 485.577 3.667 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 6498811 JJRXYMXKHLIQFW-HJPURHCSSA-N 482.964 3.574 30 40 JHEB COc1ccc(C(C)(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 8882020 UZUZQALMFILXSH-UHFFFAOYSA-N 455.580 3.904 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 8996581 HDPVAIJZCWENSY-JBCNATCCSA-N 488.968 3.739 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN(C)C 9358326 ICKNRVTULLHQFT-HSZRJFAPSA-N 452.551 3.870 30 40 JHEB N#Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 9402821 SXASAIJQXDCPHN-NRFANRHFSA-N 472.526 3.624 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3C)c(=O)n2-c2ccc(C)cc2)cc1 9424739 AJPFLRTXCPBNQK-LPJLMIKISA-N 465.578 3.966 30 40 JHEB COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 9562674 UDVMBLCNPAZEGT-UVJJCBEOSA-N 483.594 3.777 30 40 JHEB CC(C)N(COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1)c1ccccc1 27525755 ZTPHDNIBWLBJAL-JFLMPSFJSA-N 459.554 3.717 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 37223926 WBFYOKXKGPWTGB-YSZBQJHXSA-N 479.504 3.768 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100913098 PXIXFEBPYQGHIA-GSSCTWANSA-N 458.561 3.859 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl 102524777 HAKPPBXQCZEERA-JBCNATCCSA-N 466.925 3.842 30 40 JHEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cccc1OC 408527564 DYFHDLNZYNGREI-UYRXBGFRSA-N 454.504 3.944 30 40 JHEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408724406 JVLYFMOBSMARMY-LEVVNKFLSA-N 456.252 3.758 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c1 9127175 QRBDXPKRBIGLCC-UHFFFAOYSA-N 467.016 3.985 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1cc(C)n(-c2nnc[nH]2)c1C 9954668 UHPHFSNAHQFBLU-UHFFFAOYSA-N 463.567 3.852 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)C2CCN(C(=O)c3ccco3)CC2)n(-c2ccccc2)c1C 10377443 AVHGJBFABQRFDI-UHFFFAOYSA-N 474.517 3.593 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 13550480 XDHBFSYRDJKCHR-HXUWFJFHSA-N 465.418 3.691 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(C(=O)OC)cc1 20310759 JNLIIQCRTMNDPC-QHCPKHFHSA-N 480.561 3.797 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)n(Cc2ccco2)c1C 22780887 JIEWZVUDWQLDDQ-UHFFFAOYSA-N 488.617 3.984 30 40 JHEB CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118939687 DNSAKUGJOSFARZ-HLNBECJUSA-N 458.595 3.689 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OC)c1O 409210638 KLTMSZISPHJMRS-BKUYFWCQSA-N 464.543 3.751 30 40 JHEB COC(=O)C[C@@H](c1ccc(Oc2ncccc2C#N)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419475 AUCLEAWROVKOQQ-QFIPXVFZSA-N 499.527 3.582 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C(=O)OCC)ccc3n2C)cc1 2717271 CPUKKZCXVFYIDJ-OCOZRVBESA-N 499.614 3.520 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3323431 JTVZKHBHWWIXTJ-UHFFFAOYSA-N 485.635 3.807 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 4763528 LHBZELCOCGQSJR-DYHNYNMBSA-N 468.506 3.694 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 8836977 WUXBHKRPAMLLOW-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8857982 GPQLTRWAYFYBIP-XMMPIXPASA-N 482.552 3.914 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1 8920000 KPKUUINREUEFTQ-HSZRJFAPSA-N 492.601 3.543 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cc(OC)ccc1OC 9270668 UCISMZWCDDXAHU-AYWGPLOBSA-N 470.541 3.997 30 40 JHEB COC(=O)C(C(=O)CSc1nnc(COc2ccccc2Cl)n1C)=C1Nc2ccccc2N1 9671865 BBCXIQMLGNDVDB-UHFFFAOYSA-N 485.953 3.631 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33665086 JWGUDVLLDAQNPN-MRXNPFEDSA-N 481.578 3.703 30 40 JHEB COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@@]1(C)O 72332750 OAJRVYIYUNZSAT-IPJJNNNSSA-N 482.338 3.613 30 40 JHEB C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl 96398883 YZMTYLYFNUMKFB-MTJSOVHGSA-N 473.338 3.759 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1C#N 106765267 CSDVHSJVSVGAOG-XKZIYDEJSA-N 477.542 3.805 30 40 JHEB C#CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC 108001799 HQZUYZDGHYGFPY-JJFYIABZSA-N 498.704 3.954 30 40 JHEB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1OCC#N 408984991 JZKMIIAZTIRSMS-SFHVURJKSA-N 487.379 3.792 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)cc1 409066910 DDVWDDZANCHTER-UHFFFAOYSA-N 481.545 3.920 30 40 JHEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c2ccccc12 2118320 MEKULLDHNMEBJK-NRFANRHFSA-N 451.519 3.965 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9069515 ZBRJHMUUAIWQFY-HOGKFDNTSA-N 456.514 3.606 30 40 JHEB CC(C)OCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21 9185518 GKSXJSSYQQXJEJ-QUPMIFSKSA-N 475.936 3.730 30 40 JHEB C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc(OC)c1OC 9233011 ZJANICDNNSGZCK-CPNJWEJPSA-N 470.572 3.987 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2C1=O 9647632 HFPDCGALAZATHV-UHFFFAOYSA-N 483.452 3.666 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 9672961 BEBQZTNQSLLUQZ-LVWPNOBMSA-N 487.618 3.995 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(OC)cc2)cc1 9846284 VZDVPROJZFKAFR-KJPCCVEBSA-N 468.531 3.734 30 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CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)c(OC)c1 409149049 WKTHYAMBBQZBGR-UHFFFAOYSA-N 471.469 3.798 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409302168 FMDMCDZRXULRAS-CQSZACIVSA-N 472.339 3.934 30 40 JHEB CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O 16681476 GTOJYWRIBOTQCS-UHFFFAOYSA-N 472.969 3.907 30 40 JHEB COc1ccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3ccccc3)n(-c3ccccc3)c2=O)cc1 27515793 NLSARUHIFPAKQO-RGSHQYCDSA-N 453.523 3.699 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C 32508549 WXXBJOWWRMGIQY-ANUZPMASSA-N 451.658 3.879 30 40 JHEB Cc1cc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)nc(C(C)C)n1 35388272 NWFQOUWCXRUPGS-UHFFFAOYSA-N 475.597 3.600 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102871518 FNRMQRZTSAZAGT-MRJHHRETSA-N 464.474 3.944 30 40 JHEB CCOc1ccc(/C=N/N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N/C)cc1OC 104078972 FIDZFIQCFCAXTM-OBWRYYOXSA-N 476.505 3.665 30 40 JHEB 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JHEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCCn4ccnc4)cc3)c(=O)c2c1 20736432 UXUMWOUPRMFDLK-UHFFFAOYSA-N 457.534 3.666 30 40 JHEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCc1ccccc1 20928510 GESKCSZPUCQTDA-OEAKJJBVSA-N 455.492 3.803 30 40 JHEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1 36237454 KJWHNJQPQUPCPP-WYMPLXKRSA-N 476.453 3.889 30 40 JHEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(OCc2ccccc2Cl)cc1 100254719 KPRRGLOWAMLICY-HKUYNNGSSA-N 456.886 3.719 30 40 JHEB Cc1c(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C 100822150 WYJKVCGGRHZWSL-FAJYDZGRSA-N 498.564 3.855 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)s1 102578962 QMJIQASUMWNRES-SELCWUDQSA-N 469.906 3.897 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102737046 SRRBFRJTDOSBMX-KZVIGXRYSA-N 488.500 3.627 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118934116 QEYAEUZKMOAMQZ-CWMLOPAQSA-N 458.599 3.758 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C)cc2C)S1(=O)=O 224587632 ZLBLEUADOSAVNA-UHFFFAOYSA-N 486.590 3.583 30 40 JHEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408823082 CKFHLZUCRFKSAQ-GTWFGUSFSA-N 495.604 3.695 30 40 JHEB C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1 408975763 MVRCCNBKVSPEHB-LZCVXGSNSA-N 450.478 3.909 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])cc1OC 409146653 RWXMOOGRCLBBJH-YXOZVIAHSA-N 483.480 3.838 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 409405617 OVKJFAPDCNTCST-HTUUBCJYSA-N 461.474 3.714 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC 4762521 KJFPVHHVMKYYPC-ZFGLAFRWSA-N 453.535 3.794 30 40 JHEB CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 8857612 OZDPKJILYHGAKK-HXUWFJFHSA-N 472.501 3.694 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@H](C)NC(=O)c1ccccc1F 9263149 GAVSMSNGHSSRHN-KRWDZBQOSA-N 479.581 3.771 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9271655 IGMRKDWSQMTOCX-HSZRJFAPSA-N 461.518 3.877 30 40 JHEB COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 9560085 DAQXYBUOSPNISM-KDOFPFPSSA-N 467.518 3.734 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 11913784 HLAJWIZSXPEGPG-HTAPYJJXSA-N 487.549 3.626 30 40 JHEB C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1)c1nc2c(s1)CCCC2 15968942 LZCHNRIEVYCQHT-CALCHBBNSA-N 475.636 3.653 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 20065451 OTHABKUONCKLIY-XMMPIXPASA-N 464.562 3.729 30 40 JHEB C=CCOc1c(I)cc(/C=C2/N=C(C)OC2=O)cc1I 59484386 ZBOMUVIDOQCBSN-KPKJPENVSA-N 495.054 3.777 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 102529676 QGQKNZQDYFJKCN-YDJIHCHBSA-N 466.881 3.957 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC 408801869 WEQSKGHVKRQHBB-MHWRWJLKSA-N 487.306 3.785 30 40 JHEB CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OCC#N 409327751 MJHKWXHDAOXYST-UYRXBGFRSA-N 469.544 3.542 30 40 JHEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1F 409357389 IUSVGDWYZYKVEG-UHFFFAOYSA-N 466.856 3.794 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O 2971489 FNRMFCXXHGNDLP-YBEGLDIGSA-N 473.348 3.723 30 40 JHEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)cc1 8742708 UDBVOVYXTXONBS-BWORXHKJSA-N 495.342 3.890 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 9210241 XJELAKIOCSYHLC-QFIPXVFZSA-N 455.507 3.660 30 40 JHEB COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 9763427 CVNBWBCVICWHIT-OYCFWJGQSA-N 482.345 3.977 30 40 JHEB N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2c1CCC2 10186897 GZJVUKOFBRVFLJ-UHFFFAOYSA-N 456.014 3.863 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 20191124 IHQYFJGWXZSPLD-HSZRJFAPSA-N 452.551 3.967 30 40 JHEB C=CCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279718 WIPRVJBVIAAVFK-UHFFFAOYSA-N 480.502 3.671 30 40 JHEB C=CC(C)(C)c1[nH]cnc1/C=C1/NC(=O)[C@@H]2C[C@@]3(C(C)(C)C=C)c4ccccc4N[C@@H]3N2C1=O 35269572 YOEIOWQHMDDCDD-YJYLRORDSA-N 457.578 3.847 30 40 JHEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccccc1C 35377282 XJHKXQHYSBPBNM-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB C=CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189991 WNRPXIWHEZFHKJ-UHFFFAOYSA-N 478.603 3.896 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310425 VQNIFMCYTBOZFO-QPBJCBRQSA-N 474.604 3.546 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319289 MAVZOIMYUDSCSF-OZKCNIJVSA-N 485.675 3.994 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102798868 HVJMRCFDTRNUGG-SELCWUDQSA-N 498.513 3.865 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 102874414 KCGVCUMDCCDLKP-AYWGPLOBSA-N 462.525 3.693 30 40 JHEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cccc(NC(=O)c3ccccc3Cl)c1)N2 105628122 UZVSMSCLXHLZRC-QGOAFFKASA-N 464.909 3.512 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1Cl 260731169 CZWRKQBPRIHJDC-INIZCTEOSA-N 473.982 3.943 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc2cccnc12 408744068 YOBVSMHRXWOLBD-QHBIDGPYSA-N 453.321 3.764 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)O)c1 409074323 ZBNARTSNCZKGQA-UHFFFAOYSA-N 481.545 3.920 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC 9379872 UAMRQBSCQRMETK-QFIPXVFZSA-N 455.507 3.636 30 40 JHEB C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1 12900982 FXMJLGJRRAYRID-RLWLMLJZSA-N 452.551 3.583 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1OC 13121389 ZUUQEICJXFPUCD-UHFFFAOYSA-N 463.563 3.763 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)o1 20149986 CCUSPNLYQMZXQA-QFIPXVFZSA-N 450.491 3.635 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 20569531 UEPFSLPRCHOJRL-ZGFCVWDJSA-N 483.561 3.803 30 40 JHEB C=CCn1c(S)nnc1-c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)nc1C 23111111 WTWBZGWIDJKARM-INIZCTEOSA-N 480.619 3.665 30 40 JHEB C=CCn1c(SCc2coc(-c3ccc(Cl)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 29643498 YNWFPKQAMOABBK-CQSZACIVSA-N 450.973 3.967 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32507274 GLMWWCSWPCCPPF-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)[C@H](c3ccco3)C2)cc1 36806152 FEZJFKMHTNJRMQ-CUNXSJBXSA-N 481.512 3.605 30 40 JHEB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 408756526 VYBYMNQEJYBQHT-UDWIEESQSA-N 487.406 3.625 30 40 JHEB O=[N+]([O-])c1cccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1 408762376 KCDIMLZJIZAISZ-UDWIEESQSA-N 487.406 3.625 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 409131444 JMNXKXCMPZDERM-JOCHJYFZSA-N 460.486 3.610 30 40 JHEB CCOC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC 409405292 SZLMEPQUBBUNOT-UHFFFAOYSA-N 457.486 3.896 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCOC2=O)c1 3498028 VEUWXTBDPVJPKV-SFHVURJKSA-N 470.330 3.847 30 40 JHEB CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 4787826 KLLYSJBNQHOMOE-BKAZIGDYSA-N 483.561 3.890 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 9210237 IPJUHDGEERCOTA-RUZDIDTESA-N 494.588 3.872 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ncnn32)c(OC)c1OC 9233261 MKRXKXXUJNWMCC-SZNDQCEHSA-N 450.470 3.859 30 40 JHEB COc1ccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC 9469316 UWIKRRAWPDEBAS-BUVRLJJBSA-N 483.619 3.984 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)cc1C 12273833 XQISZJRYKLLBCN-JVUOWDJMSA-N 469.541 3.797 30 40 JHEB C=CCn1c(SCc2cccc(F)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 12803587 CCGWRNGTSZMQCD-UHFFFAOYSA-N 474.583 3.583 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cccc(S(=O)(=O)N(C)C)c1 13127970 BNONIFPPLROYJN-UHFFFAOYSA-N 462.572 3.725 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1 13134767 VJLPDOGOEWGNFI-JTQLQIEISA-N 453.640 3.991 30 40 JHEB CCOC(=O)c1cc(C#N)c(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc1C 32882001 MVNUJPPKADWHKR-UHFFFAOYSA-N 452.536 3.686 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408566838 PJINQQHFFGBCIO-PJXYCGMHSA-N 469.925 3.968 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)NCc3ccccc3)c(OC)c2)SC1=S 408574833 MXOXMSSBQROAEA-MOSHPQCFSA-N 454.573 3.778 30 40 JHEB C[C@@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409403701 IZHRGWWZYWCUIS-OAHLLOKOSA-N 458.430 3.706 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)nc1 4082499 CYBOEDAWKQPSDY-SRZZPIQSSA-N 477.296 3.966 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccs1 8836598 UPRBHCNYOOTBPA-ASBZNUFUSA-N 473.595 3.633 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 8838148 ZGRNGYXOGJNVNU-XMMPIXPASA-N 464.562 3.776 30 40 JHEB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2 8882814 SRFOCEJVXTXVPH-LJQANCHMSA-N 459.955 3.698 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C 9160750 XOJGFDICABVXEC-QFIPXVFZSA-N 494.523 3.812 30 40 JHEB Cc1cc(C)nc(N/N=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccc(Cl)cc32)n1 12558960 QQCJOLBMPQAULV-VFCFBJKWSA-N 452.877 3.687 30 40 JHEB C=CCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 16758541 HBHIEMMZKLMFMJ-MRXNPFEDSA-N 496.658 3.770 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303754 JEKVENQVWODFJR-KONZYGLOSA-N 473.378 3.977 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 102509999 KTQSXLOTQULFHQ-HFEWCJDKSA-N 481.593 3.699 30 40 JHEB N#Cc1ccc(N2C[C@H]3CN(C(=O)Cc4c[nH]c5ccccc45)CC[C@@]3(CO)C2)cc1C(F)(F)F 1548366548 CVNAACLRBVIOLF-CLOONOSVSA-N 482.506 3.948 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2106876 WONPPVHNQVJAGF-SQWSFHKJSA-N 454.935 3.519 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2391585 LZXXIOPNSJOPJH-RWPZCVJISA-N 470.533 3.898 30 40 JHEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)s2)cc1 2652227 OPEJEHAHEPCLRA-UHFFFAOYSA-N 460.544 3.559 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 8742672 AWYBTEGTAHWYAK-HXUWFJFHSA-N 450.447 3.792 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9009198 ZXSNQQAIKRUBPL-MZNJEOGPSA-N 462.546 3.715 30 40 JHEB C=CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9591486 OYJQOPXJZOKPKW-HXUWFJFHSA-N 456.545 3.573 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)CC1 12567358 DROVQMAIXZFKPF-UHFFFAOYSA-N 495.988 3.937 30 40 JHEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@@H](C)c1ccccc1Br 12783340 LZSQVKIDHSXLEI-NPMXOYFQSA-N 468.351 3.791 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 32506751 IEPHAFFLRWIVOW-FBILQTODSA-N 499.839 3.947 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32634689 IAEIFYDOODHNNW-XWGOGYMWSA-N 471.387 3.674 30 40 JHEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639293 IRIXRQQIMXTJSS-PTTFWAKNSA-N 451.795 3.504 30 40 JHEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1 100184505 KGVCOLBTJYGJPA-APPAOHSRSA-N 455.536 3.852 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973847 JCGOYXSATUDJMW-PZDISWOBSA-N 450.925 3.598 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102377922 CQCIVRZETATCLL-SBXHHDGASA-N 482.552 3.675 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 102888053 ALPVOZXHDPAZEO-MRJHHRETSA-N 498.944 3.622 30 40 JHEB COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I 408751128 WWEOTNLXWXJGNC-FMQZQXMHSA-N 477.056 3.812 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1 409349944 WQJCVRSWRBTFJG-INIZCTEOSA-N 451.552 3.695 30 40 JHEB CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br 409407175 LMNLVADUHNKLJE-TXFQPVFDSA-N 498.171 3.760 30 40 JHEB CCC(CC)NC(=O)c1nnc(N2CCCN(c3ccccc3C#N)CC2)n1CC[C@H]1CCCCO1 1545909281 AJXDZHNXZODXBH-HSZRJFAPSA-N 493.656 3.744 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 2072111 FYBIAMJXXMOOAF-BCHFMIIMSA-N 493.556 3.961 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 6193532 OAKVWEHMUXSGCJ-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB C=CCc1c(OCC(=O)NCCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792448 OAHNWJMVMNVSQP-UHFFFAOYSA-N 455.514 3.852 30 40 JHEB biogenic O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 9173153 QOBACYUXJDRWJA-JBCNATCCSA-N 458.917 3.623 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC 9243966 WJYHPPVESKMKSE-HSZRJFAPSA-N 469.534 3.963 30 40 JHEB CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1 9763543 IFZXQCMJCNKBAP-HZYJKNPPSA-N 459.543 3.543 30 40 JHEB CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc(OCC)c1OCC 12378164 VSPSAKFUKBEPIT-UHFFFAOYSA-N 457.552 3.973 30 40 JHEB CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O 12797672 NMAXDMODPNNRNB-MKNVGELUSA-N 493.532 3.616 30 40 JHEB Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 13424587 FSGFGGBRPZHXFP-UHFFFAOYSA-N 484.563 3.845 30 40 JHEB Cc1ccc(S(=O)(=O)/N=C(/NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 14729840 YFFOILHFFBJCQB-UHFFFAOYSA-N 462.579 3.872 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(Cl)cc1 15906661 YNTUXYZQIFYODX-SGWCAAJKSA-N 455.861 3.557 30 40 JHEB Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)nn1-c1ccc(Cl)cc1 18525742 IHFRIKHZEDSDJD-UHFFFAOYSA-N 468.922 3.606 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 20150194 ZBKKWGGQPGNPEQ-IBGZPJMESA-N 472.567 3.978 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)n(C[C@@H]2CCCO2)c1C 22799004 KZZGUHUABGDVKV-SFHVURJKSA-N 476.046 3.627 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)n2)n[nH]c1=S 23041932 NGQFMVFCTIKEBR-CQSZACIVSA-N 454.581 3.704 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409282092 MMGPRDCDTBBXET-ZDUSSCGKSA-N 458.312 3.680 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409360696 PNCNEGXFEBPPMU-KRWDZBQOSA-N 493.589 3.863 30 40 JHEB CCOc1cc(OCC)c(C(=O)c2ccccc2)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406439 JXGPXLSHQUVBPF-BYIOMEFUSA-N 458.514 3.856 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC)c1 1531233932 AJOUMGFYLLJIHS-FSJBWODESA-N 458.312 3.546 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)nnc12 2655966 WWBXTKSXRWAUSA-UHFFFAOYSA-N 475.361 3.971 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9008018 MILAUIAZPCBJKC-JBCNATCCSA-N 458.580 3.919 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC 9272624 IJTASIIXOYQBDR-JOCHJYFZSA-N 455.507 3.636 30 40 JHEB Cc1cc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)ccc1Br 13568724 XEEQTGKZZPPEHE-UHFFFAOYSA-N 450.339 3.969 30 40 JHEB O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 13570628 QCFNGYMAVUOMCS-SJLPKXTDSA-N 466.342 3.759 30 40 JHEB CC(C)/N=C1\S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C(C)C 101772068 IKBFEJPXJAWXFN-STGLLQLASA-N 459.353 3.737 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 102868273 DHNVITJJJFWSJU-HOGKFDNTSA-N 455.507 3.646 30 40 JHEB N#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@H]45)[C@H]3C2=O)sc2c1CCCC2 103520537 BOGPDTNBBYAQKN-BMVSFYCISA-N 488.525 3.581 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242620143 PUTYMUPCTAJNCA-DBXWQHBBSA-N 453.919 3.881 30 40 JHEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1cccc(OCc2ccccc2)c1 408735360 OKWFKUZISRFQBD-ZXVVBBHZSA-N 473.581 3.724 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC 408807097 CARGJSSUQYXJFF-LICLKQGHSA-N 499.386 3.918 30 40 JHEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CCCC2=O 409075460 VSECVIPIXOWECT-UHFFFAOYSA-N 473.909 3.692 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409278125 CZNCBAAYKPKTDD-UHFFFAOYSA-N 451.664 3.871 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1 409316866 MVRODJDHXIUKNK-UHFFFAOYSA-N 477.746 3.511 30 40 JHEB COc1ccccc1/C=N/n1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21 2248195 WFGOELJDXCEVRI-MUFRIFMGSA-N 450.502 3.988 30 40 JHEB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1C 8775486 VUPYPPGAFRMCSS-HXUWFJFHSA-N 497.617 3.763 30 40 JHEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)c1 8790932 UZPDFYPJJPCRAZ-VVNKCDPRSA-N 489.480 3.641 30 40 JHEB biogenic C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 8916668 JPBPQZXOKLVHMJ-UHFFFAOYSA-N 482.012 3.794 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 9240693 QXQIGQNACAWQSE-NHFXJNLRSA-N 473.913 3.630 30 40 JHEB CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)ccc1O 15920420 VZSVTSPGXZNVQD-HSZRJFAPSA-N 450.491 3.808 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 16729470 XYBDPEHYRPVWSL-XMMPIXPASA-N 498.551 3.534 30 40 JHEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)c1c([nH]c(=O)[nH]c1=O)N2 18200286 MKBYGLGQXHYGKT-ZBEGNZNMSA-N 475.448 3.982 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC 20177238 KULNVWVBYVBWKQ-UPNLOYSTSA-N 471.550 3.659 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 32506388 PAFNQQZPGWMIFR-XFPTVMCVSA-N 468.522 3.940 30 40 JHEB C=CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1nc(-c2ccccc2)cs1 40009443 GTZUIVUJGZLRBE-UHFFFAOYSA-N 496.658 3.644 30 40 JHEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 100918698 DBALLUNYDSGESE-LRJXLTTPSA-N 495.582 3.917 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310563 FOMKZOPWWJEXLW-MQKPDVAZSA-N 488.631 3.718 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)c1 102714466 GWZYUDMIRXCKNX-MRJHHRETSA-N 450.447 3.635 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102771149 ZVUYFBHLURVUES-FYPOKDMHSA-N 486.572 3.785 30 40 JHEB COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218125954 IBPSWPNOIPLOEP-WOIUINJBSA-N 465.955 3.751 30 40 JHEB CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccc(Cl)c(Cl)c1 226063434 FSOTVYFUQXXTLZ-UHFFFAOYSA-N 452.363 3.949 30 40 JHEB C#CCOc1c(I)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OCC 409084927 NMBUGQHYQLNUEG-ATVHPVEESA-N 494.329 3.927 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 8834155 LECZNCLLRPIXRY-MIMOMMJQSA-N 450.563 3.613 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 9042075 IPHCVTFAYWHHOA-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB O=C1CCCC2=C1[C@@H](c1ccc(OC(F)F)cc1)c1c(n(Cc3ccccc3)c(=O)[nH]c1=O)N2 9508452 VXXVBPYDXXNKMO-LJQANCHMSA-N 465.456 3.751 30 40 JHEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2F)c([N+](=O)[O-])c1 9714868 OTRJEGJIBJRFQN-WSDLNYQXSA-N 458.427 3.679 30 40 JHEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1 12528811 PQYPCSTVUPOCIK-XMMPIXPASA-N 488.548 3.666 30 40 JHEB C[C@H]1C[C@@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 13810243 KSUCAOVDWMLSGP-GASCZTMLSA-N 458.967 3.887 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1 32507290 KMPIDSXUIMBFNX-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1 32507490 JVZOANWXCBUJKQ-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 32945232 OAZMZTYDXVXCNY-UHFFFAOYSA-N 489.619 3.679 30 40 JHEB CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(C#N)cc2)c1 58064263 QJPMGFQCWBQGMC-RPWUZVMVSA-N 456.458 3.956 30 40 JHEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102501590 RBCOVIBVXVTVLF-ZHHPLPSFSA-N 483.996 3.550 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 102928108 HLZDMGNPZOPVCU-MOBKVPTQSA-N 464.953 3.817 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1 107905751 SSTHIBKOZLHZKO-UHFFFAOYSA-N 473.961 3.960 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1OCC 408896731 HQTGSPSLQRQURK-ATVHPVEESA-N 483.318 3.835 30 40 JHEB Cc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc(C#N)c(C#N)nc32)cc1 1320775 KOQVTKGJJYOONO-UHFFFAOYSA-N 462.922 3.600 30 40 JHEB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(C#N)c4)c(=O)n2C3)cc1 4260280 AIGIPHITNHSBTO-AZUAARDMSA-N 483.528 3.632 30 40 JHEB biogenic,in-vitro CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 8682481 HIAKOZJWUIGOAF-WLSHBCHJSA-N 457.602 3.893 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C 9159025 BORBOWXFMRBBLY-AATFJMSOSA-N 496.548 3.566 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2-c2ccccc2)n(C[C@@H]2CCCO2)c1C 9205800 QPZYWACPWGHTPN-IBGZPJMESA-N 450.568 3.776 30 40 JHEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C1 9883194 LPKLSLANWOIVMQ-SZPZYZBQSA-N 494.661 3.573 30 40 JHEB CCCCOc1ccc(/C=N/O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC 13129740 QMYQJZRZQCPDBC-LVBKAMOWSA-N 453.583 3.958 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 20100198 CEKJHEYIJIBKDS-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 20929089 BTNNWDPJBXHIOD-PTGBLXJZSA-N 457.577 3.807 30 40 JHEB C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@@H](C)CCC[C@@H]2CCC(=O)O2)[C@@H]1O 36372345 VJQJWFGRYRQFRH-ZSUDNKLFSA-N 481.633 3.716 30 40 JHEB C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 89643278 PQQPYYANHKJZRB-UHFFFAOYSA-N 456.637 3.895 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOCC)cc1 100873341 STARUIMLSLQDLD-IZHYLOQSSA-N 485.631 3.843 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 102888051 ALPVOZXHDPAZEO-JBCNATCCSA-N 498.944 3.622 30 40 JHEB C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN(Cc4cccc(C)c4)C3)nn2c1OC 257235203 GWWQFEPXCCZMOM-JOCHJYFZSA-N 461.610 3.969 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(C(=O)O)cc1 409020814 UESGQTRBQIHUDN-MOQBIBIASA-N 470.503 3.869 30 40 JHEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409357015 ICTYPQCTJBNNNH-NSHDSACASA-N 494.729 3.731 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)ccc1OCc1ccc([N+](=O)[O-])cc1 1058629 JEQXBWDNOYTPNI-IGARODGPSA-N 473.485 3.714 30 40 JHEB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 2796794 JEQXITFJMLTRIT-HXUWFJFHSA-N 459.930 3.711 30 40 JHEB COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O 3646334 RPSBFFVGMBOZLP-MRXNPFEDSA-N 470.312 3.655 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(OC)c1 9045374 OQZHWIQJODAQQJ-UVDRRRQGSA-N 476.577 3.805 30 40 JHEB Cc1cccc(/C=N/N=C2\NC(=O)[C@@H](C(C)C)S2)c1OS(=O)(=O)c1ccc(Cl)cc1 9090314 DCYANGSQGJEISV-NMONLQQWSA-N 465.984 3.994 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13506509 LWRCEOHFIFZWKF-QHCPKHFHSA-N 469.607 3.691 30 40 JHEB CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 15722248 RNPDUXVFGTULLP-VABKMULXSA-N 475.630 3.732 30 40 JHEB in-vitro COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc(OC)c1OC 18082911 WYFQVTKCWMTSFR-FATZIPQQSA-N 463.534 3.960 30 40 JHEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198241 OEBZKNYURFOXKH-BSEYFRJRSA-N 492.532 3.737 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc([N+](=O)[O-])c1 20219773 JUUKEWXMJNWKSH-QHCPKHFHSA-N 491.548 3.861 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCC[C@@H](c4nnc5n4CCCCC5)C3)c2C#N)C1 32894949 RRLCMVXGWQTKSY-IAGOWNOFSA-N 452.628 3.881 30 40 JHEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 102721171 JRNIOCGMLITFKD-AYWGPLOBSA-N 450.535 3.565 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1OC 102879648 FLRWEMWRKOBKED-HOGKFDNTSA-N 455.507 3.561 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1 225925350 GTVJQRKTHMOADO-UHFFFAOYSA-N 471.634 3.796 30 40 JHEB COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408567291 QVOUCCIHZPPMIT-FESMNKHTSA-N 484.512 3.668 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408611827 WUESSBYAONWKDV-UHFFFAOYSA-N 461.305 3.581 30 40 JHEB C=CCOc1c(I)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC 409078961 JPEPTMMIYSXFFB-UVTDQMKNSA-N 472.348 3.722 30 40 JHEB O=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1)N1CCOCC1 3253409 QITRUCJZUUIMPG-XIEYBQDHSA-N 496.614 3.820 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC 4789563 WOEREEYUBHDLOJ-VQUVXCFPSA-N 471.550 3.660 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9008019 MILAUIAZPCBJKC-MRJHHRETSA-N 458.580 3.919 30 40 JHEB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)c1 9847548 FFWGJKHAWOJVRZ-UHFFFAOYSA-N 481.603 3.785 30 40 JHEB CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2c1 11617325 PGJBJVMVCVOTPW-UHFFFAOYSA-N 483.575 3.765 30 40 JHEB COc1ccc(/C(C)=N/OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)cc1OC 12528870 FDURHJVADBAVOW-MUFRIFMGSA-N 457.494 3.730 30 40 JHEB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1 12563689 IKVGYRPONIECHV-UHFFFAOYSA-N 488.613 3.974 30 40 JHEB C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1 13806318 RNFXAPOQRJSASY-KIUYGIQQSA-N 485.996 3.933 30 40 JHEB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 19848726 NZBKCDSURFLEBY-UHFFFAOYSA-N 472.320 3.857 30 40 JHEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 20310496 LFABIFMLPWQKEN-XMMPIXPASA-N 478.589 3.909 30 40 JHEB COc1c2c(cc3c1[C@H](C#CCn1c4c(c(=O)c5ccccc51)CCCC4)N(C)CC3)OCO2 20411136 JIBXPYQFOXKUME-QHCPKHFHSA-N 456.542 3.850 30 40 JHEB biogenic COCC/N=c1\scc(-c2ccc(O)cc2O)n1/N=C/c1ccccc1I 22327235 ZKZGBGKQKMUAAZ-YQGQAXFOSA-N 495.342 3.662 30 40 JHEB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 59523067 JCWWWNFBAYGHSH-DIJQYYNWSA-N 460.512 3.721 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C 102520216 IXAQRZNILVMBQL-ZHHPLPSFSA-N 484.980 3.801 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1F 102754561 SWOGMNWGBAVLBD-JBCNATCCSA-N 453.445 3.682 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102803696 OXBPIPKIEZQNNE-NHFXJNLRSA-N 466.515 3.791 30 40 JHEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(=NCc3ccccc3)nc(N(C)C)[nH]2)o1 408718246 FFRWNPRNSFIYBU-CVKSISIWSA-N 488.508 3.594 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC 408809691 HSANCRLJJUNUCO-UKTHLTGXSA-N 489.709 3.790 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)S2)cc1 408965771 LVWKIHVRGAYUGW-CXUHLZMHSA-N 463.309 3.813 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1 409062700 ZGRUWQYGEQZURE-RFEMQEGKSA-N 454.504 3.949 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OC)c1 409296382 HNPSNOFGRYWIFB-CYBMUJFWSA-N 458.312 3.544 30 40 JHEB COC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409299295 ZGGBXXHDYXYGDP-UHFFFAOYSA-N 488.338 3.725 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409343360 GZAVJJDXEKGACR-HNNXBMFYSA-N 456.597 3.759 30 40 JHEB C=C1[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](OC(C)=O)C=C[C@@](C)(O)C[C@H](C)CC=C[C@@H]3[C@H]1O 1529050374 NAEWXXDGBKTIMN-RCFMFRFBSA-N 493.644 3.738 30 40 JHEB COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=C(C#N)[C@H]1c1ccc(C(C)C)cc1 2051429 VKZJERGLTYMWTL-AKKXDVJXSA-N 499.636 3.757 30 40 JHEB CC[C@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@@H]2C1=O 2297014 OEFRLQLJAMIXFP-JTHBVZDNSA-N 467.477 3.705 30 40 JHEB N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 2301758 LZNMHRJGVGRROF-XMMPIXPASA-N 476.584 3.922 30 40 JHEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1 6143477 DXINSLKYPIWPAY-QHCPKHFHSA-N 452.526 3.743 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C/c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1OC 9158281 IHOWSVUUTQRAEZ-UYRXBGFRSA-N 484.603 3.998 30 40 JHEB NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1 12500194 ATHRHSRBXUPWDM-WSDLNYQXSA-N 468.520 3.602 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 33432557 HUQNABLNLSLHNP-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 48303604 FFIFIBADBFLDSV-XYOKQWHBSA-N 466.559 3.930 30 40 JHEB C/C(=N/N=C(N/N=C(/C)c1ccc(O)cc1)N/N=C(/C)c1ccc(O)cc1)c1ccc(O)cc1 100930560 IZEWNFFEMGMKCF-WNGWPGNBSA-N 458.522 3.911 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102603146 PADBPYBFUDDVBO-NHFXJNLRSA-N 479.514 3.643 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 408726803 CJFVOCOBPCSBCK-ZKKFKWFVSA-N 458.857 3.998 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(OC)c1O 408978392 ZGIXMRBKOHTXBV-AFUMVMLFSA-N 467.505 3.913 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)o1 409137159 VJGWNLSCIZHDON-HKWRFOASSA-N 473.576 3.624 30 40 JHEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O 409185557 MKZHWPIMXUZIIK-HZHRSRAPSA-N 492.553 3.944 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409334320 WUVAIZXSYHOTJQ-HNNXBMFYSA-N 456.597 3.759 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409355437 CKWKHMHFBSDMDL-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB NC(=S)N/N=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 409383775 GKJNGASCNXXVCA-FBCYGCLPSA-N 488.161 3.866 30 40 JHEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O 1138610 JZBMBKNHMQGWKG-LDADJPATSA-N 457.504 3.962 30 40 JHEB N#C[C@@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 6150931 UFQSVCWHWLRCKP-DEOSSOPVSA-N 469.570 3.995 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 9520002 IXVAVZCUSOQYEZ-UXABEGIHSA-N 451.435 3.554 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 9584907 OLIJOAKWCRMJRR-UHFFFAOYSA-N 477.590 3.975 30 40 JHEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 9613173 TZBIRGQNWKJAFY-HYARGMPZSA-N 456.480 3.859 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)CC1 12989381 BDEAMFODCSZWOW-JOCHJYFZSA-N 457.983 3.880 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 22749428 MKSDYYPRARAJIT-AREMUKBSSA-N 452.558 3.764 30 40 JHEB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 32907001 LCIJQAXKHVAPJH-FQEVSTJZSA-N 472.567 3.686 30 40 JHEB C=CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279714 LANGAHPEXLGMOQ-UHFFFAOYSA-N 480.502 3.671 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3cn4ccccc4n3)C[C@H]1C)C2=O 604405591 RJNKKYDEMGQUSK-PWECECGKSA-N 481.936 3.644 30 40 JHEB biogenic CCOC(=O)C[n+]1cccc(-c2nn(-c3ccccc3)cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 3188424 NQXTYGBDUSDXGY-JLPGSUDCSA-N 479.516 3.734 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 17180131 QLUJEBAEWMHFFJ-JOCHJYFZSA-N 485.533 3.644 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2OC)cc(OC)c1OC 18198156 KLTOLVBKJJVGJH-LFVRLGFBSA-N 492.532 3.737 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 22575097 VUVUGNDHVZCSHV-SANMLTNESA-N 481.980 3.781 30 40 JHEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1 25179925 PJMMPABJTXYTKF-NRFANRHFSA-N 456.970 3.798 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 25637685 QFAPLTKNDUFJHC-UHFFFAOYSA-N 488.613 3.731 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 32504932 GSWMEGJCKZDLEQ-PPFPCCQSSA-N 464.996 3.501 30 40 JHEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)cc2)C1 36627996 PHGOTBNBDXLJLR-INIZCTEOSA-N 480.546 3.975 30 40 JHEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 59536707 GKZBFMPMGOFLLR-LSHDLFTRSA-N 487.338 3.836 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 100972982 QMBPKYGNORHLIL-FOFUNRBPSA-N 475.567 3.592 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 102516236 ACEGQXNHYKZKPU-NPJIAGGLSA-N 494.588 3.581 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccco1 104200430 ALVNCIQERKBVMM-LFVOPCPISA-N 465.333 3.730 30 40 JHEB COC(=O)c1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 408978132 YHGDZUCUCHYJJN-PWDRKSFLSA-N 471.513 3.637 30 40 JHEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409356804 HNBQORPRJCHRLX-UHFFFAOYSA-N 468.535 3.569 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409402411 FCNIZFYQPNCMHJ-HTUUBCJYSA-N 461.474 3.714 30 40 JHEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 2622427 YACXUWCRWRQJIE-UHFFFAOYSA-N 454.581 3.529 30 40 JHEB CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nnc1-c1ccccc1OC 3379191 HXFZPJBTYLPLGQ-UHFFFAOYSA-N 465.535 3.557 30 40 JHEB CN(C)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 95537678 OMRORYAUVFEJDU-UHFFFAOYSA-N 456.187 3.682 30 40 JHEB CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCCCCCC(=O)O)C1 100157024 JEPMSCREZUOBIG-UHFFFAOYSA-N 468.550 3.510 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)cc1OC 102433345 FODCHVBFTPLBIW-ZHHPLPSFSA-N 469.534 3.869 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102515230 LUKUZVAHHWCKLS-NPJIAGGLSA-N 478.589 3.710 30 40 JHEB COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(C)/C=C/c3ccc(N(C)C)cc3)C2=O)cc1 102766673 HVPJMPGVPQDOKI-DUHBRZJWSA-N 465.579 3.740 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1 408702604 LGFITSDSNPDLMA-NRFANRHFSA-N 454.479 3.997 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OC 409136095 RVOASYKQQKEMAV-DEDYPNTBSA-N 494.544 3.892 30 40 JHEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c1 409346032 MTMQYYVGMHNZIX-CJLVFECKSA-N 479.558 3.763 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC#N 409409116 SUGDECKGAATYPF-LWWSYDQCSA-N 478.730 3.545 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n(C[C@@H]2CCCO2)c1C 8860855 OCJYVEOENNFZGZ-UNMCSNQZSA-N 464.566 3.702 30 40 JHEB C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@H](C)O1 8871153 RRFQSTHCJTWXSZ-AUSJPIAWSA-N 456.955 3.935 30 40 JHEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9065422 INQUHHWSODULMG-JBCNATCCSA-N 485.378 3.997 30 40 JHEB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1 9095794 IZSLFBYLXCBGLD-UHFFFAOYSA-N 460.346 3.899 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9359591 HORCLTGDLQTLCR-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9491293 CYHSSENNVOEMEA-FQEVSTJZSA-N 471.623 3.885 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC 20595661 WOEREEYUBHDLOJ-UPNLOYSTSA-N 471.550 3.660 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 32634124 KJPWSYCHWRWARQ-FBILQTODSA-N 455.388 3.838 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 34837225 HWBBJBHNUNXGHM-MRXNPFEDSA-N 451.552 3.695 30 40 JHEB Cc1cccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)c1 408960147 CLAUQIXQHKHWTP-HMAPJEAMSA-N 460.559 3.700 30 40 JHEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)ccc1OCC(N)=O 408961714 DOXPOWRABAQUFJ-OVCLIPMQSA-N 452.319 3.758 30 40 JHEB COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C(=O)NC2=S)cc1 409008749 DWTQFBDCMCNKRV-LPYMAVHISA-N 456.527 3.806 30 40 JHEB COc1cc(C(=O)Oc2ccccc2C=Nn2c(C)nc3ccccc3c2=O)cc(OC)c1OC 409135840 QVAQRMPWHUMHRT-UHFFFAOYSA-N 473.485 3.832 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(OC)c1 1531205221 ALJHMFXMHDWCNO-ZMOGYAJESA-N 455.312 3.905 30 40 JHEB C[C@H](Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O 1531384742 MAUKJICMSQDKSR-CAUYNWHBSA-N 458.430 3.706 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1 2137119 LUHVWPYPTCDYKU-XNTDXEJSSA-N 455.605 3.884 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc1 8837714 VGYFGAUMFMQNPJ-MOBKVPTQSA-N 464.518 3.823 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1 9273572 CRUYEMASNWMCIT-QFIPXVFZSA-N 470.953 3.649 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC(C)C 9431959 BGAKCQUCZLKOFL-MHZLTWQESA-N 458.514 3.840 30 40 JHEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCCC2)c1 13521997 GXKPEIZMTGOSFC-UHFFFAOYSA-N 492.981 3.509 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 16700260 MDMHVZGAIOZRMH-HNNXBMFYSA-N 485.499 3.991 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20229364 HBZDACOSHHRLEI-XMMPIXPASA-N 480.536 3.691 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)n2)n[nH]c1=S 23041877 UUXFYLYLUFVDSW-UHFFFAOYSA-N 474.637 3.726 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 34897900 SRLFLCNNAWACOZ-LJQANCHMSA-N 463.607 3.715 30 40 JHEB COCc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)sc2cccc(F)c12 35421587 VCMLKFZGLKOPBF-UHFFFAOYSA-N 461.540 3.910 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 101313292 YTJGBFYMXKYPHA-MRJHHRETSA-N 485.378 3.997 30 40 JHEB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)cc1 104817920 HZAYGPPNEJUQSY-VQTJNVASSA-N 483.590 3.742 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC(=O)O 408771213 DQMGZQHWXPNYFP-WOJGMQOQSA-N 484.892 3.597 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 4766898 LNFJWNBQGAWCKO-BAXPTACRSA-N 476.913 3.813 30 40 JHEB CCOc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc(I)c1OC(C)C 8397753 ILPMVGXOHLWAAR-DHDCSXOGSA-N 467.307 3.992 30 40 JHEB C=CCNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 8629193 DCJVCHKHKWQDEE-SAPNQHFASA-N 457.486 3.596 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9354319 CLSVPYFVJNJMBU-HXUWFJFHSA-N 450.403 3.681 30 40 JHEB C=CCn1c(=O)c(CCC(=O)N2CCN(c3ccccc3O)CC2)nc2cc(C(F)(F)F)ccc21 9410953 ACXXMGRMUCVQIR-UHFFFAOYSA-N 486.494 3.588 30 40 JHEB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 9426756 ZDFIKWHLSJLEJR-UHFFFAOYSA-N 484.582 3.678 30 40 JHEB COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1 17186366 NDXIMVGZUPERNZ-WQEJZQBCSA-N 469.544 3.558 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20263225 VHGIFZIMKCAMAC-JOCHJYFZSA-N 456.539 3.915 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C 20561858 RAANMZJSQKEBOM-XUEUYAKLSA-N 455.551 3.578 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1 101062548 RWHPVKPSPACSEH-WOOAAIBNSA-N 467.323 3.553 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 101313758 YXNDBZZRZNEVEA-FYPOKDMHSA-N 476.573 3.948 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC 102550425 DJNIMWGVWVRTNA-ZHHPLPSFSA-N 469.534 3.807 30 40 JHEB N#Cc1ccccc1COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1 108844081 HEZLKGFNWGJGLR-UHFFFAOYSA-N 477.542 3.880 30 40 JHEB COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 9306031 NNRACLAIDVLHFN-UHFFFAOYSA-N 453.593 3.957 30 40 JHEB COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)[C@H](c3ccco3)C2)cc1 9662669 WDXDKSFRJJUKND-QFIPXVFZSA-N 486.484 3.675 30 40 JHEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc(C(N)=O)cc2)cc1OC 13008660 LTGDOWKBDMAPBG-XAYKGCCJSA-N 450.535 3.580 30 40 JHEB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)OCC(=O)N(CCC#N)c1ccc(OCC)cc1 14095944 NMRWAARVXFZGJR-HSZRJFAPSA-N 498.555 3.682 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 15304295 FNHQEYMREDRGCH-ZUNHGIIWSA-N 453.451 3.540 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 20561048 QELDAYDXUHGIPF-WOVYWWTOSA-N 476.913 3.814 30 40 JHEB N#Cc1c(COC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cn2ccccc12 32899356 FDKYWMIABXFMJH-MRXNPFEDSA-N 457.939 3.608 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 33834419 DAAMAGMFLCQUQU-RDBACFOTSA-N 477.941 3.620 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 102169264 ASJYINSBEJOXTD-IUKMQXEJSA-N 493.604 3.569 30 40 JHEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 106340706 SWDNLVJVNOMMMY-BHIFYINESA-N 455.470 3.556 30 40 JHEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1 138925459 VCKGNFRKNFQYAT-AWEZNQCLSA-N 462.333 3.666 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1C 408594775 BHYJYFGBQYTFBU-UHFFFAOYSA-N 471.533 3.754 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 408780679 HVWUSIMQZIUIFP-XNTDXEJSSA-N 459.683 3.781 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1Br 6508314 LGHNIIIGIMEQHH-ATVHPVEESA-N 485.359 3.691 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 8817725 GGFPSWPBMNGWFX-HSZRJFAPSA-N 494.979 3.597 30 40 JHEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O 9260891 BWJBEARPVJKXFA-OVCLIPMQSA-N 456.314 3.622 30 40 JHEB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OCC 9544413 AJRVPOPNISFORX-UHFFFAOYSA-N 499.589 3.598 30 40 JHEB C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713435 HZCRZHAYABLQOO-UHFFFAOYSA-N 455.518 3.699 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1C 10679356 YUPAKHYYAFUUIU-UHFFFAOYSA-N 476.606 3.760 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(F)c4)n(CCCOC(C)C)c3nc12 11690814 VDZYFOKFJNZFRM-JJKYIXSRSA-N 473.508 3.525 30 40 JHEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 12364920 QZKMTHADUPLENL-ZSTWQFLISA-N 479.378 3.822 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 13553141 JHXIAGAKJVECLI-QFIPXVFZSA-N 486.540 3.772 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3ccc(Cl)cc3)CC2)cc1 16775718 DJKKJIVVOFQKDQ-UHFFFAOYSA-N 495.988 3.937 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3SCCC#N)cc2)C[C@@H](C)O1 17247255 AETBXCMPROADPX-CALCHBBNSA-N 459.593 3.743 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 23956442 JRAUGNJIWNBPQA-UHFFFAOYSA-N 483.525 3.728 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32505892 LLKUXVODMSYEBZ-RPPHORKFSA-N 495.022 3.510 30 40 JHEB CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br 33613526 WFUQQPBQYYQXQK-WYMPLXKRSA-N 493.427 3.992 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 101313964 DKZLFTNVACMLFN-IUKMQXEJSA-N 492.572 3.786 30 40 JHEB CN1C(=O)/C(=C\c2ccccc2N2CCOCC2)S/C1=N/c1ccc(N2CCOCC2)cc1 408930080 RVGDFYPXMWVXPX-XJLSEHEASA-N 464.591 3.594 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 8858520 CLNSKUVWZZMSON-VWLOTQADSA-N 494.588 3.785 30 40 JHEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O 9097258 CLNMEODXNUKGKP-UHFFFAOYSA-N 491.934 3.575 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cc(C)ccn5)c4ncn3n2)cc1OC 9418897 YYHZRUYXWILMJL-KVSWJAHQSA-N 471.521 3.956 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 20561305 JUULWXUDZUFCFW-ONTRVFCTSA-N 475.969 3.923 30 40 JHEB O=[N+]([O-])c1ccc(-n2cccc2/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 33395642 QYBBXSRIWLFPPR-BWAHOGKJSA-N 475.557 3.997 30 40 JHEB N#Cc1c(NC(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)sc2c1CCC2 97654838 CZJBEZFIQHBTOR-XDHOZWIPSA-N 486.513 3.535 30 40 JHEB C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](O)CCC[C@@H](C)C/C=C\[C@@H]3[C@H]1O 100006553 WIULKAASLBZREV-YBOCRPNGSA-N 481.633 3.716 30 40 JHEB in-vitro CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102009919 WXDMEXIRLKIVRU-FQQGMQMYSA-N 485.577 3.667 30 40 JHEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102374294 WDOZISAWWPEDJT-NXLSWJSLSA-N 464.562 3.618 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1C 226071486 SPKCMRVYUNPKNX-UHFFFAOYSA-N 463.559 3.899 30 40 JHEB O=C(O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl 409139104 MNCLGCLWGJZNEI-NVNXTCNLSA-N 451.287 3.857 30 40 JHEB C#CCOc1c(OC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409322143 KTMAWAHQFSEPIU-UHFFFAOYSA-N 499.321 3.923 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409342129 ABWFGHBSXPPGMP-IBGZPJMESA-N 463.607 3.715 30 40 JHEB C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 723848 ZGEQYIYHULFJDT-UHFFFAOYSA-N 469.632 3.982 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1OC 8433290 FIZSEDGBRQQSFC-QFIPXVFZSA-N 455.507 3.636 30 40 JHEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 8809753 DEVGEVUIZVZIPF-NRFANRHFSA-N 479.489 3.653 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)nnc1-c1ccc(C(C)(C)C)cc1 9961982 ZFIZVAWPELFGNU-UHFFFAOYSA-N 471.627 3.821 30 40 JHEB CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(Br)c1 11907266 LVBBEEKBSCHSJG-SKOAFDGASA-N 459.431 3.939 30 40 JHEB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc12 12512735 MHLXDUAHRGGRCV-NSYGIPOTSA-N 474.590 3.877 30 40 JHEB C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1 13424213 DKOARVRESPVBSX-JMJNUIHMSA-N 472.954 3.994 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccc([N+](=O)[O-])c1 20309340 SBUHOMMDGJAFPB-NRFANRHFSA-N 461.474 3.594 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC 36037540 AYEJPDFKNCGRBC-HVETUWLQSA-N 497.569 3.699 30 40 JHEB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C#N)cc5)n4ccn3n2)cc1 38487013 OXQNDPXNPKCWLE-UHFFFAOYSA-N 455.503 3.655 30 40 JHEB CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 48303606 IBBYRUSMVXUFGR-UKTHLTGXSA-N 466.559 3.930 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)c(OC)c2c1OCO2 96335802 ZBWUDTUMWJKPLY-GOSISDBHSA-N 480.498 3.668 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 101238398 ZXOUFTABZAINEX-GOSISDBHSA-N 469.563 3.865 30 40 JHEB CCCC/N=c1/scc(-c2ccco2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 102925650 BVDZULPYCNCEJJ-OAYPTABJSA-N 498.605 3.639 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 102927382 NDGOJODKFQKWKR-GOBYDPEUSA-N 464.562 3.869 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)O 409337231 RWDMIEIGAPPXNA-YVLHZVERSA-N 454.866 3.507 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)n2C)c1 3408645 QCGYFYDSEZWVMF-MRXNPFEDSA-N 498.634 3.504 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)C)c1 3430716 MWDDWQIAZSDTRM-UHFFFAOYSA-N 484.496 3.768 30 40 JHEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 3636891 XCJMLEBEJCQWKC-AZUAARDMSA-N 458.536 3.779 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 9045078 MXNISEQRNZVOJG-ZHHPLPSFSA-N 450.535 3.633 30 40 JHEB CCOc1cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc(Br)c1OC 9222748 YEWMJBYRDGQFBN-LBPRGKRZSA-N 453.314 3.655 30 40 JHEB N#Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 9665997 UIXAQAJCCDXNJY-UHFFFAOYSA-N 475.954 3.572 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 9672768 RJGYGRAMFSJMLH-XTDINYQCSA-N 477.941 3.620 30 40 JHEB C#CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13567250 WEGQFCGHNFLDFU-LMKMVOKYSA-N 457.530 3.955 30 40 JHEB CCOC(=O)c1c(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)sc2c1CCCC2 13573357 IKISKGMKSCONQF-QGZVFWFLSA-N 482.587 3.927 30 40 JHEB Cc1cccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCOCC4)C3=O)cc2)c1 13576847 KRVQTSUVQIIVPT-FNNZQJQASA-N 480.611 3.873 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1 14943869 BIAIUIVLHQMJOU-HLFMIMNKSA-N 455.532 3.559 30 40 JHEB CCc1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 20171773 XDEFRNBFAMKDRD-MQEQAOMCSA-N 460.574 3.949 30 40 JHEB C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@@H](C)O1 27022921 YPVFASATRXVERZ-NUUDIBSWSA-N 454.577 3.604 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 95483874 XKVWKCJYFALKEM-JOCHJYFZSA-N 479.920 3.976 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101300980 NJTXZWFFDTVPRF-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 102879117 HZGCLCCHDUKASG-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515832 NXMYPKUHWMEVAE-WAOWUJCRSA-N 453.919 3.881 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc(F)c1 409407309 MFTTWGARHKRCRE-KLDKWKSESA-N 450.466 3.563 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4ncn(C)c(=O)c4c3)C[C@H]1C)C2=O 604403928 DYDVLRPMOZTJOT-YDBLSZJJSA-N 495.919 3.523 30 40 JHEB biogenic Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 1838081 HGDHAEIFORGIMF-AFUMVMLFSA-N 472.486 3.790 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 8926704 WTWURCOWZIFSLR-DEOSSOPVSA-N 464.562 3.613 30 40 JHEB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccccc2)ccc1OCC#N 8994536 TZDIGRIEKDVVOB-GJZUVCINSA-N 453.454 3.679 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1O 9311370 GLGSJODRLBONAC-UYRXBGFRSA-N 480.517 3.983 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)c2C#N)C1 9599553 ZRZJNFVCFSPKOJ-RDJZCZTQSA-N 473.620 3.796 30 40 JHEB C[C@H]1CN(C(=O)c2ccc(OC(F)F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 9664626 KQHZCKKBRKHLBZ-OHFHMPSPSA-N 469.535 3.804 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32508102 AMCJICFNYWBHBH-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639294 IRIXRQQIMXTJSS-BHQQRDBZSA-N 451.795 3.504 30 40 JHEB COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)ccc1OCC#N 59198164 NANBNEWWFHTBKK-XNTDXEJSSA-N 456.252 3.867 30 40 JHEB CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(N(C)C)cc3)C2=O)cc1 100026809 DMEURRWKWQIFHP-AUEUWSLNSA-N 467.595 3.855 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102368691 PCOJLRFOSPAFBR-NXLSWJSLSA-N 464.562 3.536 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 102884814 OERRWHACAJZMIN-NPJIAGGLSA-N 494.588 3.715 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 408596710 USWOJZVMPOHQDN-HNNXBMFYSA-N 497.552 3.612 30 40 JHEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 408965675 XBMAZAQFIGHUNT-NXZXOXKRSA-N 468.535 3.627 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc2c(c1)OCO2 409356731 HFGSQSFCYZIDQL-UHFFFAOYSA-N 479.876 3.954 30 40 JHEB COc1ccc(N(CC(=O)N(CCC#N)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 3301486 YWVMBNSQDKIDDB-UHFFFAOYSA-N 467.522 3.976 30 40 JHEB N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 3360047 NGXCSNQDVPPTNH-LHHJGKSTSA-N 474.538 3.865 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccco2)nc1C 9462156 JWQDTDIJPQHSFY-INIZCTEOSA-N 454.460 3.623 30 40 JHEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1OCC 9969653 IIYWIXAUGMWQJE-NZQKXSOJSA-N 457.548 3.776 30 40 JHEB C=CCn1c(SCC(=O)N[C@@H](C)C(=O)NCCC)nc2scc(-c3ccc(C)cc3)c2c1=O 11019426 JMTFHVBCFZRRTB-INIZCTEOSA-N 484.647 3.742 30 40 JHEB CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20229138 RDSVFQLJTLSITK-QFIPXVFZSA-N 470.591 3.836 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1 24928277 YUSSYFCMVZXZFL-QGZVFWFLSA-N 490.676 3.869 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)ccc1O 26532731 URSADQNVSUJERY-JOCHJYFZSA-N 456.514 3.768 30 40 JHEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)Cc2ccccc2N2CCOCC2)cc1 28638766 KRMZQBBCPMNXMW-UHFFFAOYSA-N 487.604 3.882 30 40 JHEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 32604033 NGMDQKOAFJFESX-UHFFFAOYSA-N 470.551 3.800 30 40 JHEB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 33660851 SHEDRTHEAUCTKS-CYBMUJFWSA-N 498.609 3.988 30 40 JHEB N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 100989045 JNPCWKOBGHDWPE-WRXXGNJUSA-N 475.932 3.833 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 101307395 VNZYCXUDQCPIDZ-UECIEQQWSA-N 485.414 3.846 30 40 JHEB CN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1 408791694 AZYDABKMOIQYQA-OZQNAZOOSA-N 491.319 3.845 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1 409295091 CJIOSZNAUMDLKC-UHFFFAOYSA-N 468.092 3.954 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)O 409307693 ULPIVLQXMHFZKD-UHFFFAOYSA-N 494.729 3.865 30 40 JHEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc[nH]c4c3)C(=O)[C@@]12C 604405116 WZOBMGATKJHPRY-AIHHMALZSA-N 459.458 3.557 30 40 JHEB biogenic Oc1ccc(Br)cc1/C=N/N1CCN(/N=C/c2cc(Br)ccc2O)CC1 1700714 KTINSALFHKIECZ-XHQRYOPUSA-N 482.176 3.608 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1 4282641 VFZBSUCPYPGXMJ-HMFYCAOWSA-N 450.564 3.899 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9046560 DQICWTKZTWPXFP-HOGKFDNTSA-N 456.539 3.841 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 9237398 SIHGWMJGFICPGZ-MOBKVPTQSA-N 456.539 3.841 30 40 JHEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(I)cc1 12417004 JFLDHNMPTNIZSD-OBAOGOGRSA-N 465.316 3.881 30 40 JHEB COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1 12421163 ZNDHEPFPXVAHHA-UHFFFAOYSA-N 452.536 3.661 30 40 JHEB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN([C@H](C#N)c3ccccc3)CC1)n2CC 12531526 FAVAHIZVRAAPQV-HSZRJFAPSA-N 491.617 3.734 30 40 JHEB C=CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc(-c2ccccc2)cs1 12631977 SZKZCMPFEJJXDY-UHFFFAOYSA-N 483.615 3.972 30 40 JHEB C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)N(CCC#N)c1ccccc1 13164441 NSSZCBFMOIMYRZ-CQSZACIVSA-N 471.384 3.849 30 40 JHEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 18010473 YAQMZXNZVONPIW-UHFFFAOYSA-N 480.590 3.695 30 40 JHEB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 3311299 VOFXZLCRMWYVKV-VAWYXSNFSA-N 475.423 3.664 30 40 JHEB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 9305035 MJNXOPJEXIDUQC-CQSZACIVSA-N 480.619 3.849 30 40 JHEB C=CCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9345727 RSNZQLMQRSGATH-IBGZPJMESA-N 464.381 3.843 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)s1 12320268 LWPPVZVMWIOXDN-NVMYHKGLSA-N 461.580 3.638 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 13127635 SDYQMSMUAJSFDW-NRFANRHFSA-N 462.458 3.870 30 40 JHEB COC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C 14274478 DVSAVSFNPOJOGZ-UHFFFAOYSA-N 482.381 3.921 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1C 17180382 VOXOICLPSVCKSY-QFIPXVFZSA-N 468.550 3.551 30 40 JHEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1OC 21799727 GJYRRPGICXZFNV-ONNFQVAWSA-N 462.481 3.835 30 40 JHEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)c1ccccc1 32634969 GUPUYRYOUUSJQY-SPVSLQEXSA-N 469.357 3.503 30 40 JHEB CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 33821870 QZKMTHADUPLENL-FDGPYGQJSA-N 479.378 3.822 30 40 JHEB N#CCn1c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3)c2c1=O 57270821 FSNDJXCMCCIPJQ-UHFFFAOYSA-N 457.559 3.676 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100874628 HZRHCLRGDXXUAK-LCUIJRPUSA-N 477.567 3.508 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)cc1 101316561 JPTULRFMTFGEGI-DGACYOFESA-N 458.605 3.663 30 40 JHEB O=C1C(=O)N(CCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102574885 ZTSIHIKZMOJRTH-HVESIFNPSA-N 450.716 3.907 30 40 JHEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC 408695775 ZAFLAVHMRUAZJK-XNTDXEJSSA-N 463.328 3.817 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 408701829 GRWCPBPEEZMYHC-UHFFFAOYSA-N 455.580 3.584 30 40 JHEB CCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409165415 XZOOYOLBJBWSMM-BUJLGMMKSA-N 481.574 3.800 30 40 JHEB COC(=O)COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1 409293079 GYGBDBJGZHWXBB-UHFFFAOYSA-N 458.312 3.716 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1 409409168 TWRUFFLNVMDSSC-HZVDNRATSA-N 451.866 3.968 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3cnc4ccccc43)C[C@H]1C)C2=O 604403944 FJRDKMKOIWOSRG-PWECECGKSA-N 481.936 3.803 30 40 JHEB biogenic CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OC)c(OCC)c1 639205 NPKNPFBTDRDBPJ-MRXNPFEDSA-N 466.328 3.711 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 2279611 JZXKXMYGEHIIBV-WLJFKGHSSA-N 498.963 3.766 30 40 JHEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 2625061 KAVOSWJZDPOCIV-XMMPIXPASA-N 463.563 3.869 30 40 JHEB C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 8452776 NOEOFSFKUAEUSM-UHFFFAOYSA-N 457.777 3.596 30 40 JHEB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/n1cnc2c(cnn2-c2ccccc2)c1=O 9666194 DEVKSBUTOPCQDQ-LUOAPIJWSA-N 461.888 3.810 30 40 JHEB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1sccc1C#N 16715838 YTMHOIGJSCDDEP-CYBMUJFWSA-N 481.983 3.632 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 32506434 IHHXRBQJQIABHE-VXOYVHGRSA-N 484.521 3.558 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1C 102704464 FGLVIVAAHNUHQK-MRJHHRETSA-N 464.474 3.944 30 40 JHEB CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 103123192 OOTGHOGFVUMOOH-ALDSOSFCSA-N 456.564 3.555 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409156976 VBYHXQQVZUEEGK-LPCFMYKTSA-N 451.548 3.792 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O 409326542 LRNSQXWKYLRVCO-UHFFFAOYSA-N 491.773 3.901 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1C 9065089 UIFGZQYAOYZPTE-NRFANRHFSA-N 496.951 3.937 30 40 JHEB C=CCOc1ccccc1/C=C1\SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O 9161198 FVFQWMUTRFZRRP-PGMHBOJBSA-N 450.520 3.952 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 18198124 FHGAOYWCDNPZMK-RCDICMHDSA-N 477.477 3.628 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 20266876 SLRADSBJFUMXSJ-QHCPKHFHSA-N 450.535 3.768 30 40 JHEB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 31079776 PJDVOOQXNHQYGF-UHFFFAOYSA-N 478.556 3.836 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32507384 MKYPCGIVLCXRFK-VLWKVARASA-N 485.414 3.846 30 40 JHEB N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 100989117 ZCNJYCBTHNPFHK-AMKMWETESA-N 493.375 3.743 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101301395 YWDSHRYHEKFNSY-WGAFTOFOSA-N 471.648 3.767 30 40 JHEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccnc3)cc2)c1 102693855 VNTWPZSSELJZIE-IUKMQXEJSA-N 471.557 3.952 30 40 JHEB CC(C)(C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-] 409407171 LMFLJIKOKUYDOP-KUDNYVPYSA-N 462.300 3.676 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCC3 1465909 FUCYUDYMYRGPHQ-UHFFFAOYSA-N 455.561 3.650 30 40 JHEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12 2249029 KSWQXELDQPGJEI-RWPZCVJISA-N 458.522 3.756 30 40 JHEB CCCCCCCCN1C(=O)/C(=C/Nc2ccc(S(N)(=O)=O)cc2)C(=O)N(CCCC)C1=O 8431322 ACYWXFJOBQLYOO-LVZFUZTISA-N 478.615 3.581 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 8903560 IJTQAAMANBGBDL-JBCNATCCSA-N 485.378 3.997 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9007858 ULULLMSYHSYVQS-JBCNATCCSA-N 458.580 3.919 30 40 JHEB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1N1CCOCC1 9608555 NRLMIMQKKWVYBY-UHFFFAOYSA-N 480.619 3.565 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10332607 ZRZGIGBEWVWLPG-UHFFFAOYSA-N 481.549 3.960 30 40 JHEB C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1OC(F)F 12658609 KJAVJLUYOAWUMG-LSHDLFTRSA-N 465.381 3.809 30 40 JHEB C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccncc1 13112452 VIGYALBCPXATOT-UHFFFAOYSA-N 455.341 3.589 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2OC)cc1F 13734014 ROVYNRFUOUPEKP-GOSISDBHSA-N 455.467 3.786 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 18129296 GTZCSJJQGXSSJR-XHQAOKIUSA-N 491.591 3.821 30 40 JHEB O=C1/C(=C/c2cc3cc(Br)ccc3o2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1 22806749 BGAFMHRNOYQRQD-XKZIYDEJSA-N 499.361 3.627 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 85945441 WWOIGFMCPXTAKM-HSZRJFAPSA-N 477.517 3.578 30 40 JHEB COCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1ccc(OC)cc1 97960114 MHTHBKNDHIYDCZ-OOOVJVDHSA-N 458.536 3.971 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Br)cc1 101062547 RWHPVKPSPACSEH-LFVOPCPISA-N 467.323 3.553 30 40 JHEB COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@@]1(C)O 106937441 OAJRVYIYUNZSAT-JQVVWYNYSA-N 482.338 3.613 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@H]2C)n1 260720754 UBLSPTCKFCVLCO-LJQANCHMSA-N 451.644 3.654 30 40 JHEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)OC)c(OCC)c2)SC1=S 409345111 JTHGDIDHOXUBGN-NTEUORMPSA-N 472.382 3.787 30 40 JHEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)ccc1OCC#N 409382713 NZNPOCWXDZJCED-USBAGTLRSA-N 492.601 3.924 30 40 JHEB C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccc(C)cc2)nnc1-c1ccncc1 2181014 CAVRFXHUECKTHY-UHFFFAOYSA-N 451.552 3.523 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(N)=O)ccc1Cl 3367603 UIQNVLPOHPIBKH-LBPRGKRZSA-N 490.887 3.771 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl 9067634 DXNQFOQRFYHXQS-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c2C#N)C1 9254427 VJJVCXFJGPYKNG-AWEZNQCLSA-N 468.604 3.544 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c1 9283910 DHPUHHIMUFVKKQ-UHFFFAOYSA-N 484.574 3.913 30 40 JHEB CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 12657688 IJGRNPPRKDQZNS-HEJCUPLJSA-N 461.599 3.517 30 40 JHEB biogenic CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC 19723281 JPBKBUYEWHMOOJ-JFJYTDJESA-N 485.577 3.668 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 20229161 MDKPNPCVNIRODS-HXUWFJFHSA-N 473.913 3.787 30 40 JHEB CCOC(=O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 100532641 PJOMBGGJEPYSEQ-ROMGYVFFSA-N 457.446 3.991 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1 101069790 NRJJHVKXBMSWSO-JBCNATCCSA-N 485.378 3.511 30 40 JHEB COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 102070160 CWBWDOLLLOBYKU-HZHRSRAPSA-N 482.602 3.579 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 102891957 JAYUAHFTKONRGQ-HOGKFDNTSA-N 454.523 3.513 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2OC)cc1 148930127 APDHGAAYYSFOAT-UHFFFAOYSA-N 465.531 3.604 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 224735316 RPGJUYSRAQKNER-ZDUSSCGKSA-N 461.034 3.961 30 40 JHEB COCCNC(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 409132810 RNMUDERBXMLSOP-UHFFFAOYSA-N 467.319 3.629 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccc(OC)cc1 409221192 MJBGIHCZONKXNC-ZYITZIQLSA-N 483.590 3.791 30 40 JHEB C=CCc1c(OCC(=O)NC[C@@H]2CCCO2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764750 IZASCCMIWCETGH-KRWDZBQOSA-N 467.525 3.994 30 40 JHEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 8837981 LEDBYXHVJKCVLB-XMMPIXPASA-N 480.536 3.691 30 40 JHEB COc1ccc(N2CCN(C(=O)CCc3c(C)c(C#N)c4nc5ccccc5n4c3O)CC2)cc1 9422367 SGGRQQXGSGBJKI-UHFFFAOYSA-N 469.545 3.663 30 40 JHEB C[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12634785 YFXNSCCZGFELPK-NEPJUHHUSA-N 489.566 3.827 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920294 RIZIXWBJPVLNHN-HSZRJFAPSA-N 491.496 3.904 30 40 JHEB Oc1ccccc1/C=N/N=C/c1cc(I)cc(I)c1O 16919803 MPSQXPPZTDGJLS-ZEELXFFVSA-N 492.054 3.760 30 40 JHEB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2=O)cc1 20973169 XZRNJICMUSALQY-MRXNPFEDSA-N 481.574 3.822 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32503993 OXRVELABMYYYFM-PKBLUPHSSA-N 469.415 3.833 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 33782071 WGFXKZOKCJKUMM-VQUVXCFPSA-N 479.529 3.668 30 40 JHEB O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 35898172 PNDFPVGRNVNZMO-RQJABVFESA-N 489.340 3.724 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102717201 ZYEFXNJWGOZANL-MOBKVPTQSA-N 479.920 3.820 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102729645 JZBIVTPQHPRHPM-SBXHHDGASA-N 472.497 3.873 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)OC 408989072 JRNGPAGAMRJIOO-ZDLGFXPLSA-N 498.919 3.604 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1 4787876 INBQNYDSBYCKSP-LMIFWLCCSA-N 483.561 3.890 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1OC 9046603 HSULMDDRRFKJEI-BUANBSPESA-N 497.592 3.580 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccc(OC)cc1 9526191 QMCWSSXVSRSFGV-UHFFFAOYSA-N 467.570 3.720 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 20609407 RRTKZAQCWCZBMI-LSKLOWJMSA-N 451.441 3.882 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33730435 KAKMTIOVHXAGED-QGZVFWFLSA-N 495.605 3.632 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1 102929126 JMLWFOYAYDKRPK-NPJIAGGLSA-N 493.604 3.713 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCC(=O)O 409068202 HSLUFNVNQJYNDM-MHWRWJLKSA-N 484.892 3.515 30 40 JHEB CC(C)(C)NC(=O)CCN(/N=C/c1cccc2ccccc12)C1=NS(=O)(=O)c2ccccc21 3642114 KXIQLJYSNAHGKY-YZSQISJMSA-N 462.575 3.930 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 8845731 LRUNUBCBFPXORM-YUNKPMOVSA-N 463.515 3.961 30 40 JHEB COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2C[C@@H]2CCCO2)cc1 9336387 PJEYVKWKFMUOGD-IBGZPJMESA-N 488.573 3.658 30 40 JHEB C=CCN(C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nc2c(s1)CCCC2 9468128 GFZJHUQUPCTJMH-UHFFFAOYSA-N 451.589 3.781 30 40 JHEB C=CCn1c(C)cc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3cccs3)n2)c1C 10255917 KKUQHERBJBWXJL-UHFFFAOYSA-N 450.611 3.735 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 12271795 OESODSAPCOXAQV-HSZRJFAPSA-N 465.600 3.926 30 40 JHEB Cc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O 12539487 AMFFMBOPVWTLCG-LPYMAVHISA-N 454.464 3.848 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1 16741543 RXKOEVOVPGPZFL-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 19972611 FNSRVGGNZDXRFK-HSZRJFAPSA-N 468.550 3.638 30 40 JHEB COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1OC 95101265 HGIDHCCHUWTISB-BCHBDCPOSA-N 457.494 3.648 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 102866645 KRZKVUCURGUSTC-PGVNHDJNSA-N 452.942 3.670 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1 409409934 XWOLBCDKMBBNNO-WZBLMQSHSA-N 496.863 3.876 30 40 JHEB C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 2159563 QZMATKHXFYOUTB-SIKLNZKXSA-N 450.336 3.801 30 40 JHEB biogenic COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1OC 6282474 BHKACVJLNKUYAT-XDQZKXAQSA-N 451.475 3.547 30 40 JHEB COc1ccc2c(CCN/C(=N\C(=O)COc3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758467 RBXIXIKFUUAVEZ-UHFFFAOYSA-N 472.549 3.789 30 40 JHEB COC(=O)CN(/C(=N/c1ccc(C)cc1)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 16291576 UKVDHHLXJICCCW-WCWDXBQESA-N 467.503 3.845 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19631393 GLFZWHUMHYIQSD-HNNXBMFYSA-N 464.012 3.777 30 40 JHEB COc1ccc(OCCN2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 23333560 AGCSDDJCNHMSBU-UHFFFAOYSA-N 468.623 3.532 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 27393508 ITYYJOPZSGLROP-UHFFFAOYSA-N 456.424 3.728 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 102369083 OMMADIUOZJUVFV-SBXHHDGASA-N 482.552 3.757 30 40 JHEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O 409224232 KJCPDRGCWILSCL-UHFFFAOYSA-N 490.350 3.840 30 40 JHEB CC(=O)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409306705 QNXJAXNVLKWEIE-UHFFFAOYSA-N 479.674 3.837 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O 409314500 GJWNXPDXJCOCOW-UHFFFAOYSA-N 477.746 3.511 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 9041671 CJAJROGTICOMQT-AYWGPLOBSA-N 494.544 3.832 30 40 JHEB Cc1cc(I)ccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N 13568721 WMIXVIAOSVRQLL-UHFFFAOYSA-N 497.339 3.811 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(Cl)cc1 20310175 GQCJUGYVSNZERE-NRFANRHFSA-N 458.942 3.974 30 40 JHEB COc1ccc(-n2c(SCC(=O)NCCC#N)nc3sc4c(c3c2=O)CCCS4)cc1 32954476 IXTOXKFFRVECLJ-UHFFFAOYSA-N 472.617 3.616 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 36037431 UHACTSFCGPUNLY-HBGVWJBISA-N 467.543 3.690 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1 36037729 XPYGHKKHRUEJIE-RTOPAQNCSA-N 497.569 3.699 30 40 JHEB C=CCn1c[n+](C)c2cc(C(=O)OC)c(Nc3ccc(I)cc3F)cc21 91293255 BWXUHEWQAGLXAK-UHFFFAOYSA-O 466.274 3.926 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl 95006830 VBRUNNWDFLQBQD-FQEVSTJZSA-N 452.898 3.609 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 101287822 FIXQWLROKUMBQO-AYWGPLOBSA-N 482.964 3.659 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 101313763 YXNDBZZRZNEVEA-YJBPAFNHSA-N 476.573 3.948 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 102494055 ZEGGJFQGZJZFCT-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102721811 GSUJYKUDRNQCRJ-HOGKFDNTSA-N 478.476 3.868 30 40 JHEB COCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1 105757637 MYYGRIHODAKUGD-OLRQPGBRSA-N 462.915 3.855 30 40 JHEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 218675017 NXMYPKUHWMEVAE-BBTUJRGHSA-N 453.919 3.881 30 40 JHEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C(C(=O)OC)=C1C 408771731 BTJVYFNIPSRXQN-JCMHNJIXSA-N 462.502 3.571 30 40 JHEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 408896848 UFWHJFUZQGLPLG-HZHRSRAPSA-N 494.978 3.819 30 40 JHEB CCOC(=O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC 408909439 HCCIEBHZBDVQAN-JMIUGGIZSA-N 499.261 3.596 30 40 JHEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3c(CC)cccc23)C1=O 409127817 RRAKJQHTGTVCEV-BDBXIWDTSA-N 453.564 3.721 30 40 JHEB COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1 409268544 VMLBHLMSUQSVFU-UKWGHVSLSA-N 454.264 3.742 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 409285745 WZVRMNHKRVKFTL-UHFFFAOYSA-N 461.272 3.616 30 40 JHEB CC(C)OC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409403308 ICXQJLLEQLWEDH-DSIZOQBWSA-N 495.757 3.574 30 40 JHEB Cc1nn(C)c(C)c1CN(C)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1 585295091 ZQUVBZDVUOXVCV-UHFFFAOYSA-N 478.626 3.607 30 40 JHEB COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384635 JNKIVDSAWZVQMO-ADXYVXIDSA-N 470.529 3.952 30 40 JHEB O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H]([C@H]3O[C@@H]23)N1C(=O)OCC(Cl)(Cl)Cl 5573859 RYAVNJPNDGDUFL-KVFPUHGPSA-N 474.939 3.607 30 40 JHEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 8926728 CKFZEIFFVYWZAR-RUZDIDTESA-N 493.604 3.725 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 9236403 KYDRERRHEZWTRX-DEOSSOPVSA-N 474.561 3.719 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 13855783 FKRACDLBJRVZIO-UHFFFAOYSA-N 455.580 3.728 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 102563730 DDVFSTUXOFEUEK-ZHHPLPSFSA-N 468.550 3.563 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102689479 KGSQRODQLJGNCO-YDJIHCHBSA-N 463.515 3.806 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102698314 PJQWCRHTGAPTSB-ZHHPLPSFSA-N 461.518 3.802 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)C(=O)NC1=S 408902512 ITDPNBCOWSWOFG-OQLLNIDSSA-N 462.344 3.808 30 40 JHEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OC(C)C 409102590 DMPONSYISZYVKR-DJKKODMXSA-N 456.240 3.836 30 40 JHEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1cccc(Cl)c1 409342574 BTBMTQODPSDIOD-YVNNLAQVSA-N 463.968 3.950 30 40 JHEB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)S(=O)(=O)c1ccccc1C#N 29508750 HNEFXAMIMIIULB-UHFFFAOYSA-N 480.512 3.827 30 40 JHEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)c1 59418318 NFIHCFVJDQBIMT-ZVHZXABRSA-N 498.931 3.576 30 40 JHEB C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985421 WFBCMLPULSONIQ-QHCPKHFHSA-N 450.516 3.846 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316295 UAMDNQYKDJBVKN-OAVRJRIGSA-N 457.017 3.920 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319116 BEUXWEDQICGQBP-WGAFTOFOSA-N 471.648 3.685 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CCC)=C(C(=O)OCC)C1=O 409087077 GDZDFZFVQWHWTD-VBKFSLOCSA-N 478.364 3.809 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1OCC 409336332 NLMILJNHDLTAEE-ANZOGPBLSA-N 461.565 3.859 30 40 JHEB CCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 409369883 GWMKUWCQJRETJT-ZVHZXABRSA-N 475.339 3.614 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 409380320 CHQNGMXVDMTCMU-ATVHPVEESA-N 463.353 3.510 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)c(C#N)c1C 409385871 NVGJKVMXMBPLQH-UHFFFAOYSA-N 475.527 3.672 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 409404844 MOFSRVYHDFAQHR-PCNTZYQVSA-N 479.920 3.507 30 40 JHEB CN(CCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1)C1CCCC1 585294000 MRGRUTUNUHZZRF-GOSISDBHSA-N 467.643 3.589 30 40 JHEB O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2 4144336 CAYITNCYQNKCTB-SFHVURJKSA-N 457.515 3.542 30 40 JHEB aggregator C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC 8451791 MKGQHFDJBBIXHA-KGENOOAVSA-N 466.515 3.781 30 40 JHEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 8694077 CSJGIJSXSKQPOK-UHFFFAOYSA-N 453.442 3.536 30 40 JHEB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N(CCC#N)c1ccccc1 8720356 JFDIIWBOJMGJMS-SFHVURJKSA-N 494.573 3.660 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9328775 OHANEKXOSBAUPZ-IYGWJSLMSA-N 464.562 3.782 30 40 JHEB CCc1ccc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)cc1 12589548 FCEGCSXJPUZSLX-PTGBLXJZSA-N 465.604 3.952 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 17138075 OIQJTVHNDXQJGB-NRFANRHFSA-N 455.507 3.636 30 40 JHEB COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1OC 18116493 DSYUJIBKNKHVKC-UHFFFAOYSA-N 481.574 3.599 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1I 59135185 CIELYSGGJQKHRF-XNTDXEJSSA-N 490.228 3.949 30 40 JHEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O 100275011 XUXQVOBJWOPEQC-IBNIFWCESA-N 490.556 3.546 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OC)c2OC)cc1 102876657 AILSBEAJDSDZAU-ZHHPLPSFSA-N 482.577 3.866 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)cc1 408854256 AZSRJYWCJHHQAA-WJDWOHSUSA-N 464.341 3.779 30 40 JHEB CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408898860 XZIGTYFNZVNSSX-AWQFTUOYSA-N 453.318 3.502 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 1570003510 ZQEYXUARKUPLOZ-MXFKGUJQSA-N 478.601 3.861 30 40 JHEB C=CCNC(=S)N1[C@H]2CCCC[C@H]2NC(=O)[C@H]1CC(=O)Nc1ccc(Oc2ccccc2)cc1 2215721 YFTWRVRQHXXSJK-XPWALMASSA-N 478.618 3.980 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(CC)cc2c1=O 3268736 QHWCODRSPJJBOD-UHFFFAOYSA-N 470.620 3.774 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 8742673 AWYBTEGTAHWYAK-FQEVSTJZSA-N 450.447 3.792 30 40 JHEB C=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8773156 LZMGSQHDQLHDMN-UHFFFAOYSA-N 483.424 3.933 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 8914997 UMWNYFDMVJRBDD-HSZRJFAPSA-N 498.576 3.640 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 9359504 ZEMSVSLLBHXICV-QHCPKHFHSA-N 452.551 3.957 30 40 JHEB COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 10376631 VIHFXEOAUOEYNP-UHFFFAOYSA-N 469.501 3.956 30 40 JHEB N#Cc1oc2ccccc2c1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 13075698 VUPYQOBOJYWTJW-HNNXBMFYSA-N 460.515 3.924 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 100293402 HARCZTWHTBQRQI-SFEXGQDGSA-N 465.394 3.673 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101309079 DEWWAAMYGLABQJ-FZVFMAQTSA-N 464.996 3.583 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(CC)cc1 106113267 QSBHMZMYAUGKKK-UHFFFAOYSA-N 467.570 3.869 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 137578170 RLFAZIBMJGJECW-INEOQGJTSA-N 471.550 3.659 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)OCC 408774678 XQINNYZHDJMKMK-KGENOOAVSA-N 462.502 3.640 30 40 JHEB COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409407323 TUEPEVGEJRQNJY-QGZVFWFLSA-N 487.512 3.903 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)O)cc3)C[C@H]1C)C2=O 524730327 FLFXKWKAGSWZOS-BGJPBQGDSA-N 457.866 3.974 30 40 JHEB biogenic Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1 2426474 FNMKOBUQMWJTKO-BGABXYSRSA-N 469.545 3.694 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)o2)c1 9126407 JEYFJAQSFDSYGU-OAHLLOKOSA-N 485.591 3.758 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)c1 9186484 AMDWLRGHOYJRJX-JBCNATCCSA-N 458.942 3.731 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 9359507 ZEMSVSLLBHXICV-HSZRJFAPSA-N 452.551 3.957 30 40 JHEB CC(C)N(C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(C)C 9540668 PWZIGGBTLXZHQI-UHFFFAOYSA-N 492.601 3.815 30 40 JHEB N#Cc1cccc(COc2cccc(NC(=O)c3cnn(-c4ccc(=O)[nH]n4)c3C(F)(F)F)c2)c1 32290781 WUVFMHWMWSIEAP-UHFFFAOYSA-N 480.406 3.677 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973313 SGZIJACYGZWCSE-SRHUDTFWSA-N 487.987 3.744 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 101311928 CFHOWBIXZOYDKN-GSXJYVHKSA-N 473.378 3.977 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@@H]21 101317207 RBYJROBCVHYKJO-VFUBUJQUSA-N 472.632 3.664 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 102927949 UNRHTXWLLVNGBG-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB Clc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1 408728268 YUYNQTQQICXZCZ-WPWMEQJKSA-N 493.999 3.987 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O 408804675 GMBZAAFSPWJMPZ-QGOAFFKASA-N 499.317 3.857 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 409348648 RQZCOKHYVHZEOO-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 8845741 KLKGKOPMLNQKLF-WYRIXSBYSA-N 478.486 3.861 30 40 JHEB CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O 9206641 YUSIFMXRNKENRR-UHFFFAOYSA-N 476.554 3.661 30 40 JHEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1[C@H]1COc2ccccc2O1 9579103 IKHRWGIXFFENKH-IIBYNOLFSA-N 491.573 3.833 30 40 JHEB COC(=O)c1ccc(C(=O)OC)c(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)c1 12560911 IOLOYRUPCSSMOJ-UHFFFAOYSA-N 470.478 3.647 30 40 JHEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 20612080 BCPXYVPYKUKQAX-OIBNQHEGSA-N 452.595 3.847 30 40 JHEB biogenic C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33665452 KRBBCDRNBMAVSY-MRXNPFEDSA-N 480.550 3.903 30 40 JHEB O=C(COc1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34886071 VKCBWLAFGMAQPP-UHFFFAOYSA-N 463.559 3.766 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 35898327 RLFAZIBMJGJECW-UOSAEHAVSA-N 471.550 3.659 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C 95115715 UGQFSBVUPCJIKI-HHHXNRCGSA-N 462.546 3.873 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 101313910 REVZHIILSPSRJL-MRJHHRETSA-N 491.525 3.809 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 102529046 BSFCPCCTQMISHP-SBXHHDGASA-N 482.577 3.784 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102706305 OSIYFMCJUHHRIK-YDJIHCHBSA-N 474.579 3.537 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C 102859392 VZIXPLCNEUUQRZ-ZHHPLPSFSA-N 460.486 3.735 30 40 JHEB COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 408826107 STSKVXJEESTQSO-NVNXTCNLSA-N 463.309 3.842 30 40 JHEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1[N+](=O)[O-])OCO2 6143599 LGUMXPIHUVZDCP-AWEZNQCLSA-N 470.507 3.719 30 40 JHEB C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 8773787 JCESOPNLTFFRPT-LJQANCHMSA-N 455.898 3.869 30 40 JHEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1 9138891 KTRPQRRUSCXPIR-ZMOGYAJESA-N 498.517 3.922 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CO/N=C/c1ccc(OC(F)F)cc1 9452024 UZYCAZQCDIMJAW-AFUMVMLFSA-N 481.521 3.760 30 40 JHEB CCN(CC)CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(OC)c1 9561886 DSWFLJPMDGFTOS-TYGLDRHGSA-N 454.596 3.997 30 40 JHEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)NC1=O 9777506 WFDLGVJDIVVPGI-HGFPGGDJSA-N 452.319 3.969 30 40 JHEB COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)c(OC)cc1Cl 9892439 ZSRUFKJKKHHBOY-FQEVSTJZSA-N 450.886 3.748 30 40 JHEB N#C/C(C(=O)Nc1cc(Cl)cc(Cl)c1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 13043481 PNZXQIMWOCLXPY-QFZVMFEYSA-N 493.375 3.743 30 40 JHEB O=[N+]([O-])c1ccc(O)cc1/C=N/Nc1nnc(N/N=C/c2cc(O)ccc2[N+](=O)[O-])c2ccccc12 17418663 NTRJOZTVAXZEPC-ASIDMNOUSA-N 488.420 3.749 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1 19938459 YGKWUCJOBXGWJE-BXKMTCNYSA-N 464.562 3.939 30 40 JHEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OC 20195822 GJMFXSWTMLDLCD-WSDLNYQXSA-N 470.307 3.839 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20266636 GGVFIGADMGFTJQ-BXKMTCNYSA-N 464.562 3.939 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 102876924 KEQYUBOOQVUYJG-LEQIOXTRSA-N 451.519 3.867 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 137576603 VCPCJKKYEPENLL-INEOQGJTSA-N 479.529 3.748 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1OC 226062781 RRJCPFJFTJUOPV-UHFFFAOYSA-N 479.558 3.599 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)ccc1Cl 408723399 VKCHDBXERDPSOW-FLEJDXQOSA-N 450.878 3.918 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC 2099114 LGQYWURRYMLYSU-YXHQGMJNSA-N 482.352 3.848 30 40 JHEB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 3272009 FEFMMGATXKIEBG-QGZVFWFLSA-N 480.373 3.898 30 40 JHEB aggregator COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(O)c1 4767610 AXLIZRBSZDCPCF-OHOZJJFFSA-N 491.540 3.627 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(N3CCOCC3)n2)c(Br)c1 6195197 IYKQIBUNPROWIC-YDZHTSKRSA-N 484.358 3.674 30 40 JHEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9067211 PKPURWRRKIPYCJ-NXLSWJSLSA-N 480.536 3.535 30 40 JHEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F 9089202 JQSIIQSSUVBHGJ-UWHSVAFCSA-N 450.510 3.526 30 40 JHEB COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1 9128702 FVTFSEDTXPQTHO-WLPTYJMBSA-N 489.480 3.641 30 40 JHEB C=CCn1c(=O)c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(C(F)(F)F)ccc21 9410933 NNGQLULOUPDESF-UHFFFAOYSA-N 470.495 3.883 30 40 JHEB C=CCN(Cc1cccs1)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 9640697 AGHPSAYPTTXNBH-UHFFFAOYSA-N 498.626 3.925 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)cc1 9783783 USXOTFOHGALYEO-HXUWFJFHSA-N 494.642 3.975 30 40 JHEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1 10818340 XBVZNDUTSBNAEI-UHFFFAOYSA-N 450.564 3.942 30 40 JHEB C=CCn1c(SCc2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)nc2ccsc2c1=O 26085326 JMCHIFOVIBZYFP-UHFFFAOYSA-N 489.648 3.843 30 40 JHEB CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F 31879905 FSMVIBBHLWPBMC-NCAUGAEKSA-N 491.886 3.672 30 40 JHEB CN(C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-] 59490066 ANSZKRODGUUXOH-XQNSMLJCSA-N 459.572 3.652 30 40 JHEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101308154 NOTRTNWWMOPEEL-YMCSGSPQSA-N 475.979 3.956 30 40 JHEB N#Cc1nc(COc2ccc(Br)cc2)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 138153428 AZNBYPIBSBLXMX-LSDHHAIUSA-N 467.323 3.673 30 40 JHEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OC 409064405 GYGXJCQPSQNNCF-UHFFFAOYSA-N 451.519 3.930 30 40 JHEB COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409279822 IOSHBAMMHSMTPJ-UHFFFAOYSA-N 474.311 3.637 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2055079 WPMIGNHBABRYBU-HXUWFJFHSA-N 459.539 3.506 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1 3530071 DYIANDUBUNOHAB-UHFFFAOYSA-N 499.495 3.869 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1C 9045851 OFWKZOJUCIILTN-JOCHJYFZSA-N 467.566 3.647 30 40 JHEB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)ccc1OCC#N 9539990 UHQNJCKHUWBZKA-FHVRUZERSA-N 452.507 3.634 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2(Cc3nc4ccccc4s3)CCCC2)CC1 9765776 UHLWMXKCTXVAQM-UHFFFAOYSA-N 494.642 3.804 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1 12421060 GVFZWVBDAQYWRE-UHFFFAOYSA-N 454.508 3.585 30 40 JHEB CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c2ccccc21 12569893 JWNMMRTWPCNNNY-GFMRDNFCSA-N 485.909 3.842 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1OC 13548581 CMBCKLAMYJUVPO-UHFFFAOYSA-N 483.546 3.570 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 17045714 SYPDVLDUMJAFPD-QFIPXVFZSA-N 455.507 3.636 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccnc3ccccc23)cc1OC 18200705 WAIARDIUGLWXIX-OWJWWREXSA-N 468.517 3.841 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20230944 XCKHJLFOGDIYTO-QFIPXVFZSA-N 456.514 3.763 30 40 JHEB N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20458082 NJPGNPCWXWRQFR-UHFFFAOYSA-N 476.396 3.696 30 40 JHEB Cc1ccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c(C)c1 27228848 JVSOUWJXUGTPBX-LJQANCHMSA-N 450.560 3.880 30 40 JHEB CCOc1cc(/C=N\O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 100250389 CKUSWGXAQWROAZ-ZDLGFXPLSA-N 461.277 3.574 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 101238395 ZXOUFTABZAINEX-SFHVURJKSA-N 469.563 3.865 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319286 MAVZOIMYUDSCSF-SDMCOGSRSA-N 485.675 3.994 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 102009670 KDURLVCWLAKEBY-OAJKGFPOSA-N 483.561 3.803 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702696 OXJPGURMKOEGPN-NRFANRHFSA-N 482.489 3.775 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1Br 408797971 HJWZKYMBAGJLRM-LFIBNONCSA-N 453.292 3.744 30 40 JHEB C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC 409068659 BMMLDEBJZIAKBF-RVDMUPIBSA-N 469.300 3.924 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OCC)c(OC)cc2Br)C1=O 409085835 SOJXXMJUYWITRS-DHDCSXOGSA-N 484.368 3.814 30 40 JHEB COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccccc1 409240916 MDLMYVNIXHMWTH-WTJPDHLOSA-N 456.520 3.798 30 40 JHEB N#Cc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1 676384 KSLZPZVBADRCIE-UHFFFAOYSA-N 469.158 3.975 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 3285020 HSIHCDQLVPIGAA-DEOSSOPVSA-N 484.487 3.702 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc12 3295610 IJEAXTSJZVVNJO-UHFFFAOYSA-N 455.927 3.623 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc([N+](=O)[O-])cc1 3559138 BLRCKXUXOQZKFQ-UHFFFAOYSA-N 453.480 3.557 30 40 JHEB CCOc1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 9763556 JMPFTXXNSSQAAR-NVWMPKGRSA-N 458.536 3.751 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 16753225 JDTSZDWMUITLAS-KWMCUTETSA-N 470.525 3.821 30 40 JHEB biogenic O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 20171892 WWMLTKOOGXJNMO-NFPSEPLVSA-N 450.510 3.526 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(OC)c1 20219797 KLZDRFBJLIGDDO-DEOSSOPVSA-N 476.577 3.962 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20263102 IRNQRQNRYBYMJY-XMMPIXPASA-N 464.562 3.694 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(F)cc1 20310273 DPQXQZUWOMGWOC-QFIPXVFZSA-N 456.514 3.850 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507701 XADSKKNWLGXNBF-FYSZDROOSA-N 464.996 3.501 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32635357 CJNUNKUHLVCCOZ-JFOZHCFESA-N 471.387 3.674 30 40 JHEB CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O 102117069 APCTVGNZYXWDIB-ASBSHZCCSA-N 483.521 3.660 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc(OC)c2OC)nc1C 102806177 GLQOXZCCZFYRKN-SELCWUDQSA-N 494.525 3.882 30 40 JHEB C#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 408936695 HFNUUQRNBFJLIU-GRSHGNNSSA-N 496.217 3.574 30 40 JHEB C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409286757 QPVOMKGPABJONC-UHFFFAOYSA-N 475.686 3.923 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1 409409832 XOXQGIBLYXTAMR-WZBLMQSHSA-N 496.863 3.876 30 40 JHEB C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 8825161 XBTYQUOEFMIXHK-ZDUSSCGKSA-N 456.421 3.642 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303639 YNCCKCVQVJAJIN-OAHLLOKOSA-N 452.536 3.912 30 40 JHEB C=CCn1c(SCc2c(C(=O)O)sc3cccc(F)c23)nnc1[C@H]1CCS(=O)(=O)C1 12755764 RMQTWZGHENTWGV-NSHDSACASA-N 467.569 3.711 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC 14133058 YKBQOQIYFWNHEK-LFIBNONCSA-N 483.318 3.835 30 40 JHEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20065115 SSCWNAOMLCYVDJ-HSZRJFAPSA-N 483.996 3.707 30 40 JHEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308899 UXFUIMAEMZHULR-XMMPIXPASA-N 460.530 3.544 30 40 JHEB Cc1cc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)o2)ccc1[N+](=O)[O-] 408726924 NUIRFUMEUNRSNJ-PCLIKHOPSA-N 492.540 3.621 30 40 JHEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409071999 RFAHBECSXMZJCG-CYANDVJASA-N 456.314 3.620 30 40 JHEB CC(=O)N1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1 664081 SLMIJKYCAOAMCY-UHFFFAOYSA-N 459.453 3.926 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 703042 LNEZQYTZLMBOMW-XXBNENTESA-N 465.502 3.614 30 40 JHEB Cn1nnnc1Sc1ccc(C(=O)N2CCCS/C2=N\c2ccccc2)cc1[N+](=O)[O-] 8642714 GTFUKPDNWDEUMP-ZZEZOPTASA-N 455.525 3.536 30 40 JHEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)c([N+](=O)[O-])c1 9441323 MZVMSVUAZHIMHS-CHCQKQNDSA-N 484.534 3.743 30 40 JHEB Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3cccs3)nnc2n1 9641300 BBYUFNKXXRMQQK-UHFFFAOYSA-N 451.581 3.872 30 40 JHEB C=CCNC(=O)[C@H](C)OC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O 16746737 PQLXLUXSOFVUII-INIZCTEOSA-N 487.478 3.630 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 20149649 ODIJIQBAHJKRQZ-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB C=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@H]2CCCO2)c1C 23598676 TXQWKNXVZCJJTQ-LJQANCHMSA-N 495.601 3.941 30 40 JHEB C=CCn1c(Sc2cc(C)nc(C)n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 32769888 XYLRSPQNMBTMIR-UHFFFAOYSA-N 458.613 3.720 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102694544 FELJYNJYZALION-MOBKVPTQSA-N 480.473 3.644 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C 102857339 OBMZGXRCIQAZBE-ZHHPLPSFSA-N 452.551 3.863 30 40 JHEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc2c(c1)OCO2 408749447 OSXRCRLATBJANK-OVCLIPMQSA-N 450.257 3.912 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC#N)c(OC)c1 408790189 UVYCGNJXBXSTDD-LJQANCHMSA-N 450.878 3.992 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)NC1=S 408902258 MOMUQNKNOYWYJU-GZTJUZNOSA-N 475.339 3.980 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)o1 409135987 XBFJNUYRGIHZPW-BOPFTXTBSA-N 465.940 3.849 30 40 JHEB CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409285376 NMQMUKNEZIVKET-ZDUSSCGKSA-N 458.312 3.680 30 40 JHEB COC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CCN(C)C2 2296926 JPIIFFSGSIHKHC-UFWORHAWSA-N 456.305 3.583 30 40 JHEB CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1)Cc1ccc(C(C)(C)C)cc1 16585235 MJBAGDLLQVFRHZ-UHFFFAOYSA-N 456.612 3.525 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(OC)c(OC)c1 20310545 BCURJTWILQKSBE-QHCPKHFHSA-N 468.550 3.638 30 40 JHEB O=C1/C(=C/N/N=C(/C=N\O)c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 30976788 JEWAVXCNATZMRM-IAUBQJAGSA-N 454.446 3.684 30 40 JHEB COc1ccc(/C=N\Nc2nnc(N/N=C\c3ccc(OC)c(O)c3)c3ccccc23)cc1O 31670015 FTTVZMBYSSGPRE-WFBNZKAHSA-N 458.478 3.950 30 40 JHEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 101293969 NSWSRFPJIHRFMA-ZHHPLPSFSA-N 482.964 3.659 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1 102880888 HKECDCKZXVMLMJ-HOGKFDNTSA-N 464.953 3.817 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)CC[C@@H]12 118919103 CARPGULQCHTENP-XAORJTEOSA-N 487.593 3.897 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225260101 LCXVCQPKXUVRHE-UHFFFAOYSA-N 463.987 3.749 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCC 409044555 VXRZKNKTCBTGBR-HCHPOVERSA-N 459.340 3.634 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc3ccccc23)cc1 8926815 PSXCXBHUJCBZAE-VWLOTQADSA-N 472.541 3.759 30 40 JHEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21 13115083 GYSQGAUEWKBMFF-VWLOTQADSA-N 465.575 3.579 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 15304299 FNHQEYMREDRGCH-TZFGQJNGSA-N 453.451 3.540 30 40 JHEB Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccc(Cl)cc4)s3)c(=O)n2c1 16742644 DZCBYDUMSNJBOK-UHFFFAOYSA-N 492.973 3.976 30 40 JHEB Cc1[nH]c2ccccc2c1CC/N=C(/c1ccc(Cl)cc1)C1C(=O)N(C)C(=O)N(C)C1=O 16957096 FQCRSUWNAZTMOJ-QLYXXIJNSA-N 450.926 3.828 30 40 JHEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(I)cc1 19800687 JLBSWRFHFNJKNH-UHFFFAOYSA-N 479.314 3.984 30 40 JHEB N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1 22998563 HEXOBRPNGNTCMM-UHFFFAOYSA-N 471.380 3.909 30 40 JHEB CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 28338304 TZYWCYJVHRLUCT-RJGXRXQPSA-N 475.630 3.588 30 40 JHEB in-vitro C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2 34860080 FKDXXHIBLIJDAI-FQEVSTJZSA-N 451.464 3.875 30 40 JHEB COc1ccc(OC)c(N/N=C2/C(=O)N(c3ncc(-c4cccc([N+](=O)[O-])c4)s3)N=C2C)c1 100550387 LUSAFNLBTIDCAK-LYBHJNIJSA-N 466.479 3.926 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2Cl)cc1 102563647 FSQWFCPMNKEDLO-NHFXJNLRSA-N 480.344 3.823 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C 102703505 BLCYPBGZJZXAQB-WOOAAIBNSA-N 494.525 3.887 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C 102703509 BLCYPBGZJZXAQB-LFVOPCPISA-N 494.525 3.887 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408566839 PJINQQHFFGBCIO-WKKBNRPRSA-N 469.925 3.968 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408570055 YGOWMQNQXMYUGI-FSJXIACGSA-N 488.338 3.544 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 409083272 NXQFCNYZKNOLPZ-AUWJEWJLSA-N 468.325 3.526 30 40 JHEB COC(=O)c1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1C 409378412 OXUSIFMYDWYTJR-ZMOGYAJESA-N 475.339 3.532 30 40 JHEB Cc1ccc(S(=O)(=O)/N=C2\C=C(Br)C(=O)C(Br)=C2Br)cc1 3095726 JUNXPINFSZGLBE-LICLKQGHSA-N 497.990 3.988 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1 8415659 JRXLKXBAEPJUQH-FOVJLYNBSA-N 490.556 3.804 30 40 JHEB Ic1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 8427186 FENDPMMHXFTRBG-PXLXIMEGSA-N 491.381 3.903 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C#Cc2ccccc2)cc1 9458834 ADPPYGDKNNTIPZ-UHFFFAOYSA-N 490.581 3.758 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c2ccccc21 9926769 UIQRFJMWNHAICI-UULLZXFKSA-N 490.531 3.985 30 40 JHEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1 13693469 ODBNZPDJCSGXIS-HXUWFJFHSA-N 452.898 3.609 30 40 JHEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 16741269 QTMCVZKOLVVFDU-XMMPIXPASA-N 498.576 3.768 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 30595262 CTQKDLGNJISKCC-UHFFFAOYSA-N 467.529 3.834 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl 102529436 OXTNHXGPFCCVJQ-HOGKFDNTSA-N 488.943 3.632 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 225556610 NQVKPAFZYMBNDG-CYBMUJFWSA-N 464.997 3.792 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409354798 AIUWUJGXHUFTFC-UHFFFAOYSA-N 472.501 3.709 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409363923 UXHVTZDPSLBTHD-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB C#CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531310284 YFFFZBSVBALCEZ-YDZHTSKRSA-N 469.295 3.914 30 40 JHEB COc1cc(N/C(=N/c2nc(=O)c3c([nH]2)CCCC3)NC(=O)c2ccc(Cl)cc2)cc(OC)c1 2239462 KOMPKWGYOKURSQ-UHFFFAOYSA-N 481.940 3.849 30 40 JHEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1C 4283270 VMDPAZZHRVIKEL-HMFYCAOWSA-N 450.564 3.899 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 9310936 VJMRLWRKMYTKDI-MHWRWJLKSA-N 471.307 3.997 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21 9557569 UJKPPWYISRGIRB-JYRCXFKTSA-N 490.556 3.536 30 40 JHEB N#Cc1c(NC(=O)CCSc2nnc(N3CCCC3)n2C[C@H]2CCCO2)sc2c1CCCC2 28484097 PNYIKXCICNUGDJ-MRXNPFEDSA-N 486.667 3.990 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 101311926 CFHOWBIXZOYDKN-KONZYGLOSA-N 473.378 3.977 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C 102377711 ZBGPAEXSUIRZBX-IUKMQXEJSA-N 494.588 3.632 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102488891 PLXSMGYJFGIUGN-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409362932 SPBVBYYLBTVKHK-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409407674 VGEWGFVSLQZXNO-NVXDSCFRSA-N 486.524 3.842 30 40 JHEB CCCCCCCCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 1797196 DBIJWBWXDOTWEP-HZHRSRAPSA-N 455.519 3.528 30 40 JHEB N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1 3314549 BBCXMNREGLZSLH-UHFFFAOYSA-N 480.977 3.975 30 40 JHEB NS(=O)(=O)c1ccc(N/N=C/c2ccc(-c3ccccc3Br)o2)c([N+](=O)[O-])c1 8824964 GICYLKZNMIQNGA-KEBDBYFISA-N 465.285 3.711 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 8846499 WXOVWJKBYQJENF-HSZRJFAPSA-N 477.517 3.665 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8926706 YAXBRVAPJQULHJ-VWLOTQADSA-N 478.589 3.867 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12564649 NKNDOCXHQLWQJZ-SRZZPIQSSA-N 462.871 3.906 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12571455 YQUIQHIYHCIECH-SRZZPIQSSA-N 462.871 3.906 30 40 JHEB CNC(=O)C(C#N)(Cc1cc(Cl)cc2c1OCOC2)Cc1cc(Cl)cc2c1OCOC2 16045038 SCIWJZAVMSZTLB-UHFFFAOYSA-N 463.317 3.768 30 40 JHEB Cc1ccc(S(=O)(=O)NC[C@H](COS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1 81217811 UAYSTZLBXPEAOY-JOCHJYFZSA-N 473.616 3.846 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1 101062542 CBZGOALPFSATKP-WOOAAIBNSA-N 467.323 3.553 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 102368644 WMKDJZSQJZQRCZ-CZNAVJSXSA-N 491.632 3.924 30 40 JHEB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)cc1 113480204 LJCTZFBHBXGTOC-IBGZPJMESA-N 450.520 3.958 30 40 JHEB O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 409409056 MIVXHIDQEQIOCH-WZBLMQSHSA-N 465.849 3.608 30 40 JHEB COc1c(F)c(F)c(C(=O)[C@@H]2C(=O)C=C(c3c(F)c(F)c(OC)c(F)c3F)OC2=O)c(F)c1F 3666647 HNVWSDCWVFBHKY-LURJTMIESA-N 496.262 3.783 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9045276 ZRPPZEBAHRWGCA-SBXHHDGASA-N 482.577 3.866 30 40 JHEB CNC(=O)C[C@@H]1S/C(=N\c2ccc(C)cc2C)N(CCc2ccc(OC)c(OC)c2)C1=O 12786128 SNAYDXIGBILCGP-TYGLDRHGSA-N 455.580 3.631 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 13548473 XSDDBKLLPJPOBX-HSZRJFAPSA-N 469.534 3.969 30 40 JHEB CCOc1cc(C/C=N/NC(N)=S)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br 15018581 PRPIMCYFQZJCBI-KTZMUZOWSA-N 493.427 3.844 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O 20519089 GKZZPEURXKQOEZ-MOSHPQCFSA-N 462.340 3.866 30 40 JHEB CCN1CCN(CC(=O)/N=C2\Nc3ccccc3N=C(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1 23352609 MQKVKDPWJXWAFR-RUZDIDTESA-N 463.582 3.568 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(F)c1 34704789 YRXVEHJTZAKSEY-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)O 409295802 GEEFXIDSCBAEAZ-UHFFFAOYSA-N 474.311 3.637 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N 409315675 KFVYUNHMTUCPEH-UHFFFAOYSA-N 470.283 3.804 30 40 JHEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409404707 LUXDZCQLYSBJNC-MRXNPFEDSA-N 473.485 3.815 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)cc1 1531231762 WHLFDDHHGKJPQF-ZMOGYAJESA-N 472.339 3.936 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(OC(F)F)cc2)c1 2623849 FEZQJQYGUUTAJJ-YDZHTSKRSA-N 481.550 3.748 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 8817642 KZSGPXCXSJBQEN-MOBKVPTQSA-N 456.539 3.759 30 40 JHEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)NCC2 9129548 TWMJDONFVXEMLK-RGEXLXHISA-N 476.982 3.511 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(-c2cccc(F)c2)c1C 9368130 LXCJLBDEDSIXBT-UHFFFAOYSA-N 463.498 3.517 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(Br)cc1 9438824 AJEPUUPXHCADOR-LJQANCHMSA-N 467.323 3.709 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl 13731299 FZUWEENXYPMYOC-WLUNRTAJSA-N 469.415 3.947 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)n(C2CCCCC2)c1C 14197856 UVCWSNBXMCLFNN-INIZCTEOSA-N 491.639 3.573 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 20133446 PWIBMVRKAOEUKL-SFHVURJKSA-N 458.540 3.588 30 40 JHEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 32635233 KWOQPACKRGRMNE-NYAYQYMKSA-N 459.431 3.858 30 40 JHEB COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 96793802 YXSQYRYBHOVWAN-RSTPCFTMSA-N 472.523 3.600 30 40 JHEB CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1 100914953 MAIWVGLDMMNKHL-RJGXRXQPSA-N 485.496 3.646 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299140 HVPDPFHXTUNCRW-ZWTLYLSISA-N 471.387 3.674 30 40 JHEB COc1ccc(NC(=O)/C=C2\S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1 102521777 APZYINXMHCFSMQ-UILYKIRISA-N 459.531 3.639 30 40 JHEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 106340711 SWDNLVJVNOMMMY-BHDDXSALSA-N 455.470 3.556 30 40 JHEB CC1(C)[C@@H](O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 299817499 FXUVJKGSDBTXTJ-GACXBPKFSA-N 458.595 3.521 30 40 JHEB biogenic,in-vitro C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cccc1OC 408526931 CVTJYAPFNNFYTA-STZFKDTASA-N 464.543 3.881 30 40 JHEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br 408569407 WQALNHLZUWPFOL-DEXHYYOUSA-N 482.334 3.516 30 40 JHEB COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1O 408752885 LMTCUOWYWRQVFQ-OQLLNIDSSA-N 452.273 3.897 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OCC 408983139 KWADQYYTTMWSEN-QNGOZBTKSA-N 462.502 3.586 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(O)c1 4767615 AXLIZRBSZDCPCF-XTZPKPCCSA-N 491.540 3.627 30 40 JHEB COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n21 8425863 XCPRMXDOFKHCJC-MLJBDGAYSA-N 470.550 3.692 30 40 JHEB Cc1nn(CC(C)C)c2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc12 14128912 AMFRJRLMYYEMQE-UHFFFAOYSA-N 459.597 3.785 30 40 JHEB COc1cccc([C@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)N2CCCC2)c1 30671623 WMHIWZRHWVLSLS-QHCPKHFHSA-N 489.576 3.985 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 32634646 GUSUGGUXLGEKGV-GAMBYUGMSA-N 468.522 3.940 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102737031 JLLNJLVJTQFVEQ-XTNNDJGYSA-N 488.500 3.627 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 409110374 VMFAHBNDCKCXNM-UHFFFAOYSA-N 493.585 3.753 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 4764618 KULNVWVBYVBWKQ-PRPYNDMISA-N 471.550 3.659 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc([N+](=O)[O-])c1 9234872 HUYXQLACLYEIIY-COUQNMRISA-N 491.548 3.705 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9375017 WGYKGSQLMRXQGA-JOCHJYFZSA-N 483.517 3.502 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 9410931 LJEADAYZJIPPOT-DQAKALGJSA-N 456.467 3.500 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2Cl)cc1 9424050 CWWBTUSHENEOCY-FQEVSTJZSA-N 480.344 3.979 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(OC)cc2)cc1 9850981 NCLNZITVGKPGPU-CUFOLSQRSA-N 454.504 3.692 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 10041259 BVFKHNAEIUJGEI-UHFFFAOYSA-N 499.568 3.590 30 40 JHEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C)cc1 12500367 FCTDZBADBQIQOT-ZVHZXABRSA-N 484.534 3.800 30 40 JHEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1 12900994 FXMJLGJRRAYRID-LVXARBLLSA-N 452.551 3.583 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2OC)cc1OC 18198086 SGPLOIKDBJFIDX-CMJOXMDJSA-N 462.506 3.728 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19938388 QUQQURZJPHMIDZ-DEOSSOPVSA-N 464.562 3.694 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 96298278 NFHBIZBUKMPGNB-VOIUYBSRSA-N 489.528 3.589 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1 102489872 HXFUENUJEMBOFJ-NPJIAGGLSA-N 493.604 3.713 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102503051 CLDARSSUHQVCHA-NHFXJNLRSA-N 473.913 3.630 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 102522853 NMVWJCAVOCVILY-MRJHHRETSA-N 491.371 3.756 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 102529684 QGQKNZQDYFJKCN-NHFXJNLRSA-N 466.881 3.957 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)c2C#N)C1 102875004 ZRZJNFVCFSPKOJ-DOTOQJQBSA-N 473.620 3.796 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1OCc1ccc([N+](=O)[O-])cc1 222316786 ZWJVIJDZDBAUJB-BTLSAANBSA-N 473.485 3.569 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OC 409159060 PWVNUUZKHZBQIL-JUMVDPBBSA-N 481.574 3.800 30 40 JHEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409401935 CNBIHUPSQCWAPZ-UHFFFAOYSA-N 458.430 3.788 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc4ccccc4[nH]3)C[C@H]1C)C2=O 604404719 REMSPGPHDOSCHV-YYUOZPCZSA-N 467.909 3.830 30 40 JHEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 6136554 LSPGZAJUPCGFDG-HSZRJFAPSA-N 460.486 3.886 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 9008617 QCOQDLOXEHOIII-OAQYLSRUSA-N 450.514 3.620 30 40 JHEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3)ccc21 9167134 NORQKZRCUNWXDR-UHFFFAOYSA-N 457.552 3.774 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl 9634964 CLMAVOMMUNFKGU-UHFFFAOYSA-N 460.317 3.899 30 40 JHEB O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1)N1CCOCC1 12555718 UZJVYSZIBSDHCV-XIEYBQDHSA-N 496.614 3.820 30 40 JHEB CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 20573043 SMQVITHOHWDMSF-LJQANCHMSA-N 478.534 3.792 30 40 JHEB C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](O)CCC[C@@H](C)C/C=C\[C@@H]3[C@H]1O 76932144 WIULKAASLBZREV-FPBWDIQGSA-N 481.633 3.716 30 40 JHEB in-vitro CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310567 FOMKZOPWWJEXLW-FGPRKXIKSA-N 488.631 3.718 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(I)cc1 102500389 ISHXDOJVAYWSQZ-SELCWUDQSA-N 477.298 3.668 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1 102930302 LXMYGGXWDHYOMU-LFVOPCPISA-N 475.998 3.557 30 40 JHEB COc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 409225405 QICNIASVXQRAEH-UFWORHAWSA-N 460.655 3.779 30 40 JHEB O=C(O)c1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Cl)cc1 409406935 RSXIRNAQWYTGBI-IDPBPBMLSA-N 450.878 3.758 30 40 JHEB CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 1859776 OAOQOVQGVVZXDK-MZJWZYIUSA-N 475.509 3.502 30 40 JHEB C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1C 3342138 SBQZIKFQTVCLND-NRFANRHFSA-N 466.987 3.673 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC 4762510 KJFPVHHVMKYYPC-UPNLOYSTSA-N 453.535 3.794 30 40 JHEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 8789580 LKBOAVLENJUIHT-FEHSMJKKSA-N 462.542 3.631 30 40 JHEB biogenic COc1cc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc(Br)c1O 9292768 CTUPVUJAWIJGOD-UFFVCSGVSA-N 471.340 3.983 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 9514109 IXVAVZCUSOQYEZ-BJUBFADDSA-N 451.435 3.554 30 40 JHEB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc2)cc1 9672372 XUFBUOAWZZHCLQ-GOSISDBHSA-N 499.589 3.774 30 40 JHEB COc1ccc(Br)cc1C(=O)CCC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 21171091 RMUXZUHGRSQRGK-CQSZACIVSA-N 465.344 3.695 30 40 JHEB CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1 28896626 DBIQQJFPEZCAJT-UHFFFAOYSA-N 466.485 3.906 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32507620 XMSXAVLMMNHCIT-VLWKVARASA-N 485.414 3.846 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 102169985 SAGXWDABJZNXGV-IUKMQXEJSA-N 494.588 3.571 30 40 JHEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccccc1Br 408534881 MUDAGIMQLHIVIZ-LBPRGKRZSA-N 465.101 3.813 30 40 JHEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC 408828446 DZVYEFAVQOOQGA-OWXSRONMSA-N 488.609 3.844 30 40 JHEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1OCC#N 408985271 WDPYAGDPIMUUPA-BOPFTXTBSA-N 498.333 3.979 30 40 JHEB Cc1cc(I)cc(C)c1NC(=O)COC(=O)c1ccc(C#N)cc1F 409209275 FBQOGGSFCASKSM-UHFFFAOYSA-N 452.223 3.714 30 40 JHEB CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br 694332 HEWSBPLYECAGIZ-AUEPDCJTSA-N 479.400 3.649 30 40 JHEB O=S(=O)(N1CCN(c2ccc(F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8386453 CYFNWXOMMHAONL-UHFFFAOYSA-N 462.309 3.703 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1 8862497 FSFBLGZXOLEGGA-YCRPNKLZSA-N 480.546 3.502 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2 8993454 QWLGKCUJSPLBPO-QRABNDKPSA-N 485.370 3.637 30 40 JHEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9010222 SCABQMVPPIGGQE-FQEVSTJZSA-N 483.433 3.726 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 9123712 KQDODEOLOHTTIK-NRFANRHFSA-N 491.371 3.913 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2CC)cc1 13843504 MLUYEXAJNIDFCD-COPMAWBXSA-N 459.593 3.595 30 40 JHEB COc1ccc(CCNc2c(C#N)c3c(c4nncn24)CN(Cc2ccccc2)CC3)cc1OC 20676733 MWLCSJXAKJWTPT-UHFFFAOYSA-N 468.561 3.831 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32502919 IRDDAOMLLKRWDB-JFOZHCFESA-N 455.388 3.838 30 40 JHEB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 48332474 FDHOYNTWELUNOM-UHFFFAOYSA-N 482.433 3.760 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 102600361 RUBQAFNNEPRPOT-ZHHPLPSFSA-N 469.534 3.807 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 102932685 FXVHJHBLNHGXDM-HOGKFDNTSA-N 470.591 3.681 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br 408814403 PJMQGXMOSQRWED-GZTJUZNOSA-N 453.292 3.744 30 40 JHEB COCCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)S/C1=N\c1ccc(OC)cc1 408932792 ZHDNAQRJVGLPLL-RJZXQVCLSA-N 457.464 3.583 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409401553 BFUNJPJAEIYIST-SNHGZMDHSA-N 481.892 3.977 30 40 JHEB CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409408880 ZROGSSPURCBXDI-UHFFFAOYSA-N 487.512 3.905 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)CC1 585292921 BBDNECAVZYLTJP-FQEVSTJZSA-N 454.600 3.973 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9242674 PBCWFIIRFHIKDS-ODXCJYRJSA-N 491.525 3.739 30 40 JHEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1ccco1 9619802 DIHDFILTMDJBFF-INIZCTEOSA-N 454.556 3.758 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 13150059 RZYQYJLHTCMTBE-UHFFFAOYSA-N 469.613 3.918 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccncc1 14135711 JWDRPSIDXSYMCF-UHFFFAOYSA-N 462.579 3.929 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)ccc1O 15885021 DESWPCPTVGFMPK-QFIPXVFZSA-N 463.442 3.544 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 20229881 JKEGYTVBJHDOJL-HSZRJFAPSA-N 464.562 3.895 30 40 JHEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1 20547059 FKTBWCIEAFILCA-XMMPIXPASA-N 480.561 3.777 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)n[nH]c1=S 23111455 DUMYACSLBFXUPM-INIZCTEOSA-N 480.619 3.654 30 40 JHEB O=[N+]([O-])c1cccc(-n2cccc2/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 33395702 KBJXRQWNPKSJQG-BWAHOGKJSA-N 475.557 3.997 30 40 JHEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(OCc3ccccc3)cc1)n2Cc1ccc(F)cc1 96306613 CGJNSVBKYCVUSP-WKULSOCRSA-N 498.518 3.636 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1 102709715 GODBWRWLMTXBMK-YDJIHCHBSA-N 450.447 3.635 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 102878325 ZRDTZFIOSJWMAH-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 138617041 SCCHKZZHAYOHRT-OCCRYCDCSA-N 456.495 3.550 30 40 JHEB COC(=O)COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409034159 PMDLKEDYFAZASR-FPQMYIDKSA-N 485.150 3.723 30 40 JHEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc([N+](=O)[O-])c1 409126081 LEJIPMGKMPVIIE-UHFFFAOYSA-N 454.537 3.933 30 40 JHEB COC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409291917 RNBFBTAJNPRYPJ-UHFFFAOYSA-N 479.533 3.895 30 40 JHEB C[C@@H](Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531385081 SLKVWVBUVMSKCK-AKBIMGJMSA-N 456.502 3.864 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 1454587 ZVXAQJZNHCCMSW-NRFANRHFSA-N 450.447 3.792 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1 9283714 GINOSNIZMBQNIO-UHFFFAOYSA-N 484.361 3.691 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)n(Cc2ccco2)c1C 9882328 NXJDBSHTLXKQSN-VWLOTQADSA-N 490.541 3.729 30 40 JHEB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)NC(=O)N[C@@H]1c1cccs1 12577984 QGXBPVARQWUYTK-LJQANCHMSA-N 498.586 3.642 30 40 JHEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C[C@@H]2CCCO2)cc1 14136686 ROCSQXYGMHILDD-NRFANRHFSA-N 463.563 3.930 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cn3cncn3)cc2)n(-c2ccc(F)cc2)c1C 14148787 FCLZQNQRWMXQBC-UHFFFAOYSA-N 472.480 3.540 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 15304287 FNHQEYMREDRGCH-QXJJSNKBSA-N 453.451 3.540 30 40 JHEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 16008503 JGUIYCNRGHSNOV-UHFFFAOYSA-N 468.626 3.642 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32507474 ULAKFTNYVQFJAX-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 32507566 WGMRYCMQNHBZBN-CFCAOHIFSA-N 488.484 3.568 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 101313813 CEFFUTUUEMQSJX-WZLGSTDNSA-N 462.546 3.558 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@H]21 101317133 UOQAXIUUPKGHMZ-NHKDPIBXSA-N 456.633 3.964 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OC)c2)cc1 102798815 JXQFCQNYVZBVIK-WOOAAIBNSA-N 452.488 3.882 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409134482 UCKPNHXMNNAVBS-UHFFFAOYSA-N 458.430 3.723 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2cccc(I)c2)sc2c1CCCC2 3290451 MDCNEWVLMXFGEA-UHFFFAOYSA-N 466.300 3.899 30 40 JHEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(C(=O)OC)cc3)NC)C2=O)cc1 8456680 NGHDUGGXWVTTED-IBGZPJMESA-N 455.536 3.534 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 9244205 HOCZOGGKTJIHRG-HSZRJFAPSA-N 468.550 3.631 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9275722 BFMKGOXAIXDABG-ZHHPLPSFSA-N 468.550 3.521 30 40 JHEB COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 9482353 ZWHAPPBAQPRGCZ-XKZIYDEJSA-N 466.467 3.866 30 40 JHEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C[C@H]2CCCO2)cc1 14136689 ROCSQXYGMHILDD-OAQYLSRUSA-N 463.563 3.930 30 40 JHEB COc1ccc(-c2nc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1OC 16172264 YAAMVYZNZYKHDQ-FQEVSTJZSA-N 466.538 3.989 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2Cl)cc1OC 18198968 VHBYNTIBSVBZTO-YEJXKQKISA-N 451.914 3.947 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)nc1C 102717046 GBFRMNBDMLLOPT-LFVOPCPISA-N 494.525 3.882 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102737056 SRRBFRJTDOSBMX-FIMCBBJJSA-N 488.500 3.627 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 102927385 NDGOJODKFQKWKR-VAGBDARLSA-N 464.562 3.869 30 40 JHEB CN(C)c1nc(=NCc2ccccc2)nc(N/N=C/c2cc(Cl)cc(Br)c2O)[nH]1 408718211 BECUPDZIUWJFAZ-FOKLQQMPSA-N 476.766 3.539 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC 409137590 WBMFJPPRNXJFFF-ATVHPVEESA-N 471.332 3.870 30 40 JHEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 409138472 CGUJMGIVCDENHG-NRFANRHFSA-N 453.466 3.878 30 40 JHEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12 409326250 IZQXOYNWCDETFS-AWEZNQCLSA-N 480.366 3.995 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409342701 GOWGIZFCVPNXOB-GFCCVEGCSA-N 462.988 3.796 30 40 JHEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(Cl)cc1 409408553 YKDVLJYXPUJCSC-YKTUVVHCSA-N 479.920 3.507 30 40 JHEB COC(=O)/C=C1\S/C(=N\c2cccc(OC)c2)N(C(=N)Nc2nc(C)c3ccccc3n2)C1=O 2033970161 MYHCHTSXGMHXSX-MNULPCLDSA-N 476.518 3.613 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 9122818 CJAJROGTICOMQT-ZHHPLPSFSA-N 494.544 3.832 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9313376 URGMTHSYOSROSZ-DEOSSOPVSA-N 488.496 3.649 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20081620 QAWCXHWATWHUIG-XMMPIXPASA-N 464.562 3.558 30 40 JHEB O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 53319485 FLCADTPOJQANCL-UHFFFAOYSA-N 490.310 3.996 30 40 JHEB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1 58197646 JBEITZCEKYQQGC-WIOPSUGQSA-N 458.543 3.601 30 40 JHEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)O 59831681 OGALYAQBLXZWSG-OCKHKDLRSA-N 485.234 3.508 30 40 JHEB C=CCn1c(S)nc2cc(C(=O)Nc3ccc4c(ccn4CC(=O)N(CC)CC)c3)ccc2c1=O 62587317 QSIWQDHTEJGLKO-UHFFFAOYSA-N 489.601 3.947 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C 102497847 IDWVWSMJEUXHMW-COUQNMRISA-N 481.593 3.915 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(OC)cc2)nc1C 102716330 ZOAGPPGZLRNKPI-GROYHEBESA-N 468.487 3.774 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 102717048 GBFRMNBDMLLOPT-WOOAAIBNSA-N 494.525 3.882 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)OC 408984830 SWLWMVQBCNXYIX-WQRHYEAKSA-N 468.893 3.595 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1OC 409232443 HUAFKKYTEVGTJZ-NBVRZTHBSA-N 450.491 3.888 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 409360064 OPKYAOVEBZOCAV-UHFFFAOYSA-N 486.941 3.687 30 40 JHEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1[N+](=O)[O-])OCO2 6143600 LGUMXPIHUVZDCP-CQSZACIVSA-N 470.507 3.719 30 40 JHEB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2 8882810 SRFOCEJVXTXVPH-IBGZPJMESA-N 459.955 3.698 30 40 JHEB C=CCn1c(SCc2ccccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 12764015 VLYJHWMZVAYLEK-UHFFFAOYSA-N 470.620 3.753 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 14139454 WQQOKZIMCGLPNV-UHFFFAOYSA-N 461.572 3.741 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102894817 ZTTSNHGGDURPBS-AYWGPLOBSA-N 499.560 3.959 30 40 JHEB NC(=O)COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409274261 CKEMWUOUVOILNL-UHFFFAOYSA-N 466.419 3.829 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409364628 XRBCQIBBWASTDK-UHFFFAOYSA-N 480.550 3.650 30 40 JHEB C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O 2367880 KADCCTSNZXLZKZ-CYVLTUHYSA-N 478.599 3.745 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 3371223 WVXDQPNTKVPQNC-OAHLLOKOSA-N 489.619 3.571 30 40 JHEB COC(=O)CCCCCCCC(=O)OCC#CC#CCOC(=O)CCCCCCCC(=O)OC 5124969 XMFAZAXTKGTDOY-UHFFFAOYSA-N 478.582 3.887 30 40 JHEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263657 LQXCPORTYFIFSJ-UHFFFAOYSA-N 460.563 3.791 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc([N+](=O)[O-])o2)cc1OC 18197110 MBLHVAAUDZPNHN-WLRWDXFRSA-N 452.423 3.592 30 40 JHEB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 27105290 UBTCIBMUGDJFAH-CQSZACIVSA-N 459.428 3.974 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973293 IIVUXNSPYAGWKQ-YMVIQGDUSA-N 484.024 3.913 30 40 JHEB CCOC(=O)c1c(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)sc2c1CCCC2 408538176 YYNDVGVZXPFMSE-MRXNPFEDSA-N 453.520 3.714 30 40 JHEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1cc(OC)cc(OC)c1 408580217 BGBFUXAOIFRBSV-UHFFFAOYSA-N 498.634 3.634 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C(=O)NC1=S 408901507 GGNFGOUNBMJDCG-GZTJUZNOSA-N 499.976 3.569 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 409110398 VQJHHOPBLAELEC-UHFFFAOYSA-N 493.585 3.753 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1 409404060 JXVQLIRKHVOGHB-WWLNLUSPSA-N 474.473 3.660 30 40 JHEB Cc1c(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(=O)n(-c2ccccc2)n1C 1851146 URKVDKPNQWPSQR-INIZCTEOSA-N 477.283 3.618 30 40 JHEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c2ccccc12 2118318 MEKULLDHNMEBJK-OAQYLSRUSA-N 451.519 3.965 30 40 JHEB O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3371292 GUEFKZKCKPLDLO-UHFFFAOYSA-O 470.471 3.699 30 40 JHEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O 4080719 XAOMYCGKOHNYJF-WGOQTCKBSA-N 491.552 3.914 30 40 JHEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 9215912 BPQBLKVZNOPGTF-LGJNPRDNSA-N 462.922 3.930 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4)C3=O)c2C#N)C1 12973990 QTSOABFVRBLYAV-YTEVENLXSA-N 456.955 3.804 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 20219533 JXDTUBKXGYXOKT-QHCPKHFHSA-N 450.535 3.790 30 40 JHEB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1 22919222 PRJCQMHWOPVYJI-UHFFFAOYSA-N 483.572 3.575 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32506595 JCYUIBDAFWDPJH-RRHQZCDSSA-N 485.414 3.846 30 40 JHEB CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 100071436 ZICANJQMNHYJGP-GHNGSUTGSA-N 477.742 3.660 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl 100231473 IIFVFNBDUIKLQB-GFSNPZPDSA-N 450.878 3.774 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)s1 223724984 ZCGGMXIUOLZFJU-UHFFFAOYSA-N 460.606 3.959 30 40 JHEB C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Br 409237613 ANBHXJUNZBIOMZ-CPNJWEJPSA-N 482.334 3.555 30 40 JHEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1 409329822 GZOZTKDCSVRLRB-OQKWZONESA-N 463.559 3.637 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1C 8837810 KZXMJXVMYYEJEK-OAQYLSRUSA-N 487.984 3.992 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1 9065194 PLTHIZILRBCHFA-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1OC 9270282 YDWCCBYDLQFUOD-NHFXJNLRSA-N 459.882 3.644 30 40 JHEB CCOC(=O)C1=C(CSc2nc3ccccc3n2CCC#N)NC(=O)N[C@H]1c1cccs1 9630384 NHTNDIAUOKRFKE-IBGZPJMESA-N 467.576 3.975 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC 13506285 AMKRZHACAWKFLF-HSZRJFAPSA-N 469.607 3.691 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20057709 NHIGCNNCXDXERB-RUZDIDTESA-N 494.588 3.783 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc([N+](=O)[O-])c3)oc12 20219816 AOWLDCPEDDPZJN-NRFANRHFSA-N 479.489 3.880 30 40 JHEB N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)c1 20503640 XJNFNGOOCHCSJO-AZGAKELHSA-N 480.612 3.838 30 40 JHEB biogenic,in-vitro C=CCNC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O 21176773 RDRDOKHRPNPYRZ-UHFFFAOYSA-N 475.570 3.979 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 34701997 PKMNGALEPPSPIT-ORPRQENYSA-N 461.942 3.533 30 40 JHEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 101315595 LJEADAYZJIPPOT-SJBDXFSSSA-N 456.467 3.500 30 40 JHEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(Cl)cc1 408529298 CPUCZSJXMXGLMV-CQSZACIVSA-N 467.650 3.546 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408575440 WGULEAMIYGEKQJ-FSODHHQYSA-N 458.312 3.582 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(OCC(=O)O)cc3)C[C@H]1C)C2=O 524730863 AAWVVVKWYRSQDO-YYUOZPCZSA-N 487.892 3.739 30 40 JHEB biogenic COc1cc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc(Br)c1O 2632616 BXDSJUDHIDXTOS-MHGOYDKTSA-N 484.253 3.566 30 40 JHEB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3ccc(C#N)cc3)cc2)cc1 3240822 BWJZYKQILRQFMQ-UHFFFAOYSA-N 450.516 3.814 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(OC)cc1 9186592 HTWDWAWGNOAQCO-ZZIWUOEGSA-N 476.577 3.805 30 40 JHEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 9763428 CVNBWBCVICWHIT-WFBSDAATSA-N 482.345 3.977 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32635310 ABFAYIBGMXZNSX-OLRZEJHZSA-N 452.960 3.713 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC)cc1 100820311 ZQNDZSAZBNPCNF-VHXPQNKSSA-N 471.604 3.835 30 40 JHEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCCN(C)C 102928197 HGFGNPDQXIGMIN-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C 102929537 WOLYQVHFSQXHKZ-WOOAAIBNSA-N 493.541 3.967 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 139538127 NFCVADAXVPJJNL-INIZCTEOSA-N 451.552 3.695 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408565355 BUABIOOSZQSWQY-VJOOLPTMSA-N 457.914 3.872 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl 409105223 KAFKOWPNZYYANY-WOJGMQOQSA-N 458.301 3.845 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O 409282330 NGAZXIHQSWXQKS-CYBMUJFWSA-N 487.354 3.522 30 40 JHEB O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1 409355350 CAQJXTFZMJZNJA-UHFFFAOYSA-N 494.847 3.823 30 40 JHEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)CC1 4082756 YKCMPIKMFACLOY-LJQANCHMSA-N 459.550 3.914 30 40 JHEB CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C(C)(C)N1 8881733 MZLNLKDTLKNGQJ-UHFFFAOYSA-N 472.636 3.816 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 8917019 DGDZRPQUDYMEAD-XGCWNURASA-N 456.498 3.512 30 40 JHEB biogenic COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 9096910 RMEXTVMKACMDPF-FYJGNVAPSA-N 471.451 3.758 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC 9272625 IJTASIIXOYQBDR-QFIPXVFZSA-N 455.507 3.636 30 40 JHEB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 12624531 QTKOGNFRSQNZQI-NRFANRHFSA-N 469.563 3.931 30 40 JHEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc(S(C)(=O)=O)cc1 16680269 ZCUTUUPJOMTFHH-UHFFFAOYSA-N 461.540 3.561 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 16732885 MYXDXYSQCUVFQP-AUSIDOKSSA-N 467.518 3.947 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 35310637 SBIVHJKUKFSBBQ-UHFFFAOYSA-N 486.557 3.657 30 40 JHEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(I)c1O 59433710 YXCIXCADLRPOLZ-ZVBGSRNCSA-N 466.279 3.563 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)c(Br)c(Br)c1O 100248900 LAZQFRRQYOVZEG-SBHASDIQSA-N 450.152 3.848 30 40 JHEB COc1cc(OC)c(OC)cc1/C=C1/CN(C)C/C(=C/c2cc(OC)c(OC)cc2OC)C1=O 104374721 VMXWTXCPAUIJMI-LVTUVZGMSA-N 469.534 3.720 30 40 JHEB C/C1=C/CC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@H](C)C1=O 256333376 XNIXILZHFOBLTQ-FJGGRZDGSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro C=CCN1C(=O)N/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O 409127408 JJUMCSSAIYNXDO-LUHPIMIVSA-N 456.280 3.556 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cn(CC(N)=O)c2ccccc12 1531109942 MFEROPYSVBLXKN-RAWMCFOBSA-N 480.366 3.779 30 40 JHEB O=C1CCCC2=C1[C@@H](c1cccnc1)c1c([nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1=O)N2 2719244 LAVDUQUOIFDJAJ-GOSISDBHSA-N 461.503 3.930 30 40 JHEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1O 8443365 MJZLVZIYTHJQQS-NTEUORMPSA-N 452.273 3.897 30 40 JHEB N#Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 8862092 BHGMHVGJBFJKNR-UHFFFAOYSA-N 469.545 3.576 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9042761 IXQJPMGJVMTVLL-ZHHPLPSFSA-N 470.541 3.997 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC 9065001 VMMFPXSEMBLQHA-SBXHHDGASA-N 482.577 3.784 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9157963 JNHZBXBDBAFRAS-BYNJWEBRSA-N 455.518 3.769 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN1CCOCC1 9370651 JUURLUNOTAEEBF-RUZDIDTESA-N 494.588 3.703 30 40 JHEB COc1ccc(/C=N/N(C[C@@H](C)OC(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1 9850743 SWBFFVNVYDFBNO-CVLFLDGLSA-N 477.542 3.726 30 40 JHEB N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 13811026 DZRIBCNCVNQADV-YCYAQFAISA-N 457.942 3.694 30 40 JHEB C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 16682468 RJHIGQMYPMJXSO-ZMIGGIFCSA-N 483.593 3.939 30 40 JHEB CC(=O)C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccc(F)cc1 18117672 CQGIBKWKFYKSHS-SFHVURJKSA-N 473.507 3.572 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 19972574 IDVALCMXQRUHQV-DEOSSOPVSA-N 482.577 3.941 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N(C)Cc3cccc(F)c3)nnc12 21985215 YFJRMCIGZNKIFL-OAHLLOKOSA-N 451.527 3.509 30 40 JHEB O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 24193447 ISOLOVDBTZHPHB-UHFFFAOYSA-N 490.010 3.727 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 29188961 UXWNKZZHGRXVKZ-UHFFFAOYSA-N 483.597 3.917 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 32506322 BQEOBMASYROIBK-ACDXOUECSA-N 454.495 3.550 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973943 YHMXRNUNUQZQFZ-BBNBJWFKSA-N 452.941 3.735 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C 102729921 SOESZWLVGJEDKS-IBOXJLQUSA-N 456.451 3.905 30 40 JHEB Brc1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1 408721571 UIAAXVCOAUVUED-UKWGHVSLSA-N 489.131 3.571 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OC 409016818 VWVHQSRKXRPAFX-PGMHBOJBSA-N 464.518 3.848 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c([N+](=O)[O-])c1 1531297850 UASGIVOCXFFRSE-FSJBWODESA-N 470.283 3.804 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 2072110 FYBIAMJXXMOOAF-NIYFSFCBSA-N 493.556 3.961 30 40 JHEB O=C(N[C@@]1(C(F)(F)F)N=C(O)N(CCc2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1 9209425 YAZJULIUACKOAV-GOSISDBHSA-N 477.336 3.832 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9334520 VAABWMBGHSZQTI-HOGKFDNTSA-N 454.954 3.656 30 40 JHEB CC(C)(C)NC(=O)CCN(/N=C/c1ccc(Br)cc1)C1=NS(=O)(=O)c2ccccc21 9601156 JXTDWXFAHWUKGL-OEAKJJBVSA-N 491.411 3.539 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20228043 IOIZOZLKSHYPOQ-JOCHJYFZSA-N 456.514 3.763 30 40 JHEB Cc1ccc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 30295605 PAFAQEGOAPAWEK-UCQKPKSFSA-N 468.359 3.969 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)c1 102714464 GWZYUDMIRXCKNX-JBCNATCCSA-N 450.447 3.635 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102722956 UDGLXJBBHKUKRM-HOGKFDNTSA-N 460.486 3.729 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102882688 VZKVDHJAAZZCAW-WZLGSTDNSA-N 473.529 3.727 30 40 JHEB C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 409051481 DHSCLULCYRZUHB-PGMHBOJBSA-N 477.538 3.959 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC(C)C 409294920 PRRDYZZFBVYMDS-UHFFFAOYSA-N 488.338 3.689 30 40 JHEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409401808 CHPGWTCGNZDCRS-HNNXBMFYSA-N 488.456 3.714 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Br)cc1 938271 KLAKBGINLKJZIP-DNTJNYDQSA-N 473.190 3.966 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1cccnc1 8778034 LZAGXIZCWAZMCE-UHFFFAOYSA-N 462.579 3.929 30 40 JHEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 9548476 VNKVGHISXNFXBB-DEOSSOPVSA-N 479.558 3.720 30 40 JHEB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1OC 11158785 IPFWOHAPCKSDJO-UHFFFAOYSA-N 499.589 3.788 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 13550483 XDHBFSYRDJKCHR-FQEVSTJZSA-N 465.418 3.691 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)[C@H](NC(=O)c3cccs3)C(C)C)n2)n[nH]c1=S 23099687 YBRBNAAEWVWBPS-OAHLLOKOSA-N 462.626 3.629 30 40 JHEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1 25179935 PJMMPABJTXYTKF-OAQYLSRUSA-N 456.970 3.798 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S 27020852 AYEDDLFAYPAKCG-AQTBWJFISA-N 464.572 3.702 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 32506750 IEPHAFFLRWIVOW-ZWTLYLSISA-N 499.839 3.947 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32639239 YGWRTQYCTHSODQ-JFOZHCFESA-N 471.387 3.674 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 102557380 FFWJXUXSBZHOBH-SBXHHDGASA-N 480.561 3.620 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928635 UHCQXMXNRLBZGV-FIMCBBJJSA-N 451.519 3.867 30 40 JHEB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@H](C=O)CC(C)C)[C@@H](CC(C)C)C(N)=O 113230419 MQUQNJIRJAJICL-VABKMULXSA-N 475.630 3.670 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409005462 DPGNCCJBJVQCFM-ZHZULCJRSA-N 478.526 3.768 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 409053173 MGBATQQUGYAEPQ-ZHZULCJRSA-N 478.526 3.768 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 409058632 UITYRJWXHIDXMW-CDYFAGBUSA-N 470.503 3.569 30 40 JHEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC 409069192 WNDOBCLDYHWKQK-RCCKNPSSSA-N 490.512 3.832 30 40 JHEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409084354 XABBAWPUVMZDOZ-UHFFFAOYSA-N 494.949 3.964 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC 409169377 PWBUQSAQSDCUPW-JMIUGGIZSA-N 482.514 3.836 30 40 JHEB O=C(COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)N1CCOCC1 409301935 CCWULKOUROIREA-UHFFFAOYSA-N 474.561 3.564 30 40 JHEB C=CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409406503 QXMIGEPODLPHQK-GVAFMPQTSA-N 480.156 3.917 30 40 JHEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1nn(C)c(C)c1Cl 2782686 ATJHNALZRFFLHH-UHFFFAOYSA-N 462.004 3.813 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nnc(SCc3ccccc3Cl)s2)c1=O 8611521 WAGOPOCQLFFGIC-UHFFFAOYSA-N 478.946 3.667 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN1CCOCC1 9160945 PCPFOVISUFKFNO-RUZDIDTESA-N 494.588 3.641 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN(C)C 9274920 LFSCVTYWFFXLMH-DEOSSOPVSA-N 474.561 3.719 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 9328556 YYPBJROCEHJCAM-IUKMQXEJSA-N 472.541 3.955 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9373700 AKNUSRZDQURPON-HSZRJFAPSA-N 497.544 3.892 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2CC)cc1 12412078 SLVRSZDDCWGQQL-LIJORCRASA-N 469.519 3.542 30 40 JHEB CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1 13139367 LGMRPGAUWZSFIE-MFKUBSTISA-N 458.584 3.662 30 40 JHEB Cc1cc(I)ccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)NC1=O 13895256 GMSBXIZEOCJRHU-HNNXBMFYSA-N 465.316 3.848 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(F)cc1 59139944 PCPAKLNXLGVWFI-UHFFFAOYSA-N 454.523 3.741 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 226084787 LFXKLBKXKHZRIE-UHFFFAOYSA-N 451.504 3.580 30 40 JHEB N#Cc1c(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@H]3C2=O)sc2c1CCCC2 247703650 BOGPDTNBBYAQKN-QVVGJXRISA-N 488.525 3.581 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 408790437 WEOHBMUPCJJQNT-BJYWAJGPSA-N 484.530 3.959 30 40 JHEB CCCOC1CCN(C(=O)c2csc(Nc3cc(C4CCN(CC#N)CC4)nc(C)n3)n2)CC1 585294096 NUIDOXCVMHNPLL-UHFFFAOYSA-N 483.642 3.719 30 40 JHEB C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 12539790 UJYCAKDBHDQZTG-QFIPXVFZSA-N 479.606 3.711 30 40 JHEB C[C@H]1CN(c2oc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@@H](C)O1 13776157 YPVFASATRXVERZ-CWKSZPSFSA-N 454.577 3.604 30 40 JHEB CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 13960632 DYTAHPMGXBLAQE-QFIPXVFZSA-N 496.589 3.689 30 40 JHEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(OC)c(OC)c3)c2c1 15920414 SDKDLKPQANKDTB-HSZRJFAPSA-N 450.491 3.721 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc([N+](=O)[O-])ccc2O)cc1OC 18197766 CYEZOTROERQJOQ-ODXCJYRJSA-N 478.461 3.705 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 20289580 OWIUBTFKRSXLCD-QHCPKHFHSA-N 468.525 3.907 30 40 JHEB Cc1nnc(N/N=C\c2cc(Br)cc(Cl)c2OCc2ccc(F)cc2)n1N 22635425 HYSCXYVCPBRJQL-UYOCIXKTSA-N 453.703 3.880 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 32507569 MCKOTOJZAOWBNE-SUCZBDQYSA-N 484.521 3.819 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32635356 CJNUNKUHLVCCOZ-ZWTLYLSISA-N 471.387 3.674 30 40 JHEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 35355144 VPRLQRSBPLVZJW-HNNXBMFYSA-N 494.901 3.781 30 40 JHEB CC/N=C1\S/C(=C\c2cc(I)c(OC)c([N+](=O)[O-])c2)C(=O)N1CC 59104095 AIJYUSLQMUVUCI-LVFICAAZSA-N 461.281 3.520 30 40 JHEB Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4cc3n2C[C@H]2CCCO2)cc1 101110485 PLMHQYHSAQOYQH-ZKLRHWBXSA-N 452.514 3.663 30 40 JHEB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1 222704623 IKTGMZYNTLDYPZ-UHFFFAOYSA-N 451.504 3.775 30 40 JHEB Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(I)cc3C)C(=O)NC2=S)cc1 408763930 GMKHYQVXFJSUKG-LKKXKRCMSA-N 477.327 3.674 30 40 JHEB COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccc(OC)cc1 409244239 ZXMYGAQVNSPZPU-CTQHVUFMSA-N 486.546 3.806 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C)c(C)c3C(=O)OCC)nnc12 3293986 PDKGJMDXELSNLI-UHFFFAOYSA-N 497.602 3.816 30 40 JHEB C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 4783261 HCKFPALGXKOOBK-VARPQBCJSA-N 496.575 3.556 30 40 JHEB biogenic,in-man CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C(=O)OC)cc3)S2)cc1 6500817 KGVCOLBTJYGJPA-ZSMQMEODSA-N 455.536 3.852 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 8837465 FIQDLMZZIOVKRB-OAQYLSRUSA-N 452.942 3.826 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9044522 AEDJYONUYZYFJO-NPJIAGGLSA-N 494.588 3.626 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 9186527 XKJVYARUCVBDSW-HOGKFDNTSA-N 467.522 3.675 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1 9239953 QHPMACPXESXHOQ-QHCPKHFHSA-N 495.576 3.513 30 40 JHEB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 12729079 AQCWNDIQNLDGAJ-OXJNMPFZSA-N 475.574 3.754 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1 13618956 HNEKAAODVIQWLH-QFIPXVFZSA-N 470.953 3.649 30 40 JHEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 14069294 XZEHGCGXHMREQU-UHFFFAOYSA-N 453.593 3.913 30 40 JHEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 20234050 KGPOWKCAPRUMCR-UHFFFAOYSA-N 465.531 3.604 30 40 JHEB C(=N\Nc1nnc(N/N=C/c2ccc3c(c2)OCO3)c2ccccc12)\c1ccc2c(c1)OCO2 31669999 BPNMIZMKXIHORY-UIXGLJBASA-N 454.446 3.979 30 40 JHEB N#Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(O)n2)c1 71765045 LXWKGDWAWOLUKL-UHFFFAOYSA-N 495.369 3.924 30 40 JHEB CCOC(=O)/C(=N\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccccc1 100844884 HXIRHKDTQPJNRS-KQWNVCNZSA-N 460.508 3.624 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 102505574 BJKPWGWSYJCALY-SBXHHDGASA-N 458.562 3.863 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409356693 NNDRTJDJRAHISL-UHFFFAOYSA-N 468.535 3.789 30 40 JHEB C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CCCCC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4237035 XREOGJVRSRMADX-BTMGPYGNSA-N 489.682 3.559 30 40 JHEB biogenic,in-vitro COc1nccnc1NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 6126091 CSUWYYZYLQQHPA-ZHACJKMWSA-N 489.351 3.857 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 9282214 HLYVEHBCJQBZIH-QHCPKHFHSA-N 469.534 3.963 30 40 JHEB Cn1c([C@H](C#N)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)nc2ccccc21 9546047 VKADJJJZCAWQPH-HXUWFJFHSA-N 456.527 3.815 30 40 JHEB C=CCn1c(Sc2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])nnc1C1CCCCC1 12565472 CMZUAIZOGBDYEQ-UHFFFAOYSA-N 451.574 3.822 30 40 JHEB O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1 12583292 PERRNIYXXDBIAY-SHHOIMCASA-N 467.591 3.581 30 40 JHEB Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 12852938 RGVHPBBJSSQHAQ-UHFFFAOYSA-N 451.573 3.742 30 40 JHEB N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc2c(=O)n(/N=C/c3ccco3)c(-c3ccco3)cc12 16430098 DJHBBJNQZMZNNH-LGJNPRDNSA-N 457.833 3.808 30 40 JHEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)cc1C 17824083 VMDPAZZHRVIKEL-KGVIQGDOSA-N 450.564 3.899 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20191340 VLJVBQFOYUEESM-HSZRJFAPSA-N 452.526 3.689 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C#N)c(I)c1 33760151 SSKMZCZBBCOBRQ-SSDVNMTOSA-N 464.332 3.560 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319200 AVXRAUXAAJXVIN-ORQAUUSJSA-N 487.647 3.522 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OC(=O)c1cccs1 9561718 LQSWHPJVLDDFSU-CIAFOILYSA-N 475.504 3.505 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 9672945 DHWPOWONYQDRSR-LVWPNOBMSA-N 454.567 3.709 30 40 JHEB C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10807834 NVZNJVHGSUZBTL-OAHLLOKOSA-N 475.954 3.570 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccoc1C 12601007 ACUNXLCTZXOZFY-LBPRGKRZSA-N 457.581 3.801 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Cl)c2)cc1OC 18200734 CUNXEQCZVNHCDL-LHSJRXKWSA-N 451.914 3.947 30 40 JHEB COc1ccc2nc(N3CCCN(S(=O)(=O)c4ccc(Cl)c(F)c4)CC3)c(C#N)cc2c1 20151372 OIWRYNWKUHNREC-UHFFFAOYSA-N 474.945 3.809 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl 20192039 KKMDENDGCDYOIN-OAQYLSRUSA-N 488.968 3.896 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20443815 AMLUTDJTJZQFHD-QMHKHESXSA-N 450.535 3.549 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 22743157 YVZJUJKTNOQUJA-CYBMUJFWSA-N 485.591 3.616 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102799399 UUAHJFWYUQWONV-CEKHLOFYSA-N 455.894 3.727 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1 223096436 IWVIMUNCLITICH-UHFFFAOYSA-N 460.606 3.959 30 40 JHEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1 409374007 XPSLFXABINLHBX-FOKLQQMPSA-N 494.358 3.568 30 40 JHEB COc1ccc(C(=O)Oc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409409673 PWXYFRFINYNVLP-LATRNWQMSA-N 495.329 3.818 30 40 JHEB NC(=O)COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385580 VWYPNMZVEVNFLY-LGJNPRDNSA-N 477.318 3.572 30 40 JHEB C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 8917477 PQHKZYOOZQGLHW-UHFFFAOYSA-N 482.012 3.794 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 9291553 PCYMDNFXDMKXEF-QMHKHESXSA-N 459.502 3.581 30 40 JHEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 9482089 CEZRPTYJYUWHDV-JJFYIABZSA-N 452.440 3.808 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 9492091 WARWISMJHYITNJ-UHFFFAOYSA-N 459.571 3.613 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2C)cc1 9850409 JVMQMGUNHFTCRM-AMSVNNNPSA-N 483.546 3.630 30 40 JHEB C=CCn1c(SCC(=O)NCCOc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 12939864 SPKUSZUKYCKEOA-UHFFFAOYSA-N 485.631 3.819 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n(Cc2ccco2)c1C 14019778 YAYZZXIEMOHTIK-UHFFFAOYSA-N 472.549 3.537 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(=O)OC)cc2)cc1 16805747 SDNMIEQAHLXOHF-QFIPXVFZSA-N 465.502 3.653 30 40 JHEB COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 18227817 GEMODPPJYICMKM-JXDROGBKSA-N 495.582 3.917 30 40 JHEB aggregator C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OC)c2)cc1 20440313 TVLLSMQZEFQZRC-DEOSSOPVSA-N 480.561 3.886 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147353 DPIGIZBBLVJDNL-MHZLTWQESA-N 479.552 3.575 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310138 YYZAYUMDUOGEAX-JITNXMJGSA-N 487.043 3.929 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC 102490816 AIBDAEHGQJWKLH-SBXHHDGASA-N 482.577 3.784 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408566836 PJINQQHFFGBCIO-AYEZKCMBSA-N 469.925 3.968 30 40 JHEB COc1cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc(OC)c1OC 408727732 RRKINHPFGAYYQX-WGOQTCKBSA-N 471.521 3.674 30 40 JHEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409140868 GKWUABKANHFJFN-SFQUDFHCSA-N 460.271 3.949 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)cc1 409407160 LKNAXVYCRILWAX-HZVDNRATSA-N 451.866 3.968 30 40 JHEB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c(C)c1C 8726798 ITQIUMVNOCEKIV-QGZVFWFLSA-N 458.609 3.782 30 40 JHEB COc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 8872337 FJAZXTQRGRRPIP-OEAKJJBVSA-N 484.358 3.669 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 9065509 NBPOZTMHFWBSPD-HXUWFJFHSA-N 473.913 3.787 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 9191243 CDMVSLHURMQDLT-FQEVSTJZSA-N 479.514 3.799 30 40 JHEB C=CCN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 9495822 SALBADGICMTDMX-UHFFFAOYSA-N 457.335 3.580 30 40 JHEB O=C(COC(=O)/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 15912828 OQSKIYYPUPVSKW-OUKQBFOZSA-N 489.981 3.786 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC 20561629 SZIDGDDCGRMEME-KSWFMABOSA-N 471.550 3.659 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)c(OC)c1 33660369 GAVYFCJPFQZRJH-SRZZPIQSSA-N 469.348 3.697 30 40 JHEB NC(=O)CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 34889127 MVDSSCKNFCDBCU-OQXJXCHTSA-N 488.547 3.743 30 40 JHEB O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 59387009 TZHUQHYUELBEDR-UHFFFAOYSA-N 463.247 3.896 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)ccc1Cl 100231481 IIFVFNBDUIKLQB-ODIHBWDWSA-N 450.878 3.774 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3\C[C@@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 100849111 STWHQTXQXTWHIW-YLKGITQWSA-N 470.595 3.982 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)oc12 102527409 FYHFGRVUDPBNIR-AYWGPLOBSA-N 476.529 3.585 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 102732264 NJRRWIXSVYTCFN-YDJIHCHBSA-N 465.418 3.535 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1 409054410 JOFSGCVIJQLCNY-CDYFAGBUSA-N 454.504 3.951 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1 4787885 INBQNYDSBYCKSP-NNIZRDCOSA-N 483.561 3.890 30 40 JHEB CCOC(=O)N1CCc2c(sc(NC(=O)CSc3nnc(-c4ccco4)o3)c2C#N)C1 8637013 KRGWGIAKKSNUCM-UHFFFAOYSA-N 459.509 3.508 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9274433 UKXGGKXRSRDCQW-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB C=CCN(C(=O)/C=C/C(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13505907 BXUICNMUTYMQIH-XXFRDUSWSA-N 450.539 3.601 30 40 JHEB COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1 13655156 CFJHSLXAJZTVKG-UHFFFAOYSA-N 451.548 3.591 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1O 14920027 WXEMYLHDDXIYGK-LGJNPRDNSA-N 489.458 3.631 30 40 JHEB CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1 15401582 XXOCMRUCIZRFLB-NYEJGYRBSA-N 495.604 3.678 30 40 JHEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)nc1C 22972860 BZICBEQXGCOGBP-UHFFFAOYSA-N 472.987 3.980 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101309087 AIGZJTPIXNCJMU-FZVFMAQTSA-N 464.996 3.583 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1OC 102741358 VMDKAFGDYXSUFO-SELCWUDQSA-N 455.467 3.629 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)s1 225794909 FARCNYOQZLGPED-UHFFFAOYSA-N 491.576 3.558 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(C(=O)O)cc1 409020813 UESGQTRBQIHUDN-LEBWSYRMSA-N 470.503 3.869 30 40 JHEB CC[C@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@H]2C1=O 2297016 OEFRLQLJAMIXFP-FYYLOGMGSA-N 467.477 3.705 30 40 JHEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3OC)c3nc4ccccc4nc23)cc1 2408192 ZOHBYFIZRBSBOX-JFLMPSFJSA-N 487.541 3.899 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 8859356 XIJAWHHWGMOJAD-RUZDIDTESA-N 494.588 3.703 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 9312740 IDYNJJQQVJXZNH-OAQYLSRUSA-N 450.447 3.879 30 40 JHEB C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@H]1COc2ccccc2O1 9994779 OHQGZIOGBMGAPL-OAQYLSRUSA-N 479.562 3.516 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nnc1[C@H]1CCS(=O)(=O)C1 12819016 GHECMISMFVUZIK-KRWDZBQOSA-N 488.610 3.888 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)cc2C1=O 15020236 UNPSXXQRHDVIQX-IRXDYDNUSA-N 481.574 3.673 30 40 JHEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 20612090 ROHRUTAYOFATLK-WLILXIKNSA-N 450.623 3.844 30 40 JHEB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(OCc3ccccc3)cc1)n2CCc1ccccc1 96306588 FGSRSESUOCNUNP-RDRPBHBLSA-N 494.555 3.691 30 40 JHEB CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1[N+](=O)[O-] 100252047 JQBWRAAMSGRMLY-YDZHTSKRSA-N 485.591 3.972 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]46 100995006 CXHIOPALQZANEL-WAGQUMMOSA-N 482.540 3.751 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 102170208 MBRRHRZDNOOFNG-AYWGPLOBSA-N 484.618 3.927 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102859556 GXHCGXXGUDBBFZ-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 103441890 MAUJHCNAAHJBHQ-SOYKGTTHSA-N 460.559 3.746 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(O)c(OC)c2)c1 408702892 UNIMEMWKYRPDBT-QFIPXVFZSA-N 455.507 3.803 30 40 JHEB COCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O 3646412 GWXXTEFWRYKTNH-OAQYLSRUSA-N 465.509 3.891 30 40 JHEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 9137485 BWBRCNZOWYUBGG-AFUMVMLFSA-N 492.517 3.550 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9313015 LKFVOTARVSHWMU-OSPHWJPCSA-N 463.578 3.606 30 40 JHEB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 9491476 QEBDNJKJDWTCNI-ZDUSSCGKSA-N 460.987 3.916 30 40 JHEB COc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3Cl)S2)cc1OC 9851588 BAUVSBKNZVABGG-OLGPUJBVSA-N 481.361 3.961 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1OCC 9969655 IIYWIXAUGMWQJE-REWPJTCUSA-N 457.548 3.776 30 40 JHEB O=C1/C(=C/NCc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575808 MHENMYPLRVGHSW-JAIQZWGSSA-N 472.519 3.780 30 40 JHEB C=CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2scc(-c3ccccc3)c2c1=O 24193323 CFXPUAFBOUGGNZ-UHFFFAOYSA-N 498.674 3.630 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C)c1C 33870904 BNYHZOXCQGUIJL-UHFFFAOYSA-N 467.570 3.923 30 40 JHEB CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 59536472 NDUAFKQRJBCOPM-SRZZPIQSSA-N 469.348 3.697 30 40 JHEB Cc1c(CC/C(O)=N/[C@@H](CCCNC(=N)O)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 82056196 GKQVEGVYFVFOQA-SFHVURJKSA-N 483.521 3.931 30 40 JHEB biogenic C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 85902466 JNTPTHFPUSDLKD-FETWDGRWSA-N 472.582 3.680 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 102874204 VUOROKBEYIMLBV-MOBKVPTQSA-N 475.457 3.629 30 40 JHEB CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC 409125276 DRNQFYVKAAFBOV-QGZVFWFLSA-N 466.328 3.711 30 40 JHEB O=C(O)c1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)ccc1Cl 409380198 KDCUDAPRVBOKAB-KSEXSDGBSA-N 481.730 3.789 30 40 JHEB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 409387832 RMUUGKXONXYIBP-GOTSBHOMSA-N 486.480 3.649 30 40 JHEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 1531383916 CHPGWTCGNZDCRS-NXYZXBHKSA-N 488.456 3.714 30 40 JHEB COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n21 634701 UPNDKKISNSACFU-AOLPSBPOSA-N 471.582 3.931 30 40 JHEB CCOC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1nnnn1-c1ccc(C)cc1 2304879 NYFCVVHPEKWULW-PGMHBOJBSA-N 461.345 3.814 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc([N+](=O)[O-])c1 9234876 HUYXQLACLYEIIY-BUANBSPESA-N 491.548 3.705 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9280125 XIKCJYXMXYMDNH-IUKMQXEJSA-N 490.556 3.976 30 40 JHEB CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=N/O)cc2OCC)cc1 13915448 BNDYTVYZBRUXPP-SSDVNMTOSA-N 465.300 3.850 30 40 JHEB CN/C(=N\c1cc(Cl)ccc1Cl)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 15930216 BTLKWALVMGYASF-HNNXBMFYSA-N 452.319 3.964 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC1 16181433 VAMGJZSTMMPJGU-UHFFFAOYSA-N 465.506 3.636 30 40 JHEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc3c(c2)OCCCO3)=N1 57401652 OLAPLPSRPJEBMY-UHFFFAOYSA-N 452.536 3.770 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 102712320 YENCTGNNRZVMNH-NPJIAGGLSA-N 494.588 3.626 30 40 JHEB COC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408791044 SQVZKJRPIYAVFA-HXUWFJFHSA-N 453.878 3.633 30 40 JHEB O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(Cl)cc1Cl 409209105 GADTUXHBVOQQAG-NHDPSOOVSA-N 451.318 3.733 30 40 JHEB Cc1ccc(NC(=O)Cn2cc(C=Nn3c(O)nc4ccccc4c3=O)c3ccccc32)cc1 409343287 DUXHXADFRKCOCC-UHFFFAOYSA-N 451.486 3.886 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409353035 FZOAVYNNEWUKMR-UHFFFAOYSA-N 493.589 3.610 30 40 JHEB CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O 1410055 RESTWSDOUGOLLB-UHFFFAOYSA-N 452.919 3.956 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 8383902 HJALDDSWYLIOHX-WNSKOXEYSA-N 467.518 3.642 30 40 JHEB CCCCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 8836178 PUNUGPQMRWRGLL-WKULSOCRSA-N 490.564 3.995 30 40 JHEB C=CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1C1CCCCC1 13023649 XIAWLMSQCOZQED-UHFFFAOYSA-N 469.655 3.753 30 40 JHEB C=CCc1cc(/C=C2\C(=O)N(c3ccc(CC)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)O 16161649 OPFGBABHBNXJGP-UNOMPAQXSA-N 464.474 3.956 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 20134080 HIDMFCFNIYUSSI-JOCHJYFZSA-N 462.502 3.749 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 20149716 XKMYGMQAZKGJKN-IBGZPJMESA-N 472.567 3.978 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32507617 XMSXAVLMMNHCIT-RLKXQLGISA-N 485.414 3.846 30 40 JHEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C 36638725 JBMGCSXVHQAATD-LOFIDCACSA-N 459.431 3.713 30 40 JHEB COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)nc(OC)n1 100005010 PSOAMHBLZMLEFZ-SRZZPIQSSA-N 493.339 3.513 30 40 JHEB Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101312933 BWWZSMMKNUBOQI-FZVFMAQTSA-N 464.996 3.637 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O 102717308 MSRJQCHRKMHWMB-SBXHHDGASA-N 482.577 3.727 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102723992 UTBRKKSMYNBSMG-MOBKVPTQSA-N 486.540 3.615 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 102882692 VZKVDHJAAZZCAW-IYGWJSLMSA-N 473.529 3.727 30 40 JHEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 147872291 CLYMKJIBBTXZRY-AWEZNQCLSA-N 462.333 3.666 30 40 JHEB O=C(O)COc1cccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c1 408748266 BAIJYXRMIZHGMV-VIZOYTHASA-N 478.280 3.712 30 40 JHEB C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c(/C=N/N=C2NC(=O)CS2)cc1[N+](=O)[O-] 408975188 IZKYWJBZTBNCNC-GAOZUZCBSA-N 458.588 3.905 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409297098 JUOBNEKMRLADJH-LBPRGKRZSA-N 474.311 3.600 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409363920 UXHVTZDPSLBTHD-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB Cc1c(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 1004152 AHYXVSLQGYMYFO-ZROIWOOFSA-N 461.840 3.627 30 40 JHEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(OC)c3)c3nc4ccccc4nc23)cc1 2429712 SBLARDBODXBDKB-JFLMPSFJSA-N 487.541 3.899 30 40 JHEB CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 3117447 VPSFZAWAIQCSOH-LJQANCHMSA-N 453.564 3.825 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 8415674 XQOAPPQSJLUJBM-HUVFLSCGSA-N 490.556 3.804 30 40 JHEB CC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F 12402726 XVZLISBYWMFSIR-JOCHJYFZSA-N 495.523 3.881 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc1 20308957 CVTINSVBHVMUEM-NRFANRHFSA-N 458.942 3.974 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1OC 20411908 QMOXFXXAZCZGQH-NRFANRHFSA-N 480.517 3.599 30 40 JHEB biogenic CN(CC(=O)Nc1cccc(F)c1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N 58133225 JSZQBXWGZIMZFE-UHFFFAOYSA-N 461.522 3.858 30 40 JHEB CCOC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 72481722 FNPXMHRZILFCKX-REAJSPMHSA-N 488.577 3.699 30 40 JHEB world C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 85902512 LJRWPDIUIZTLOJ-JTZMCUMBSA-N 478.655 3.572 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC 102546597 DQYGMTKXXKMBSO-SBXHHDGASA-N 497.544 3.713 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C 102932536 CBSTZQBNJTVPMB-SBXHHDGASA-N 482.577 3.871 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OCC(=O)O)cc3Br)S2)cc1 408960122 CAXVCFCGSCVYLU-CAOOACKPSA-N 493.335 3.821 30 40 JHEB CCOc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc(C#N)c(C#N)nc32)cc1 1907201 KSAJRSLYZSJALK-UHFFFAOYSA-N 478.921 3.631 30 40 JHEB Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1 2292814 NHASLJQLFNPPAS-UHFFFAOYSA-O 498.378 3.580 30 40 JHEB C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCCCC1 4237022 COFVPRQODURVQR-LDWUQXNOSA-N 491.654 3.696 30 40 JHEB biogenic,in-vitro CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 4789555 WOEREEYUBHDLOJ-PRPYNDMISA-N 471.550 3.660 30 40 JHEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 9508798 YKAVZKPBPCDHIN-UHFFFAOYSA-N 495.001 3.939 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1OC 9670019 SVSRHAQVPNTTHZ-UHFFFAOYSA-N 483.619 3.910 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c(Br)cc1OCC#N 15931983 VEVXHCXYIJBJND-MFOYZWKCSA-N 488.319 3.950 30 40 JHEB COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(OC)c1 19852371 HMRNHARLHSNFEA-UHFFFAOYSA-N 451.533 3.884 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1O 20309015 VPIOVMGOHJTKKJ-NRFANRHFSA-N 491.371 4.000 30 40 JHEB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C#N)c5)n4ccn3n2)cc1 38487012 VLVBEPSXWPWHPT-UHFFFAOYSA-N 455.503 3.655 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 101308483 XOOZXQZIEGNIMX-LKPYKVMKSA-N 472.485 3.689 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928637 UHCQXMXNRLBZGV-XTNNDJGYSA-N 451.519 3.867 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408569739 XNRNIGTUXKWXOF-ITVLPCRDSA-N 488.338 3.591 30 40 JHEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c([N+](=O)[O-])c1 408727590 FODYDAMDXUHDFO-SRZRKRBTSA-N 468.465 3.527 30 40 JHEB COc1cc([C@@H]2NC(SCC#N)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 408992571 UECRWRYLGPWODW-FQEVSTJZSA-N 452.536 3.882 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC#N 409155808 CXIVDPWXCAMWOL-MOSHPQCFSA-N 451.504 3.971 30 40 JHEB O=C(O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409401297 BBLXEHOGAGCSRR-UHFFFAOYSA-N 478.848 3.971 30 40 JHEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C 9661726 RDGWWLITNOMHAB-SSDVNMTOSA-N 460.332 3.637 30 40 JHEB N#Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 14199880 RPOIBKJLIBTLIE-UHFFFAOYSA-N 496.029 3.801 30 40 JHEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1OC 20491676 INNRBTRHQLYWIB-UHFFFAOYSA-N 452.536 3.884 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 32506387 PAFNQQZPGWMIFR-GAMBYUGMSA-N 468.522 3.940 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102548089 QDNPYXNZWTXBHJ-SBXHHDGASA-N 485.492 3.866 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102722961 UDGLXJBBHKUKRM-MOBKVPTQSA-N 460.486 3.729 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC#N 408990133 MTTJXKKTNQRGCD-QNGOZBTKSA-N 459.502 3.945 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409306713 QPBXUBORRMACTR-ZDUSSCGKSA-N 488.338 3.689 30 40 JHEB C=CCOc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1 2055784347 QISMOEOJBCIALP-UHSQPCAPSA-N 483.568 3.684 30 40 JHEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)ccc1OCC#N 3285077 LZIHQBCVZXRXLO-XBXARRHUSA-N 459.296 3.864 30 40 JHEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 8869639 ZUKPNGHRWDWDCY-AWEZNQCLSA-N 462.333 3.666 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc21 9683491 GUHHENIKAVHYGW-MRXNPFEDSA-N 458.609 3.900 30 40 JHEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 16097346 URYYUWZDDZNUKH-QFIPXVFZSA-N 468.542 3.886 30 40 JHEB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O 16694410 UXPFZIRHJFEKEJ-PSLXWICFSA-N 498.634 3.777 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 20263575 MRQWFPGJZOMUKZ-VWLOTQADSA-N 494.588 3.785 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264473 VPPDDUYVRJFBER-XMMPIXPASA-N 480.536 3.691 30 40 JHEB C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 22573063 AMHYWSAFRSEKSE-YVNNLAQVSA-N 464.263 3.652 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1 32507359 ZPTBNCANMLHESK-DZNXQGIDSA-N 485.414 3.846 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2 32986286 XQMJUSOZYRDKSD-CQSZACIVSA-N 468.510 3.877 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 35898333 YKUNGWPTQJSVOV-HNDQOOCDSA-N 456.495 3.550 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](NC(=O)CC)C2)ccc1Cl 62620984 VGBHGHISWBSKEJ-LJQANCHMSA-N 490.025 3.852 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100975379 WPRJSAFCHZZTSM-LRWZUSMTSA-N 465.984 3.686 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 102879543 VJJOEDXNRJRNIG-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102925396 YUQWSSNVUYHDAN-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C1=O 409127412 JJUMCSSAIYNXDO-ZECSTPGPSA-N 456.280 3.556 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409217116 RXCMUFPDLXJVFU-CJLVFECKSA-N 479.558 3.763 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(O)cc1)C2=O 524729615 AKAAJHLHGPSVDS-XPZKFQLMSA-N 483.904 3.543 30 40 JHEB biogenic CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 3295046 MCSOKBPSJSMDFN-UHFFFAOYSA-N 489.619 3.715 30 40 JHEB aggregator Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 4174615 DVGDBZPNAIMRAV-WNSKOXEYSA-N 464.484 3.690 30 40 JHEB C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1OC 8855642 KBLPVMIKCRTELM-OAQYLSRUSA-N 450.564 3.832 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 19904787 ZPMCMUVNDOAUSR-BCHFMIIMSA-N 493.556 3.961 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 20608662 DHWPOWONYQDRSR-ZAOYMGCJSA-N 454.567 3.709 30 40 JHEB CCCCCCCCN1C(=O)/C(=C/c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S 97946615 MMAWTSKFEXPWCJ-JXAWBTAJSA-N 474.652 3.969 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 225473637 GRUBUNCRLCAWRX-SECBINFHSA-N 467.425 3.916 30 40 JHEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cccc(Cl)c3)o2)cc1 408720931 HDQIGJAUXJQMIQ-MSXFZWOLSA-N 460.885 3.963 30 40 JHEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1 2250868 OFDGJHDETRPOAS-RWPZCVJISA-N 454.490 3.623 30 40 JHEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)sc2c1CCCC2 8397307 UXHRTPFNNVGPRR-WGOQTCKBSA-N 481.578 3.831 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)c2C#N)C1 9494267 JNBAKLRKMHXKFP-VERVWZFWSA-N 454.577 3.528 30 40 JHEB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)[C@@H]2c2cccs2)cc1 9539257 XQFMLKRJSGLCQF-ANJVHQHFSA-N 453.564 3.748 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 13569581 QBYIIDBFACJFMT-HXUWFJFHSA-N 477.344 3.905 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1Cl 16733701 ULJYHIXOXADDMC-OAQYLSRUSA-N 474.941 3.593 30 40 JHEB CN(Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@@H]1COc2ccccc2O1 23957189 RRNNTCNBAHRTIC-GOSISDBHSA-N 458.543 3.920 30 40 JHEB N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 28960917 SKJNYRFFJUUMBS-UHFFFAOYSA-N 452.558 3.936 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1 32504987 GMZSQHNPLZZFMW-LNQCCUSDSA-N 479.421 3.602 30 40 JHEB COC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C(=O)O)cc3)c3ccccc3C2=O)cc1 100919209 BTBGSWUTOUVBTF-MEFGMAGPSA-N 490.493 3.542 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F 101314678 DNGJGPLAYKWIPU-OLRZEJHZSA-N 452.960 3.632 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 102722155 CQRVXLIHACMRNM-AYWGPLOBSA-N 469.534 3.812 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C 102799972 IVHKMKZELOSETG-LFVOPCPISA-N 493.541 3.967 30 40 JHEB O=c1c(/C=N\Nc2nc3ccccc3s2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12 102944088 SOXMGAMEGWCWKE-OYKKKHCWSA-N 497.569 3.877 30 40 JHEB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 408548045 CIZKCPBVAYOTRX-CAOOACKPSA-N 460.273 3.510 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Cl)ccc21 408583387 ZPMABBFODSUBHM-UHFFFAOYSA-N 489.757 3.990 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC 409296297 QKKGAGQTQWLAFT-UHFFFAOYSA-N 475.299 3.919 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9242839 JNJLQAGMYWERFM-OAQYLSRUSA-N 450.447 3.879 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556918 SRVGSXNYTFVESY-RUZDIDTESA-N 468.937 3.866 30 40 JHEB C[C@H]1CCCCN1C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 9613096 NJXICJSIOLLLII-INIZCTEOSA-N 490.585 3.571 30 40 JHEB Cc1ccc(C)c(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 13129151 CVJDNWTYQRFGED-LBNMDVIHSA-N 461.609 3.584 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 13713868 SLXYVPNUQYAYLX-HXUWFJFHSA-N 473.913 3.787 30 40 JHEB COc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3C#N)C2=O)cc1 19889633 AUVMQILUDLQWSE-FQEVSTJZSA-N 469.526 3.815 30 40 JHEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 24095232 OQYUILHXLRFETA-RBJSKKJNSA-N 456.542 3.845 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1 32506492 LOORBXJPSIKIOK-QVYPKILJSA-N 497.411 3.741 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32634995 MYFLPROWAYCSPE-QVYPKILJSA-N 497.411 3.822 30 40 JHEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(I)cc2)c1 408720250 KJLOJBRQNKCUCB-KEBDBYFISA-N 471.262 4.115 30 40 JHEB C/N=C1/S/C(=C\c2cc(Br)c(OC)c(I)c2)C(=O)N1C 408854423 FNHBHPJEWLOKLR-NZSUIAPYSA-N 467.126 3.594 30 40 JHEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531234022 CYFPTWWIHNGVEK-YDZHTSKRSA-N 469.295 3.914 30 40 JHEB CC1(C)C(=O)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534691060 OWWWUQGNBIMWIC-HHFFFDRZSA-N 456.579 3.729 30 40 JHEB C=CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 3424058 AMWTXNIZADVLFI-UHFFFAOYSA-N 490.931 3.903 30 40 JHEB COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n2)cc1 9336659 OKMJCLFIUOQHAE-SFHVURJKSA-N 466.567 3.680 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 20171005 XUAOJENPUMSPEQ-QFIPXVFZSA-N 456.539 3.915 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1 32507360 ZPTBNCANMLHESK-OLRZEJHZSA-N 485.414 3.846 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 59139950 DFPWJSZUYYKNIC-UHFFFAOYSA-N 481.530 3.510 30 40 JHEB C=C1C[C@H]2[C@@]3(C)C=CC(=O)OC(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C 72320638 JFYYCQXZVIOBKU-PEDWHANUSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro Oc1ccccc1/C=N\CCN1CCN(CC/N=C\c2ccccc2O)C1c1ccccc1O 84459801 KDSMPPGYUMXFDK-HNXTVNFMSA-N 458.562 3.658 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310174 GJCQYROKIPTRHM-LBINKXCOSA-N 495.022 3.591 30 40 JHEB CCn1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1 101528320 WMSVCIYUKGQLET-HXUWFJFHSA-N 470.371 3.976 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 102169329 UTQNCULHBFVGEH-IUKMQXEJSA-N 493.604 3.569 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102803921 ZPXKNRNTDJARHH-GHNGSUTGSA-N 456.476 3.697 30 40 JHEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 408563004 HQNGBMQNIKMJIV-GOSISDBHSA-N 468.229 3.587 30 40 JHEB C#CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531263374 QFABYKAZPIHBMD-YDZHTSKRSA-N 469.295 3.914 30 40 JHEB COC(=O)c1cc(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(C(=O)OC)c1 3260887 GBTJKKKGKUVBQL-MFKUBSTISA-N 465.531 3.971 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccc(OC)c1OC 9210794 YUTUHDSAKCAFEM-JOCHJYFZSA-N 469.534 3.963 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN1CCOCC1 9370653 JUURLUNOTAEEBF-VWLOTQADSA-N 494.588 3.703 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9423396 FOMKZOPWWJEXLW-DDYGHQHPSA-N 488.631 3.718 30 40 JHEB C=CCn1c(SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)nnc1C1CC1 12902263 GGVKIVKJUNDUFH-UHFFFAOYSA-N 454.596 3.833 30 40 JHEB CCOC(=O)N1CCc2c(sc(NC(=O)CSc3nc(C)cc(C)c3C#N)c2C#N)C1 12924127 ZZQFBAZGYMMXES-UHFFFAOYSA-N 455.565 3.749 30 40 JHEB COc1ccc(/C=N\NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1OCc1ccccc1 96703984 VCINGHQNCCVZIY-XYGWBWBKSA-N 498.630 3.845 30 40 JHEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1ccccc1 97940152 CZZZHNLLAIEQJL-JXMROGBWSA-N 460.280 3.657 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316306 LXLNWMSDRLLHPJ-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl 102882403 OURRJNBOXGLJCR-MRJHHRETSA-N 486.952 3.509 30 40 JHEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 195435429 IZXJDWLNVCIZQW-LTMODKEVSA-N 475.609 3.753 30 40 JHEB C[C@@H]1COC[C@@H](C)N1CN1C(=O)/C(=N\c2ccc(I)cc2)c2ccccc21 226761010 GJJPPYGYWAGMIG-CPZIULHYSA-N 475.330 3.825 30 40 JHEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 408807159 GKOYKPYAVYHYLX-RCCKNPSSSA-N 456.454 3.858 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1 2525264 USLNGHIZGCHFQQ-OXQOHEQNSA-N 484.361 3.567 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 8837709 NCAGIHNJESESET-XMMPIXPASA-N 464.562 3.694 30 40 JHEB C=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 9168024 CINNBBDVYCRYMI-FQEVSTJZSA-N 474.652 3.824 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)nc2ccccc2c1=O 9283158 KYXJFBJVCPZOTK-CYBMUJFWSA-N 468.604 3.599 30 40 JHEB N#Cc1c(CCCNC(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)n[nH]c1N 9798346 WAJHDPAXTBFOMN-UHFFFAOYSA-N 459.941 3.791 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)CC)c1ccc(OC)cc1 12491317 WNUYIZGNUKKCHM-HSZRJFAPSA-N 470.570 3.771 30 40 JHEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 22976040 ZHBGAIFDCIHQNG-UHFFFAOYSA-N 455.514 3.803 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32507278 CFSKIUPRTIOGTG-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507699 LBUOQLISISTMNV-PPFPCCQSSA-N 464.996 3.501 30 40 JHEB CCCCNC(=O)/C(C#N)=c1/s/c(=C\c2ccccc2OC(F)F)c(=O)n1-c1c(C)cccc1C 33658152 VNNRYCVMANTZHU-CNHNISHVSA-N 497.567 3.537 30 40 JHEB C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2c2ccc(C(F)(F)F)cc2)c1 58312103 NBZVEOLRVOPVLN-HXUWFJFHSA-N 450.482 3.984 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1 101069788 NRJJHVKXBMSWSO-MRJHHRETSA-N 485.378 3.511 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101301388 XELPLLAYOKGQOU-LDSXRLKVSA-N 475.611 3.516 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 101313206 PAJFAYXEYLFNMF-NYAYQYMKSA-N 459.431 3.713 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 102436395 FESIHKONJPCTNZ-HOGKFDNTSA-N 460.486 3.729 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 102495740 FPSMHTLXRPNGMS-JBCNATCCSA-N 483.634 3.811 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102733056 GGHVTWZZNWVFOM-MRJHHRETSA-N 458.942 3.731 30 40 JHEB C=C1[C@@H](O)[C@H]2/C=C/C[C@@H](C)C[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 102813893 NAEWXXDGBKTIMN-VSAPBNSGSA-N 493.644 3.738 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 102890199 IIECXURKVVRBPT-NXLSWJSLSA-N 482.577 3.722 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1 108057786 DWJHIFDUSVQGAW-FOKLQQMPSA-N 480.384 3.943 30 40 JHEB CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 252679601 OTISSVUPJCZLPE-XEHVSYHUSA-N 496.652 3.724 30 40 JHEB biogenic Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)S2)c1 408964405 CDTBSDLYCYNQIE-BKUYFWCQSA-N 466.588 3.942 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9244042 LKCHBGWYCHXOSM-QFIPXVFZSA-N 467.522 3.770 30 40 JHEB CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2ccc(C#CC(C)(C)O)s2)s1 12364905 YSISRYIFTPOHKR-PMACEKPBSA-N 498.670 3.525 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 15924926 RAZSEGIFXYCEOW-XDHUDOTRSA-N 473.529 3.884 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264669 CQPZLOSHQMKQBK-QFIPXVFZSA-N 468.575 3.614 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1OC 20569561 LKZOHAKBVNADLA-FSJXIACGSA-N 483.561 3.803 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32507277 CFSKIUPRTIOGTG-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132 35363887 XVVRRFBYFQNSIN-BUXHVDDVSA-N 450.623 3.843 30 40 JHEB biogenic COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 102581964 MCNBUHYMGCDOFB-ZHHPLPSFSA-N 469.534 3.807 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 8934675 DTAMGGCQADFAQV-HSZRJFAPSA-N 482.964 3.815 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 9313307 YKAHKPWCEQQGJL-YJBPAFNHSA-N 477.605 3.840 30 40 JHEB COc1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c(OC)c1 9420803 APWMNURLPYPTEA-UHFFFAOYSA-N 453.520 3.561 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 13571607 WZLPMYFBNASBOM-LJQANCHMSA-N 454.435 3.693 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1 16167790 PSPSZJQJDZZDBR-UHFFFAOYSA-N 456.520 3.705 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1cccc([N+](=O)[O-])c1 17242608 GRCHOACPFFIEIR-UAFUQJIBSA-N 455.452 3.649 30 40 JHEB CCOC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccco1 23968024 QATVNBUAGXUJER-UHFFFAOYSA-N 485.591 3.568 30 40 JHEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 24970680 OXPZOLYSBBECTH-UHFFFAOYSA-N 465.579 3.778 30 40 JHEB O=C(COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1Br)N1CCOCC1 35191627 FCVZPHQTHFPBKG-MRUKODCESA-N 487.276 3.547 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)n(C[C@@H]2CCCO2)c1C 96923351 QAWUBTYHRAZZIR-FQEVSTJZSA-N 492.649 3.522 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC 102925580 UOLRVXQENMHWII-CFOFYBNBSA-N 457.910 3.958 30 40 JHEB O=C([C@@H](O)c1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562819 DNOPCXJXLSFAKS-DOTOQJQBSA-N 464.337 3.878 30 40 JHEB CCOc1c(I)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OC 408735011 JCPGYSZTYLZUBJ-LSHDLFTRSA-N 480.306 3.866 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 409197629 KSMQSBXLXKTBQE-CIAFOILYSA-N 482.514 3.706 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1 409349380 QNUFBJQBDOIJGJ-UHFFFAOYSA-N 467.825 3.742 30 40 JHEB CC(C)(C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 409409782 WZPXAFBBNAUMBQ-GVAFMPQTSA-N 462.300 3.676 30 40 JHEB C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(C)c(C)c3)c2c1=O 1098237 MEIJECICMWMOTI-UHFFFAOYSA-N 455.605 3.879 30 40 JHEB O=C1C(Cl)=C(N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc21 1671927 LLEAFADFRDXABW-UHFFFAOYSA-N 467.308 3.663 30 40 JHEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)ccc1OCC#N 3352950 OVTCJTJKXKJSAN-GQCTYLIASA-N 450.278 3.803 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)c1 8996198 NXTWBDCTTHVPFH-HXUWFJFHSA-N 450.447 3.792 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 9241305 BWOYZKJDBGGQOD-NXLSWJSLSA-N 480.561 3.642 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C 9507982 ORQKRUGODQYKIC-KRWDZBQOSA-N 468.487 3.931 30 40 JHEB N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C#N)c1C1CC1 13577321 FYBPZTLDYJRGCZ-HNNXBMFYSA-N 457.437 3.728 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 20234076 FOGTYOLXFVIKRX-VWLOTQADSA-N 494.588 3.703 30 40 JHEB CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OC 33473732 HDZPLYTUJIIWPO-NHDPSOOVSA-N 468.291 3.996 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102547304 UVXUQOCGJHAAEE-MRJHHRETSA-N 454.479 3.840 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1OC 102627055 RKTIQNOFODSREI-MRJHHRETSA-N 464.430 3.827 30 40 JHEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)cc1 408591889 VVZCUODHVKMIHG-QDHOXPJZSA-N 457.530 3.658 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2 409277374 AVPPTBCTAQCLPV-UHFFFAOYSA-N 465.101 3.841 30 40 JHEB COCc1ccc(CNC(=O)c2csc(Nc3cc(C4CCN(CC#N)CC4)nc(C)n3)n2)cc1 585293401 GWEQVQLGIJEVBF-UHFFFAOYSA-N 491.621 3.765 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4c(O)nnc(O)c34)C[C@H]1C)C2=O 604405125 KRAGJZWNPPGTSY-ZZDSUILFSA-N 497.891 3.630 30 40 JHEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c(OC)c1 1531238837 XVQOFOUWEZYRCG-DHRITJCHSA-N 485.338 3.913 30 40 JHEB CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534690681 CRSVDOIEFUUREZ-NFOPGWIOSA-N 458.595 3.521 30 40 JHEB CCCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9411363 ZSSLXMBULAUJCM-BYNJWEBRSA-N 484.516 3.977 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2CC)cc1 9846405 TZWXFLHURSOQGM-OAFDPHIXSA-N 455.536 3.852 30 40 JHEB Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1C 35291392 ZEUOFOLESWBGHL-UHFFFAOYSA-N 465.535 3.533 30 40 JHEB CCOc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(Br)c1OCC(=O)N(C)C 96930455 QMYLRTMTVCARSN-CAOOACKPSA-N 462.296 3.637 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973289 HLULOHULRPURNM-WMOYVWFSSA-N 469.997 3.605 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C 101316718 HKSOKVVAWWNSEI-UETBGBBNSA-N 458.605 3.663 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 102008973 RJGYGRAMFSJMLH-BAXPTACRSA-N 477.941 3.620 30 40 JHEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc([N+](=O)[O-])cc(I)c1O 408967025 RQVRGABVYMIIRW-AWNIVKPZSA-N 485.234 3.936 30 40 JHEB COc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1OC 2249504 VWWMLVJGBQBESG-OKCVXOCRSA-N 480.528 3.996 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1OCC 2699826 IIYWIXAUGMWQJE-OFNKIYASSA-N 457.548 3.776 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1F 3361585 UMCCXMXAWIIUMU-UHFFFAOYSA-N 457.556 3.650 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1OC 4767498 LKZOHAKBVNADLA-UPNLOYSTSA-N 483.561 3.803 30 40 JHEB CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)ccc1OCC(=O)OC 8451945 BDBLALFZONLLNB-RLYGRLLTSA-N 456.520 3.880 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 9274707 MPCXYFUQHDZYMH-IUKMQXEJSA-N 476.573 3.704 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1C 12273844 QTTQRDNNKBEYCC-JVUOWDJMSA-N 496.548 3.566 30 40 JHEB C=CCNC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(N(CC)CC)cc2)CC1 12555131 HYXBYNIGIBEMHN-FYLJGWAWSA-N 453.656 3.932 30 40 JHEB N#Cc1ccccc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 15865238 AFLKXAJUUSOSRQ-UHFFFAOYSA-N 468.897 3.746 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1 20057787 AARHTLLGBBRHFJ-VWLOTQADSA-N 494.588 3.785 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32505137 VJIPVEWCOHVQEK-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32508101 AMCJICFNYWBHBH-FBILQTODSA-N 455.388 3.838 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1 102880309 VCZIOAGWRBETAO-MRJHHRETSA-N 469.607 3.637 30 40 JHEB CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n[nH]1 408582734 PQZSRNVNQZPJAZ-UHFFFAOYSA-N 454.581 3.522 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC#N 408849825 ZKQUZXJYYCSTOH-LICLKQGHSA-N 453.882 3.924 30 40 JHEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCC 409035160 OUPRMKGIBWRIJP-IVNHJSRESA-N 488.609 3.926 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 1822560 JWDNCBCFEBYQRU-LUDQZLGDSA-N 450.947 3.618 30 40 JHEB C=C(C)Cc1c(O[C@H](C)C(=O)NCCCO)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764541 FDVTZSQTVRECTL-QGZVFWFLSA-N 469.541 3.976 30 40 JHEB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C[C@@H]2CCCO2)cc1 9766930 NTHBQDDPQTWASN-KRWDZBQOSA-N 455.565 3.797 30 40 JHEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C1CCCC1 12671175 RXDVZAPLJRNAQU-XIAISLTASA-N 458.595 3.523 30 40 JHEB in-vitro N#Cc1ccccc1S(=O)(=O)N1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 15171077 USXPHIRQLAZVNO-UHFFFAOYSA-N 474.848 3.650 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 35898345 RSMDGKHZUFIEGY-VQUVXCFPSA-N 471.550 3.660 30 40 JHEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)[C@@H]3CCCO3)c1)=C2 79188304 IQWLMERDUXRLPW-NRFANRHFSA-N 464.518 3.562 30 40 JHEB biogenic Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1 102402553 XWAWLPMWZKJNJE-KQAPWQHSSA-N 488.588 3.520 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccccc1 102528140 QHIKJGRPICSXIR-IAMBOQNYSA-N 467.566 3.572 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409328234 QHZCEHQVNOZPBZ-UHFFFAOYSA-N 451.552 3.524 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1cccc(F)c1 409408713 ZDEKNFXMXMDWIG-GKHNXXNSSA-N 497.910 3.646 30 40 JHEB CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@@]1(C)[C@H]2CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 1529051569 MAYJEFRPIKEYBL-IWEWHTQPSA-N 454.519 3.925 30 40 JHEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1 3426931 JZRGNGCFBYZEIS-UHFFFAOYSA-N 490.585 3.619 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1 8383896 HJALDDSWYLIOHX-IQMFZBJNSA-N 467.518 3.642 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C 9008385 RKMDYLVGAFKVPA-QHCPKHFHSA-N 489.528 3.990 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 9437251 HPPDMPQKLBYBSA-MRJHHRETSA-N 456.564 3.673 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9469990 FRPOIPKRZBARNJ-XMMPIXPASA-N 497.544 3.870 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 12421043 RGQUDKZVUPTSCT-UHFFFAOYSA-N 465.579 3.570 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21 15970651 YQUCBZNVCRATCF-PNTFMKQHSA-N 497.617 3.520 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 22531757 VDSDYVBOSXCLEC-BAWWGMJKSA-N 451.478 3.613 30 40 JHEB O=C(c1cccnc1OCC(F)(F)F)N1CCN(C/C(O)=N/c2ccccc2Cl)CC1 24569707 DYNRCZVDWFDRKR-UHFFFAOYSA-N 456.852 3.722 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 65493320 QXHRQLKUNFYBAM-UHFFFAOYSA-N 453.998 3.841 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102517859 JJBQPZWJFFJAFJ-MOBKVPTQSA-N 499.405 3.765 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1 102521170 MWIBQBUMCRTGCC-OBVHCKHUSA-N 497.393 3.779 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc12 102642377 AUYPLLUZGBLSGO-MOBKVPTQSA-N 496.947 3.849 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1 102876700 JYJGCWSOTFTBBE-YDJIHCHBSA-N 459.882 3.644 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 102887962 QGQGSBBLNDBQKI-SBXHHDGASA-N 482.577 3.953 30 40 JHEB N#CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562976 HEHUMAVPFQAUMV-GFCCVEGCSA-N 476.146 3.821 30 40 JHEB C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21 409035192 OYCJTEVLPPLULK-OGRZUZBBSA-N 495.604 3.695 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 409051107 JEXYZTAJMCYKMT-NDENLUEZSA-N 483.542 3.882 30 40 JHEB COc1ccc(N2C(=O)[C@@](NC(=O)c3cccnc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2403217 MYVAXYQBXLMFQI-HSZRJFAPSA-N 473.451 3.811 30 40 JHEB N#Cc1c(N)n(-c2ccc(Br)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 9145003 ZPJDRPGBWCOTOF-UHFFFAOYSA-N 454.200 3.606 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ncnn32)c(OC)c1OC 9233256 MKRXKXXUJNWMCC-QKKBWIMNSA-N 450.470 3.859 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9373702 AKNUSRZDQURPON-QHCPKHFHSA-N 497.544 3.892 30 40 JHEB CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1 9410446 KTLFNEHMXXCJPE-UHFFFAOYSA-N 459.594 3.604 30 40 JHEB Oc1c(Br)cc(/C=N/Nc2nncc(-c3ccccc3)n2)c(O)c1Br 13476681 NRMBDIGQNWHDGQ-FBCYGCLPSA-N 465.105 3.921 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 13505777 QGGAEXOMDPWYAO-RUZDIDTESA-N 498.580 3.534 30 40 JHEB C=CCN(c1ccc(C(=O)Nc2ccc(I)cc2C)cc1)S(C)(=O)=O 14155361 JLTBKROOFXTBRJ-UHFFFAOYSA-N 470.332 3.804 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C 19928661 ZSGBLLYMXMDTCZ-DEOSSOPVSA-N 465.594 3.990 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCN2CCOCC2)cc1 20310395 QRRCEEDNOKLEKU-HSZRJFAPSA-N 498.963 3.521 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 32505022 LRYZGVLENYHXBZ-MAVJWVOHSA-N 454.495 3.550 30 40 JHEB C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1 72191650 AJOAYKFEHZYQQL-UHFFFAOYSA-N 456.597 3.758 30 40 JHEB COCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919388 WGFFAIIPADLZBQ-RRAHZORUSA-N 482.327 3.524 30 40 JHEB CCOC(=O)COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC 409203591 YXHFQWQLONRTQL-JAIQZWGSSA-N 452.488 3.745 30 40 JHEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OC(C)(C)C)[C@]21C(=O)Nc2ccc(Br)cc21 4157124 HYEMWAMJVMADAO-HSZRJFAPSA-N 489.366 3.824 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556865 OZQWULVOOYQFIN-PIIWDFAUSA-N 490.556 3.753 30 40 JHEB C=CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1C1CCCCC1 12780512 FMBBJANCFXEXAC-UHFFFAOYSA-N 462.641 3.825 30 40 JHEB CSc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1 19820552 RBMPVDSFDDLZGZ-UHFFFAOYSA-N 459.984 3.693 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC 24147973 VDCPQRXTBCGDHU-HSZRJFAPSA-N 464.518 3.980 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 33432556 HUQNABLNLSLHNP-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 33834301 QELDAYDXUHGIPF-JPJOULJCSA-N 476.913 3.814 30 40 JHEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1 100821816 JXDXPSCPSIMZHZ-ROMGYVFFSA-N 494.594 3.849 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975520 OQHILWZFTKINAO-OLRQPGBRSA-N 465.984 3.686 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1Cl 102509831 ARIOLUCIERTYBJ-MRJHHRETSA-N 458.942 3.731 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC 102695911 XBFGVKSLARFIQL-NHFXJNLRSA-N 458.942 3.731 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102889443 MSISJWKNWJGJNO-NHFXJNLRSA-N 462.414 3.596 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102924817 IAFCHSSIPRONSE-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928101 UVIJBKVYFUVGII-NRFANRHFSA-N 454.479 3.997 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225925204 WYATVDVUEOHMBM-WOJBJXKFSA-N 465.671 3.758 30 40 JHEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21 409336066 ROPDDMKCRVKQIF-JIRKYJOESA-N 452.466 3.827 30 40 JHEB CC[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409350148 SVPFXSWOZVEWNP-LLVKDONJSA-N 461.272 3.832 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC#N 409351057 VTXMBLLJGIVEQX-MOSHPQCFSA-N 467.503 3.671 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@H](C)C(=O)OC)c1 1531310098 JUERLNKSNZKFNS-FIKYGGOLSA-N 472.339 3.934 30 40 JHEB N#Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 3240654 JEFJORNJKGSQLH-DEOSSOPVSA-N 484.487 3.702 30 40 JHEB C[C@@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 8442111 YQLHEGNFLJYBQC-GFCCVEGCSA-N 486.648 3.910 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8996681 HNVWTDAWLNTUMH-NXLSWJSLSA-N 478.589 3.747 30 40 JHEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1cccs1 9057240 FSKJENMXAHFAPU-PCLIKHOPSA-N 493.593 3.807 30 40 JHEB C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1[C@H]1COc2ccccc2O1 9257987 OMEWWKCTGZGHQZ-QGZVFWFLSA-N 453.549 3.647 30 40 JHEB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)[C@H]2c2cccs2)cc1 9539256 XQFMLKRJSGLCQF-OEOAZWSVSA-N 453.564 3.748 30 40 JHEB Cc1ccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(-c3ccccn3)c2)cc1C 9540642 HWPHYVYHBUFUNH-UHFFFAOYSA-N 478.508 3.970 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1 9994277 GLFFEYJQAIRBNJ-XMMPIXPASA-N 482.552 3.833 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OC 12363668 VTOPZBGWMLZZOJ-UYRXBGFRSA-N 452.532 3.662 30 40 JHEB CC(C)(C)c1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 15979869 VHYLLWPQEQAVHE-BUVRLJJBSA-N 495.070 3.979 30 40 JHEB NC(=S)N/N=C1/CN(c2ccc(Cl)c(Cl)c2)CC(=O)[C@@H]1c1nc2ccccc2s1 17189816 RLTDGXKUQSPXLB-SNNLMFDCSA-N 464.403 3.965 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1 100216578 QKZAEYUDNYPISY-RVYVDECRSA-N 483.546 3.630 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1Cl 226050680 GCBQHPYCPVKNJX-QGZVFWFLSA-N 461.971 3.844 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1 408986653 CSXZEVURQWBZQZ-MFOYZWKCSA-N 460.895 3.872 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 409054057 QQPJYJNVOBHVAR-MFOYZWKCSA-N 457.891 3.930 30 40 JHEB COc1cccc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O[C@H](C)C(=O)O 409245120 NRWFRWXKCKFJIL-VZYPQEOSSA-N 497.573 3.618 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)O 409287711 YIQCOUOZPWOUAR-CYBMUJFWSA-N 488.338 3.854 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OC)c1 409322312 JUERLNKSNZKFNS-CQSZACIVSA-N 472.339 3.934 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409326521 LMJZEBFHOSWHJS-UHFFFAOYSA-N 459.256 3.631 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 8858481 AQNSVOWQEBSBHE-QHCPKHFHSA-N 468.525 3.525 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556942 WZKMZULDVNCVRR-QYBDOPJKSA-N 478.932 3.784 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccs1 20219358 SBGZOIYYHBEDDD-HXUWFJFHSA-N 473.595 3.790 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 20233205 FJODDEUUNLXRPC-QFIPXVFZSA-N 465.506 3.690 30 40 JHEB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)cccc2c1=O 32905255 AMUKSCCFYXDVGL-UHFFFAOYSA-N 450.498 3.998 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100918752 RVVIOWBNYMRWEU-QAYQYMSWSA-N 477.995 3.852 30 40 JHEB COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)[nH]c(=O)c1C#N 108222677 JGHUOSSCPMNRJB-QPJJXVBHSA-N 452.379 3.648 30 40 JHEB CCOc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)C2=O)cc1 2151170 ZGFAQFMFMJMFKE-FQEVSTJZSA-N 469.526 3.897 30 40 JHEB COc1ccc(C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2sc(C)c(C)c2c1=O 2623829 BUHLHVOXVIYFGX-UHFFFAOYSA-N 456.593 3.845 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 8837601 AKRNRNMWPGIMDR-HSZRJFAPSA-N 450.535 3.790 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3C[C@H](C)C[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 9170752 XQMGFSJEASRBES-GECXBNKPSA-N 454.621 3.872 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(Cl)cc1 9699306 WJLPVUFSFHFKQS-UHFFFAOYSA-N 468.970 3.706 30 40 JHEB Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1 20151366 JFSFCFICPJKTDR-UHFFFAOYSA-N 465.535 3.533 30 40 JHEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@H]1C2 20612086 ROHRUTAYOFATLK-XKMUKXQASA-N 450.623 3.844 30 40 JHEB biogenic COc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507697 LBUOQLISISTMNV-FYSZDROOSA-N 464.996 3.501 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 33834284 KKKZJFPTHVGLFC-FQQGMQMYSA-N 485.577 3.667 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC#N 408848685 RVUBOSGBQKTCFP-KGENOOAVSA-N 459.502 3.999 30 40 JHEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)O)c(I)c3)S2)cc1 408964307 GBFNGFIHCLAPGF-CXUHLZMHSA-N 494.310 3.955 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1 409296384 HNPSNOFGRYWIFB-ZDUSSCGKSA-N 458.312 3.544 30 40 JHEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409408610 YUAVUBYCQMYZCG-KMNSEVKQSA-N 495.757 3.574 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)=O 1531342631 DOXKRSNMXHXSLD-SSDVNMTOSA-N 473.283 3.827 30 40 JHEB CCCN1/C(=C\C(=O)c2cccc(OC)c2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O 2429803 UDMZRMDPDGSCBF-JWGURIENSA-N 473.529 3.955 30 40 JHEB CC1(C)S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)NC1=O 6171784 YPBZIZGERGURMQ-RGVLZGJSSA-N 482.381 3.548 30 40 JHEB COc1cccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)c1OC 8818443 GWVONTPNAXWTFZ-CCVNUDIWSA-N 460.538 3.842 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 8828119 JEXLVTQCGLKZJG-QAYQYMSWSA-N 493.994 3.552 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(F)cc3)oc12 9046093 UZXUREPALFAROQ-MRJHHRETSA-N 452.482 3.954 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)OCc3csc(CC(=O)Nc4ccc(C)cc4)n3)cc2C1=O 9284363 UFHPXQNLQXYZRV-UHFFFAOYSA-N 475.526 3.772 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9423393 FOMKZOPWWJEXLW-DFQRCPKNSA-N 488.631 3.718 30 40 JHEB COc1ccc(-c2cnc(N3N=C(C)/C(=N/Nc4cc([N+](=O)[O-])ccc4OC)C3=O)s2)cc1 9679485 BKTFFIREZTZBKY-CLCOLTQESA-N 466.479 3.926 30 40 JHEB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 27427124 CVWDJFOEHABMDK-MGBGTMOVSA-N 463.559 3.948 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 101287990 QHHPNQIEJKBARV-SBXHHDGASA-N 480.536 3.535 30 40 JHEB CCOC(=O)/C(=N/Nc1c(Br)cc(Br)cc1Br)C(C)=O 101902977 IJMPACAHCDZPTA-MHWRWJLKSA-N 470.943 3.894 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 102550377 AKSYPSKZBZPCJG-AYWGPLOBSA-N 450.535 3.611 30 40 JHEB COc1cc(/C=N/c2ccc(C(=O)O)cc2C)cc(I)c1OCC(=O)O 140237046 JXFSNHZXWRDVJP-DNTJNYDQSA-N 469.231 3.520 30 40 JHEB CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12 2249160 XQLNLZFWEVXWBH-RWPZCVJISA-N 460.538 3.986 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 8920938 JYCPMKNEXLFNOB-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)cc2)CC1 12421257 ZZYUGXDCOAJCLU-UHFFFAOYSA-N 480.546 3.975 30 40 JHEB COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1OC 13719600 SFGKAGMXLFNHDG-UHFFFAOYSA-N 467.547 3.557 30 40 JHEB Cc1[nH]c2ccc(Br)cc2c1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 32667932 LWBGNQUDMSEFJF-UHFFFAOYSA-N 489.395 3.891 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 34876468 VBOODRDWLXTKFU-MFMILTCTSA-N 457.592 3.904 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 102771154 ZVUYFBHLURVUES-CRJQIMHWSA-N 486.572 3.785 30 40 JHEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)NC1=S 408902613 LAWJJOPRKIPSPA-BOPFTXTBSA-N 491.354 3.511 30 40 JHEB C=CCOc1ccc(/C=N/N2C(=O)CN(C)[C@@H]2c2ccc(OCC=C)c(OC)c2)cc1OC 408976097 PAOJQIPRDJKFSF-IPACTHBOSA-N 451.523 3.640 30 40 JHEB CC/N=C1\S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCC1 992164 FABIEMYZRXPMHW-ZJYNUGOYSA-N 471.364 3.882 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 2806115 GVXNVYPYHZWHLG-ORPRQENYSA-N 488.562 3.504 30 40 JHEB C=C1CC[C@H]2[C@@](C)(CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O 8385182 PUIQSQQJZQROJF-IXKNJLPQSA-N 476.566 3.675 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 8893277 CXDMQKMPEZVGJO-XMMPIXPASA-N 476.529 3.742 30 40 JHEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9065126 RCTXZKUYXJXADD-LFVOPCPISA-N 488.338 3.731 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 9328321 KIDAJJAHDVBXGD-UHFFFAOYSA-N 451.939 3.894 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9460818 YCGFVNRYDZLYKH-DEOSSOPVSA-N 495.528 3.646 30 40 JHEB CS/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 13028357 LIEQYGGMMJJYDQ-XTQSDGFTSA-N 468.044 3.753 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21 15970653 YQUCBZNVCRATCF-BTZRARBUSA-N 497.617 3.520 30 40 JHEB Oc1c(I)cc(I)cc1/C=N/N=C\c1ccco1 16919205 OSPLYYWMKLKNQD-DHCAGBJJSA-N 466.016 3.647 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)c1 20219342 DQJIELFJEMNKDJ-XMMPIXPASA-N 478.545 3.553 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4OCC)C3)n2)n[nH]c1=S 26042985 UUIJBKHYYMEWBV-CQSZACIVSA-N 484.607 3.564 30 40 JHEB CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C 50546077 KCNIERHWHUKVMX-QCKNELIISA-N 499.571 3.784 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 102896095 IBKXYBPBKDAHAV-NHFXJNLRSA-N 468.918 3.614 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 223000217 JHUQKXBOTHCZAZ-SECBINFHSA-N 467.425 3.916 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1Cl 260710261 GCBQHPYCPVKNJX-KRWDZBQOSA-N 461.971 3.844 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccc(C)cc1 408900291 UWHVWUQECFYHLV-YDZHTSKRSA-N 456.480 3.911 30 40 JHEB N#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 409016452 CPIFAFNSSMDECA-XQNSMLJCSA-N 485.569 3.550 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409365832 PCFCADGVAMMNOE-UHFFFAOYSA-N 486.941 3.687 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 8860901 FQHWJEGEDSMBDF-UHFFFAOYSA-N 491.569 3.572 30 40 JHEB C=CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 8987718 OVSXHALLDXHALG-UHFFFAOYSA-N 459.387 3.855 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9271233 IGUHMCSUWYYFSO-NPJIAGGLSA-N 494.588 3.626 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9333760 BQRRKDVHOPIXMD-JBCNATCCSA-N 458.580 3.919 30 40 JHEB COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1OC 12985415 AJMLMDYQIPJRHZ-UHFFFAOYSA-N 462.575 3.965 30 40 JHEB Cc1nc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)nn1-c1ccc(Cl)cc1 15193050 RWCDOQZXFUIADS-UHFFFAOYSA-N 486.985 3.732 30 40 JHEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 20193164 ZLDKCANNBGEQNJ-OAQYLSRUSA-N 456.926 3.641 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)o1 20219361 WANXIDXACKSPPL-NRFANRHFSA-N 471.554 3.630 30 40 JHEB CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20561613 JOAPYTHYJLHCID-YTJPUZGESA-N 485.577 3.668 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 22531770 VDSDYVBOSXCLEC-MSRUFZRRSA-N 451.478 3.613 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 22867687 YPWKNKSGGAVYNE-UHFFFAOYSA-N 475.954 3.628 30 40 JHEB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 36806153 FEZJFKMHTNJRMQ-AMGIVPHBSA-N 481.512 3.605 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 101219193 MKXWKNMTXGZOCW-RSTPCFTMSA-N 457.577 3.507 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303060 CUOSSOBLVLQSQT-QVYPKILJSA-N 469.415 3.833 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1 102543544 XVGHNYKNJJTCES-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)cc1 409310634 BQSDFTFNMJTVRH-AWEZNQCLSA-N 472.339 3.934 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409355801 LLFWRPCDQSAQDT-UHFFFAOYSA-N 486.395 3.887 30 40 JHEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1OC 6282440 BHKACVJLNKUYAT-JBOJMBJVSA-N 451.475 3.547 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 8834236 BFKGEYZKLCXSJY-XUKXGFMLSA-N 471.604 3.761 30 40 JHEB Oc1c(I)cc(I)cc1/C=N\c1ccccn1 9355113 UMJNRKBUSKBBPL-APSNUPSMSA-N 450.017 3.747 30 40 JHEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)CSc2nnc(C)s2)c2ccccc21 10157840 HVJGXZCQAKQLBV-HSZRJFAPSA-N 464.572 3.888 30 40 JHEB C[C@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)C[C@H](C)O1 13769018 GHQKOPJQEGSZAA-FYVOLLSASA-N 458.540 3.700 30 40 JHEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 14408209 NBOZYVYAJBFUNF-WHOPKGIQSA-N 480.520 3.855 30 40 JHEB C=CC(C)(C)c1[nH]cnc1/C=C1/NC(=O)[C@@H]2C[C@@]3(C(C)(C)C=C)c4ccccc4N[C@H]3N2C1=O 14687919 YOEIOWQHMDDCDD-HJILTBFVSA-N 457.578 3.847 30 40 JHEB biogenic,in-vitro COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c(OC)c1 15920415 ZMCYPVATXHTODE-QHCPKHFHSA-N 450.491 3.721 30 40 JHEB Cc1cc(C)nc(N/C(=N/C(=O)COc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 18077227 TZHULKLHXSIRPM-UHFFFAOYSA-N 460.513 3.920 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 20442962 MNZOMOOHWZVLOP-NDEPHWFRSA-N 487.556 3.874 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(OC)cc3OC)C(=O)N2CC)cc1 100974291 OBEOJCBMKISVHV-GSSCTWANSA-N 460.577 3.947 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC 102491797 QVCWPSMZDDYTMV-AYWGPLOBSA-N 482.577 3.784 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 102559311 VMCNWWNNKMFFSX-NPJIAGGLSA-N 487.508 3.836 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 102883237 MVABRULKTQEAIS-BQHDEFSVSA-N 457.910 3.958 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1 102886348 QMBSVUNGVCGFIK-SBXHHDGASA-N 482.577 3.722 30 40 JHEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 408992809 SWCSDQNGFXZOGF-ATVHPVEESA-N 490.526 3.996 30 40 JHEB C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21 409035190 OYCJTEVLPPLULK-ASSGYOTOSA-N 495.604 3.695 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OCC 409138349 AJADVLFUDHVBSP-XSFVSMFZSA-N 492.528 3.557 30 40 JHEB Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 4174618 DVGDBZPNAIMRAV-CMJOXMDJSA-N 464.484 3.690 30 40 JHEB N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5430713 OFMYTVNDIRTGMR-KEZOAJOQSA-N 471.465 3.586 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(C[C@H]2CCCO2)c1C 9665220 SCZLTDMGCKRDPI-LJQANCHMSA-N 477.594 3.875 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 27020924 KNJFFMZUTLUWRR-FQEVSTJZSA-N 488.334 3.835 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101310565 FOMKZOPWWJEXLW-OLNGELQWSA-N 488.631 3.718 30 40 JHEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 101315601 LJEADAYZJIPPOT-QWCNIOESSA-N 456.467 3.500 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C 101316715 HKSOKVVAWWNSEI-DMPGYWOPSA-N 458.605 3.663 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1C 102877774 SLDKLRYNNZBJRT-NPJIAGGLSA-N 493.604 3.713 30 40 JHEB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@]2(C#N)C(N)=NC(ON=C3CCCCC3)(ON=C3CCCCC3)[C@@]12C#N 103029381 HSBYADFOPVWUBC-CYXNTTPDSA-N 499.575 3.916 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)s1 224735848 YLGJKRRFFJQLER-UHFFFAOYSA-N 453.398 3.528 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)s1 225096608 BEDNORMDTIKVAN-UHFFFAOYSA-N 464.569 3.789 30 40 JHEB COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408535963 PHELAZPNGRHHQD-CYBMUJFWSA-N 450.676 3.713 30 40 JHEB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)cc1 408728498 NLQGDXUAGOZQRL-ULIBHWOYSA-N 451.478 3.536 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1Br 408814417 PKFLAUKJSJHFPS-SFQUDFHCSA-N 499.317 3.857 30 40 JHEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(I)c1O 409058627 UFTSTZFJDKXTRY-VXLYETTFSA-N 466.304 3.825 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc(OCC)c1OC 409103977 ZZJYQHPYLKYBPA-LDADJPATSA-N 482.558 3.671 30 40 JHEB C=CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC 409142255 XFPPYVVWQWLXAF-QGZVFWFLSA-N 478.339 3.877 30 40 JHEB CN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409150707 DEXIILVRTVTULF-RVFNTIOESA-N 486.937 3.954 30 40 JHEB CCN1C(=O)/C(=C\c2ccc(C)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409159225 QKDBGKWBOPWWBB-MDIFQPDJSA-N 480.546 4.000 30 40 JHEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 2227003 LEHWXWIMEPPBCA-QGZVFWFLSA-N 455.440 3.755 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 4763512 LHBZELCOCGQSJR-DRWCTHJISA-N 468.506 3.694 30 40 JHEB Clc1ccccc1-c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)o1 8872984 FEGFSJTYJLHHKG-PCLIKHOPSA-N 468.945 3.509 30 40 JHEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(COc5ccccn5)c4)cnc3c2c1 9185723 IOGUVOJORIRVDU-XODNFHPESA-N 455.474 3.751 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9425259 CRANAILYZBCEFH-DEOSSOPVSA-N 497.544 3.870 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 9557155 PWMYOJFPEQQPSL-SANMLTNESA-N 466.509 3.660 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1 20293027 HXDYXSRJUUVNNN-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 35058877 JFHXQWCJBMHFSP-YJBOKZPZSA-N 462.019 3.835 30 40 JHEB COc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1OC 39379302 GFLHWSSTNHZGPI-SGEDCAFJSA-N 456.546 3.951 30 40 JHEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191474 SLNRLSDFLWPTMX-UHFFFAOYSA-N 479.562 3.691 30 40 JHEB O=S(=O)(OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1 208293413 WUPORSBDFSRGHD-VLIAUNLRSA-N 469.897 3.547 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408887187 OWULWLKXXZYKBO-OEAKJJBVSA-N 455.492 3.803 30 40 JHEB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)Nc1cccc(C#N)c1)CC2 1549174397 CVYAFQDQPKCSDI-QHCPKHFHSA-N 473.577 3.661 30 40 JHEB COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(F)c(Cl)c2)cc(C#N)c1=O 3376987 ITBBURNDJAQJKK-UHFFFAOYSA-N 497.910 3.797 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 4787828 KLLYSJBNQHOMOE-OAJKGFPOSA-N 483.561 3.890 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 8718086 XUVDFLUGXKVNCB-SFHVURJKSA-N 455.536 3.626 30 40 JHEB Cc1ccccc1-n1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1N1CCOCC1 8725967 PLYRNBUDDOJCHO-UHFFFAOYSA-N 474.546 3.761 30 40 JHEB C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(Cl)ccc2c1=O 8750331 SYBXSHVPKJWKSK-FQEVSTJZSA-N 455.967 3.928 30 40 JHEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 9068707 ATOACSSNSMLXCB-INIZCTEOSA-N 452.404 3.742 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(C#N)cc2)cc1 9140086 WQGUUCYMVGUSCX-OEAKJJBVSA-N 451.464 3.722 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 9353067 LOWYOWDDGWABQW-MOBKVPTQSA-N 467.522 3.675 30 40 JHEB C=CCN(C(=O)COc1ccccc1C#N)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13108480 XBLRGAUHKMOULI-UHFFFAOYSA-N 453.545 3.683 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 13127157 NFHBIZBUKMPGNB-GYCJOSAFSA-N 489.528 3.589 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1 20219431 GTBOSYIGLQPPQR-JOCHJYFZSA-N 464.518 3.980 30 40 JHEB N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1 21406879 RDQRIPBAIFNAHU-UHFFFAOYSA-N 462.985 3.603 30 40 JHEB CO[C@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)CCCC1CC(=O)NC(=O)C1 31167531 SLGMSTJSVRGVPB-WTFXZBRDSA-N 489.609 3.660 30 40 JHEB biogenic,in-vitro N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 49590258 MCVRTZMKJPUHGF-RUZDIDTESA-N 457.505 3.845 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)c(OC)c1 102534804 BRDVLBKACQVDDG-MRJHHRETSA-N 487.622 3.931 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O 102558161 KLLYSJBNQHOMOE-LMIFWLCCSA-N 483.561 3.890 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102870680 XDNOKJRZZBCVLD-IYGWJSLMSA-N 473.529 3.727 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 222316835 ZWJVIJDZDBAUJB-IYXDIPSISA-N 473.485 3.569 30 40 JHEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc2c(c1)OCO2 408753383 OVKQAVMVXCRELE-OVCLIPMQSA-N 450.257 3.912 30 40 JHEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)Nc1ccccc1 409346208 MSEPSWGGZIXQAB-UHFFFAOYSA-N 451.486 3.886 30 40 JHEB O=C(COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(F)c1 409408445 QSARCARIBQNTBQ-GKHNXXNSSA-N 467.884 3.638 30 40 JHEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)cc1C 2393373 PRNSOWVBRIZHNP-MZJWZYIUSA-N 456.531 3.894 30 40 JHEB CCN(CC)c1ncc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)s1 2661464 WTOYGLUHKIPQIQ-PDYUXYPTSA-N 458.613 3.556 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(F)c3)oc12 9123626 WJOCCLXSRKMLTO-JBCNATCCSA-N 452.482 3.954 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C 9292881 LATFXVWNKKHDCN-QHCPKHFHSA-N 489.528 3.990 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 12876502 HQERXKITKAPPQZ-AEZNADHESA-N 484.637 3.912 30 40 JHEB CCOc1cc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccccc1Cl 13544808 QBRUIKYPTZKOAV-RIDKEVFESA-N 461.927 3.714 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c(OC)c1 13723324 WWFPKKWKOFVAAN-HXUWFJFHSA-N 453.520 3.630 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506328 YJWSOJIPHMNTLA-JKNLUAKBSA-N 484.521 3.558 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 35077804 JMJGVUUOKQNPIV-HNNXBMFYSA-N 469.542 3.834 30 40 JHEB COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)c2cc1OC 38655006 WKBFUZXOHMIXGB-UHFFFAOYSA-N 456.546 3.925 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 59139990 AUMQQUXQZGQAID-UHFFFAOYSA-N 495.557 3.900 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)[C@@H](O)/C1=N\c1ccc(Cl)cc1 66341561 IFAIVRQPMKMSRK-RDVSGVKWSA-N 458.898 3.537 30 40 JHEB O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 101219077 VUFIRTLDCFMFPL-XUKXGFMLSA-N 465.556 3.909 30 40 JHEB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccccc3C#N)C2=O)o1 108042447 MRGDCFRBXDPYQP-NDENLUEZSA-N 487.468 3.618 30 40 JHEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918596 OTISSVUPJCZLPE-JYUUKTJCSA-N 496.652 3.724 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 409062063 MSQAZBDQXDOTEJ-PTCVCPFRSA-N 470.503 3.569 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409350766 VWWMKXSDTRQGBN-INIZCTEOSA-N 479.562 3.693 30 40 JHEB N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]23)c1 3841733 QLJSNXYHTHTESR-WBADGQHESA-N 474.542 3.781 30 40 JHEB biogenic,in-vitro O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2 4144338 CAYITNCYQNKCTB-GOSISDBHSA-N 457.515 3.542 30 40 JHEB aggregator Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)cc1 11913763 CEKXSUNKOOOTMI-IRLDBZIGSA-N 453.560 3.884 30 40 JHEB CN(CCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccccc1 12522585 ZOHHOPWLWKCCFE-UHFFFAOYSA-N 483.597 3.992 30 40 JHEB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 12810886 QCHRQKZWXNITNG-MDWUQOJRSA-N 468.667 3.814 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1OC 19938480 RRRWFJPPLSMIKH-GKVSMKOHSA-N 494.588 3.947 30 40 JHEB O=C(CN1CCN(C/C(O)=N/c2ccccc2C(=O)c2ccccc2)CC1)Nc1ccc(F)cc1 23248918 SZSZRWLUXBAAEN-UHFFFAOYSA-N 474.536 3.901 30 40 JHEB N#C[C@@H](C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nc(-c2ccccc2)cs1 35338654 ALNCQWBZXRHEAF-NRFANRHFSA-N 498.605 3.522 30 40 JHEB O=C(CCCc1ccc(Br)s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35362664 WYNIVZUJQSQKMY-UHFFFAOYSA-N 470.414 3.943 30 40 JHEB CCCCCCCCCn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 98006765 YHVXTEJXYKGENK-HZHRSRAPSA-N 455.519 3.528 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 102857439 HMCNUSWIHTXPSZ-IUKMQXEJSA-N 478.589 3.928 30 40 JHEB COc1cc(CCC2=NNC(=NC(=O)c3ccc(N4C[C](C)N[C@@H](C)C4)cc3)C2)cc(OC)c1 1560410138 ZBSXZGFZKMEFAN-KRWDZBQOSA-N 462.574 3.575 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(CC)CC)ccc1O 6193534 HOVWHWDAROQYEB-NXLSWJSLSA-N 482.577 3.871 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 8858460 ZKARRNKCULNVAK-RUZDIDTESA-N 494.588 3.738 30 40 JHEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8902268 ORMIVQYUMICWPY-MOBKVPTQSA-N 470.591 3.679 30 40 JHEB C=CCSc1ccccc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC 12603464 XUNRVLYGFIYXHX-UHFFFAOYSA-N 462.622 3.713 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2OC)cc(OC)c1OC 18198158 KLTOLVBKJJVGJH-PSLXWICFSA-N 492.532 3.737 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 100213165 WHVCYXHDPCWWHV-APPAOHSRSA-N 455.536 3.852 30 40 JHEB COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)c(OC)c1 100774915 QEFPIRRWQMNCNT-YXMPVBMLSA-N 495.528 3.706 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100874788 MOJXCBBLRFYWAJ-LCUIJRPUSA-N 463.584 3.868 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 101300973 NJTXZWFFDTVPRF-FBILQTODSA-N 455.388 3.838 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 102495522 OHBNAECFVYJFSA-QOJBNDRUSA-N 452.942 3.588 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 102930884 HFGVQKZZRFVEQH-HOGKFDNTSA-N 488.968 3.739 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12 408718984 DGKIZLILGHXFJS-LMGFAJPXSA-N 457.869 3.788 30 40 JHEB COc1cc(/C=N/c2ccc(C(=O)O)c(Cl)c2)cc(I)c1OCC(=O)O 408907942 QLESPISNVPXLKX-IFRROFPPSA-N 489.649 3.865 30 40 JHEB COC(=O)c1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 408978134 YHGDZUCUCHYJJN-SXFMOBQTSA-N 471.513 3.637 30 40 JHEB C#CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc([N+](=O)[O-])cc1OC 409061113 VJXGXSHXILJRAF-CDYFAGBUSA-N 481.486 3.938 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C 409356949 HNGIRTAFBAJYFB-UHFFFAOYSA-N 492.919 3.972 30 40 JHEB CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 9328187 WPDHGLFLHMCRFH-UHFFFAOYSA-N 453.955 3.771 30 40 JHEB Cc1c(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)[nH]c2c1C(=O)NC(=O)C2 9594956 LKOYYEKQZJZWIB-ZZXKWVIFSA-N 484.262 3.962 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1 9846279 CBOLTTVFOVDMMT-ZRCRGVFDSA-N 482.514 3.864 30 40 JHEB C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@@H](C)c1ccccc1 12353422 OSIYOWVQLPIJKZ-SFHVURJKSA-N 470.620 3.853 30 40 JHEB N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32102841 NRPDSBDTCYPXMD-RUZDIDTESA-N 467.529 3.961 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1 32506575 ARAQPBBBWFKSPN-VDJQIKDNSA-N 485.414 3.846 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC 33834442 JSMSICUBZAPARJ-XWRIVVANSA-N 473.591 3.605 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 34771664 RRTKZAQCWCZBMI-XNAIMREJSA-N 451.441 3.882 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 101287396 KQXBTHNFEUIENJ-AYWGPLOBSA-N 482.964 3.659 30 40 JHEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102490858 PPXTXCFPVKUIEK-JBCNATCCSA-N 458.942 3.731 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C 102929195 IBANAFMOZPJDRT-GHNGSUTGSA-N 479.514 3.576 30 40 JHEB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1sc4c(c1C#N)CCCCC4)(C3)C2 103205612 QBNOJVZAXVJFLJ-NHNLOJCESA-N 469.607 3.845 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1C 260749197 UFLWUBNRBOJNGC-IBGZPJMESA-N 467.591 3.988 30 40 JHEB COC(=O)c1ccc(COc2ccc(/C=N/n3c(SC)nnc3C(F)F)cc2OC)o1 2792238 MMXMHYFEUNQAEV-LSFURLLWSA-N 452.439 3.787 30 40 JHEB COc1cc(Br)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 6905963 VHMXPXRSTUKONW-OEAKJJBVSA-N 490.406 3.775 30 40 JHEB CC1(C)S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)NC1=O 8387077 ORJHSNFUZJVRRB-RGVLZGJSSA-N 482.381 3.548 30 40 JHEB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1C 8775483 VUPYPPGAFRMCSS-FQEVSTJZSA-N 497.617 3.763 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 8859332 XFASLUPVXVLSLD-VWLOTQADSA-N 492.572 3.561 30 40 JHEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1 8878690 OFKLOSRBXXSPGL-UXHICEINSA-N 474.557 3.797 30 40 JHEB biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9089127 NNVBOQNTDDWHHU-FQEVSTJZSA-N 479.514 3.799 30 40 JHEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 9259788 MIICPPGHTATREA-SSDVNMTOSA-N 490.475 3.956 30 40 JHEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cc(Cl)ccc1Cl 12580199 SECOEXQAMAFPIX-CIAFOILYSA-N 473.338 3.759 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 19855777 IYRRPBSNLDJIRO-DUYBAWCLSA-N 451.548 3.564 30 40 JHEB COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccoc3C)cc2)cc1OC 22564151 PVEWLPFJVVAYKK-OYKKKHCWSA-N 457.508 3.560 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N=C2O)cc(OC)c1OCC(=O)O 33149461 OUOUIGTUCVMDKL-WOJGMQOQSA-N 482.514 3.567 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)C(=O)N[C@@H](c1ccccc1)C1CCC1 84522126 PJVOPNYMYHHEPP-QHCPKHFHSA-N 482.606 3.534 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC)cc1 100213460 HKVJLASUVIHRHM-AIUXHPFZSA-N 469.519 3.542 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101310178 GJCQYROKIPTRHM-QSXARVNPSA-N 495.022 3.591 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(F)cc2)s1 102597260 MYKJNCJMGIGVHP-CUJAVGSNSA-N 451.479 3.935 30 40 JHEB Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102928865 UJJLDAVZBNAMCN-SBXHHDGASA-N 460.530 3.885 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928102 VZPVZSRFKNSJHQ-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br 408804584 YOFFCFZXBANXKS-OQLLNIDSSA-N 472.251 3.589 30 40 JHEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1OCC(=O)O 409215548 AZHJWGOHKZZFBW-KEBDBYFISA-N 455.248 3.913 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(OC)c1 1531214939 FPFOGIUXARFKGK-FSJBWODESA-N 458.312 3.928 30 40 JHEB CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)c1cccc([N+](=O)[O-])c1 1666200660 MAVLOALHDFFTMV-YVTHNELYSA-N 459.528 3.680 30 40 JHEB COC(=O)/N=C(/NC(=O)OC)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 3211005 TZZVECMSDUHQMA-UHFFFAOYSA-N 455.254 3.842 30 40 JHEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1 12412944 SOZRCZJTJVTAEP-SMASLZHESA-N 485.558 3.567 30 40 JHEB C=CCn1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nnc1C1CCCCC1 12733066 SUHXJSFRTQPUOD-UHFFFAOYSA-N 450.630 3.933 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC 15012510 DPNFICLGFJWILK-BOPFTXTBSA-N 471.307 3.861 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc([N+](=O)[O-])c1 20332737 LUZHXYNYQYGGKI-HSZRJFAPSA-N 495.532 3.676 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32505149 KCAAEVPAGIMOND-XWFMMPOZSA-N 473.378 3.977 30 40 JHEB CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 35395485 GXWALWMSIIXJSH-XSRHVAFNSA-N 454.498 3.619 30 40 JHEB C=CCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 408619143 MKDXLNGENARPIG-UHFFFAOYSA-N 467.503 3.994 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccccc1Br 408741552 MSMGZUOFPRAHMA-AHURVMIPSA-N 481.169 3.978 30 40 JHEB COC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409029912 DAAQWQNLDNCYSN-IOMHPIHLSA-N 455.124 3.715 30 40 JHEB COCc1cc(C)nc(SCC(=O)Nc2cccc(I)c2)c1C#N 409216586 MOFZNRXOQSEHGX-UHFFFAOYSA-N 453.305 3.744 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccccc1C 409407963 WGUXGRONFVIVBM-WJQBNGMASA-N 499.567 3.891 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 9177053 KIXRNRNEAKPGRJ-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CCCN(C)C 9234822 LFSCVTYWFFXLMH-XMMPIXPASA-N 474.561 3.719 30 40 JHEB N#CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21 9492561 IBIVANTYSQEPJF-UHFFFAOYSA-N 483.619 3.855 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 11851612 WPRJSAFCHZZTSM-HLGQQVFSSA-N 465.984 3.686 30 40 JHEB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1 12879217 CVSVUBMKKLJWJG-KRWDZBQOSA-N 482.583 3.615 30 40 JHEB O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 13038919 DLPZRIVCTQRPLI-UHFFFAOYSA-N 486.413 3.501 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2)cc1OC 13425480 SQRVFRXLTAGYPW-JOCHJYFZSA-N 453.491 3.927 30 40 JHEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnc(C)s2)NCCc2c[nH]c3ccc(F)cc23)n1 18077295 WXILNZPRPRFVCP-UHFFFAOYSA-N 498.613 3.793 30 40 JHEB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35269304 FUFZEKQSYAANTG-UHFFFAOYSA-N 483.619 3.691 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101309097 AIGZJTPIXNCJMU-YMYHBSLRSA-N 464.996 3.583 30 40 JHEB COc1ccccc1NC(=O)C(=O)CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 102949751 AMUNALPHHIVLDN-UHFFFAOYSA-N 468.465 3.694 30 40 JHEB CN1C[C@H](c2ccc(OCc3ccccc3C#N)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408564903 GJZXVEPFBDIZHZ-DSBYRVASSA-N 454.486 3.659 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc(Br)c1 408743148 UXNGBXCJEWFMQT-UMXKZIAQSA-N 481.169 3.978 30 40 JHEB COc1cc(/C=C2\SC(=Nc3cccc(C(=O)O)c3C)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409013734 NVPGHQVXMBROPR-UMJSILAZSA-N 470.503 3.788 30 40 JHEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 409059189 VDGCONHJOKBCII-OQLLNIDSSA-N 460.229 3.580 30 40 JHEB COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)nc(OC)n1 934371 KCVCAPULIHSKGP-ZVHZXABRSA-N 464.503 3.904 30 40 JHEB N#Cc1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)sc2c1CCC2 9603535 DDHXCNZOXAWNAH-UHFFFAOYSA-N 476.649 3.799 30 40 JHEB C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1 12062012 RRFQSTHCJTWXSZ-MDOVXXIYSA-N 456.955 3.935 30 40 JHEB COc1ccc(/C=N/N=C(\N)SCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1 12955689 NNANHWGDTKOXKJ-FSJBWODESA-N 474.384 3.529 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 13148535 QLJFIZPDHRUMOI-UHFFFAOYSA-N 466.497 3.798 30 40 JHEB O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 15304823 BIWCPRNJXSWWCV-UHFFFAOYSA-N 478.349 3.919 30 40 JHEB COc1c2c(cc3c1[C@H](C/C(=N/O)c1c(O)c(OC)c4occc4c1OC)N(C)CC3)OCO2 20111736 FVGCOMCGDAVTNK-XFRWHIHTSA-N 470.478 3.691 30 40 JHEB biogenic C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1CC 34888046 JSYDUPYFKWBUTJ-UHFFFAOYSA-N 467.570 3.869 30 40 JHEB CCC(CC)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118917865 PNBAWHDFCYAVDC-DVQSYWKPSA-N 460.611 3.769 30 40 JHEB CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC(N)=O 1775964129 SXXGKYHZSMYCJR-LBSYJMIRSA-N 474.985 3.850 30 40 JHEB biogenic,in-vitro COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1N 3291571 RBTFKJDLFJOMGG-UHFFFAOYSA-N 454.581 3.600 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 4177376 NJCHLHWPFQARDN-UHFFFAOYSA-N 473.620 3.731 30 40 JHEB aggregator CCOC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C 8833266 DYZRGCWFGOGMKG-UHFFFAOYSA-N 475.445 3.797 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 9244355 DIKHBCMCTVJBET-HXUWFJFHSA-N 468.918 3.770 30 40 JHEB COc1cc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc(Br)c1O 9631416 BXDSJUDHIDXTOS-GWNYQDTMSA-N 484.253 3.566 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1 13570419 ZIZKKXIZPUEVOS-QHCPKHFHSA-N 458.470 3.640 30 40 JHEB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 14244165 LXCQUGQXHRNMTI-MUUNZHRXSA-N 468.601 3.739 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 20310680 IVWPSVSTIIFDGP-VWLOTQADSA-N 492.572 3.566 30 40 JHEB C[C@H]1CN(c2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@@H](C)O1 27022925 YPVFASATRXVERZ-UQKABBFDSA-N 454.577 3.604 30 40 JHEB C#CCN(Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S)[C@H]1CCc2ccccc21 32934459 WQSBINODMZEKMO-QFIPXVFZSA-N 473.602 3.797 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975645 OOCLIWRJCKTXOK-JQBIEYAESA-N 493.994 3.552 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC 102491790 QVCWPSMZDDYTMV-ZHHPLPSFSA-N 482.577 3.784 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 108926350 CAXJPDYLSBRYGN-UHFFFAOYSA-N 479.606 3.793 30 40 JHEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC 409030192 CRYHLKWTVIVKHK-FVIVVMBBSA-N 474.582 3.535 30 40 JHEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O 409063414 BIMYTOKFFIDHTE-NTEUORMPSA-N 456.314 3.622 30 40 JHEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 409156291 NQGKASIRBCZHJC-LPCFMYKTSA-N 451.548 3.792 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409355445 BZAVXSUZFLYKPZ-UHFFFAOYSA-N 499.980 3.565 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409365767 ONQHKECYXOAULZ-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB CC[C@@H](C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC 409402069 CVRDTMVOSULJPS-RUUSSUOPSA-N 494.329 3.618 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1 1822562 JWDNCBCFEBYQRU-PHJXOXRPSA-N 450.947 3.618 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 9271343 SKAPYDCLTZDSBG-QFIPXVFZSA-N 475.457 3.786 30 40 JHEB C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21 9302460 NUIGCGLSAHTCTL-UHFFFAOYSA-N 465.554 3.856 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 9783680 XLAKZAYMINMFKP-UHFFFAOYSA-N 488.594 3.982 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1OC 9805429 MQKRQSQWPZZLQW-UHFFFAOYSA-N 483.521 3.743 30 40 JHEB NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 12532561 PWDPAXJOJLOALK-ZVHZXABRSA-N 462.491 3.541 30 40 JHEB COc1ccc2c(CCN3C(=O)[C@@](NC(C)=O)(C(F)(F)F)C4=C3CC(C)(C)CC4=O)c[nH]c2c1 13554604 KIXTXWBSQHWJEA-HSZRJFAPSA-N 477.483 3.642 30 40 JHEB COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc3C2=O)cc1 13576826 DIHVLYWBYFLGKD-JGTYQCAFSA-N 459.454 3.632 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 16734255 FXSVKQOHZIFDTE-XMMPIXPASA-N 473.529 3.943 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)c1 32506407 UQQWZYSMGWDJAG-JKNLUAKBSA-N 468.522 3.858 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 34880613 GLTSCPPXYHVQDS-KEBDBYFISA-N 484.319 3.596 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 35058881 JFHXQWCJBMHFSP-CRAIPNDOSA-N 462.019 3.835 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1 102504823 RXUFSCGWJASRTA-UVDRRRQGSA-N 476.577 3.805 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102737030 JLLNJLVJTQFVEQ-KZVIGXRYSA-N 488.500 3.627 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408604315 IBJXSFTUFPYGGT-UHFFFAOYSA-N 475.730 3.682 30 40 JHEB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408822625 CLNYSZFZQQDQAK-GJFKPFFXSA-N 496.592 3.585 30 40 JHEB COC(=O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 409085705 FOBWUSSTUXZDEG-FBCYGCLPSA-N 488.092 3.513 30 40 JHEB Cc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Br 1529453775 QTXMCQSFSRYRLL-CKSYXDLBSA-N 464.157 3.907 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 3318604 ZJALRIRFXQGECB-UHFFFAOYSA-N 489.981 3.618 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 9350797 HKNQEVUUDSIVDQ-QHCPKHFHSA-N 468.550 3.631 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556863 OZQWULVOOYQFIN-NGOKVRLYSA-N 490.556 3.753 30 40 JHEB COc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 9729150 VFOZTAHMVOHPOV-UHFFFAOYSA-N 477.525 3.820 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1 12488323 QREPJRUVKHMXMU-NRFANRHFSA-N 457.596 3.547 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16737364 FRSUXNKKEDMQTK-QFIPXVFZSA-N 477.469 3.862 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1C 17180380 VOXOICLPSVCKSY-JOCHJYFZSA-N 468.550 3.551 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 18011238 KDURLVCWLAKEBY-NNIZRDCOSA-N 483.561 3.803 30 40 JHEB O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 22699854 GPOIDJPMAVYPHJ-UHFFFAOYSA-N 473.580 3.620 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1 102522889 BHQQKXPOGWAOSZ-NXLSWJSLSA-N 480.561 3.620 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)ccc1O 102693213 MXSNMHDAWWJRFZ-SBXHHDGASA-N 482.577 3.870 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102711909 SNPWOPJCOQCLHP-JBCNATCCSA-N 462.458 3.713 30 40 JHEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 102926951 JKYAGFDLVZZXOV-IUKMQXEJSA-N 471.557 3.952 30 40 JHEB COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC#N 408984605 SEZIRNYMHMJFBA-AUWJEWJLSA-N 460.273 3.879 30 40 JHEB NC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409404218 ORGSCKMQCAFVGT-UHFFFAOYSA-N 477.318 3.572 30 40 JHEB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)n(C)n1 8635886 LLSIKFHPSWQMRO-WPYKKVEZSA-N 470.577 3.967 30 40 JHEB biogenic,in-vitro O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1 9184943 YZEXPBILHVSSLN-WOOAAIBNSA-N 491.407 3.655 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 12319941 WXDMEXIRLKIVRU-YTJPUZGESA-N 485.577 3.667 30 40 JHEB C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccncc1 13127972 ULLVQLLNRFVPBY-IBGZPJMESA-N 463.563 3.753 30 40 JHEB C#CCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21 17083402 JAQOYJIKNJIASP-LJQANCHMSA-N 463.125 3.652 30 40 JHEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20193112 WFPVPLHYXPOCOH-RUZDIDTESA-N 492.572 3.839 30 40 JHEB N#Cc1ccc(-c2ccc(OCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 24952624 RDOXDLWMWCAIGT-UHFFFAOYSA-N 464.543 3.704 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32507356 HOXFKVZEEWJBGR-JFOZHCFESA-N 455.388 3.838 30 40 JHEB COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3cc(OC)c(OC)cc23)CC1 44167464 DIBKORRXAZSMBT-UHFFFAOYSA-N 460.534 3.665 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102740304 HPWIMWCGCAYKLL-LFVOPCPISA-N 463.515 3.563 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1Cl 102930469 YFZDRQBINOFQKM-YDJIHCHBSA-N 476.982 3.554 30 40 JHEB CN1/C(=C/C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C(C)(C)c2ccccc21 103102832 FPPUHZIMHLEJJL-BUVRLJJBSA-N 494.569 3.796 30 40 JHEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C12CC2 408728723 RZXYKBVFHWLMLF-MKIBYZQRSA-N 474.429 3.826 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)OC 408842985 CQPMQHHHWUSLCL-FYJGNVAPSA-N 492.528 3.649 30 40 JHEB COC(=O)COc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408931364 KPYVWMKOLGLSQB-YDZHTSKRSA-N 463.328 3.597 30 40 JHEB Cc1c(Br)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Br 1529453778 QTXMCQSFSRYRLL-MAAAAWDHSA-N 464.157 3.907 30 40 JHEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 1059986 IOMBTTAVFMYBAN-NRFANRHFSA-N 452.482 3.797 30 40 JHEB COc1cc(OCc2ccccc2)ccc1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C1=O 2093544 XQDDBEJMLHESFY-ZLLCIIDXSA-N 494.551 3.885 30 40 JHEB CCOC(=O)[C@@](Nc1sc2c(c1C#N)CCCC2)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2270499 VWDMSLUJCCPCRE-LJQANCHMSA-N 487.525 3.711 30 40 JHEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2680747 WNJVXMAFXSSZTM-JDCXBEBJSA-N 476.623 3.995 30 40 JHEB C=C(C)Cc1c(OCC(=O)NCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792513 PCGMJNRELVQVEB-UHFFFAOYSA-N 455.514 3.852 30 40 JHEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9089126 NNVBOQNTDDWHHU-HXUWFJFHSA-N 479.514 3.799 30 40 JHEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccncc5)c4ncn3n2)cc1OC 9418993 SNPDBFMZEDNZGA-KVSWJAHQSA-N 471.521 3.707 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc(OC)c1OC 11915265 SDWVPZUIDPWADX-NRFANRHFSA-N 455.507 3.955 30 40 JHEB COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n21 12416526 YZEGNBRYOHPXDJ-BQKWAYIGSA-N 454.551 3.986 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)CC1 12989379 BDEAMFODCSZWOW-QFIPXVFZSA-N 457.983 3.880 30 40 JHEB Cn1c(N/N=C/c2c(Cl)cccc2Cl)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 17249982 AKCMMFCEMNOZEJ-KIBLKLHPSA-N 491.766 3.888 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc([N+](=O)[O-])cc1 20391348 VBHIKQDPFLMKEC-QHCPKHFHSA-N 491.548 3.861 30 40 JHEB COc1ccc(CN(C(=O)CSc2ncc(C#N)c(N)n2)[C@H](C)Cc2cccs2)cc1 27316898 LCDNCQNIQNAETN-OAHLLOKOSA-N 453.593 3.753 30 40 JHEB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1 32947295 HZAYGPPNEJUQSY-UXHICEINSA-N 483.590 3.742 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 33834418 DAAMAGMFLCQUQU-XTDINYQCSA-N 477.941 3.620 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 101313501 AMKHLFHRBMPLCB-NXLSWJSLSA-N 473.529 3.969 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 102368745 GDGZKGNFQPUVFS-ZHHPLPSFSA-N 484.980 3.881 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC 9065002 VMMFPXSEMBLQHA-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C 9271437 KKJNHQSYQSAFOL-FQEVSTJZSA-N 473.957 3.602 30 40 JHEB CCOc1cc(/C=N/N2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9583548 GHFQVYHZLSQBRR-VULFUBBASA-N 451.445 3.788 30 40 JHEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 10404914 YLZKTRPVDGOKGN-MRXNPFEDSA-N 466.563 3.880 30 40 JHEB COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 13122126 JCTAELIBAHONMA-RXURNDBSSA-N 497.573 3.618 30 40 JHEB C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccncc1 13127971 ULLVQLLNRFVPBY-LJQANCHMSA-N 463.563 3.753 30 40 JHEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3N)Nc3nc(C)cc(C)n3)c2c1 13297920 GQTIZJMUWUHFIK-UHFFFAOYSA-N 457.538 3.606 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Cl)c2)cc1OC 18200737 CUNXEQCZVNHCDL-QKKBWIMNSA-N 451.914 3.947 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 20191639 WDWQYPCIUQTAQA-OAQYLSRUSA-N 458.917 3.780 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20391955 SZUYJBQKENNBAO-HSZRJFAPSA-N 468.550 3.718 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32507276 GLMWWCSWPCCPPF-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 35384527 CUBSSODNILCGCL-QGZVFWFLSA-N 495.605 3.632 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 100879761 JPGIZRDFORGMQJ-GFGLJSBJSA-N 465.394 3.673 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102516488 INAWUJQQKOSWOJ-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102651036 APEPSRWPZAOMQH-HUPAGYGUSA-N 490.600 3.887 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c(OC)c1 409311026 XVQOFOUWEZYRCG-UHFFFAOYSA-N 485.338 3.913 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C#N)c1C 409386377 SSMUMWFKVRLNOQ-UHFFFAOYSA-N 457.537 3.533 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O 4766761 KTOQZVRPWGJLAR-RUGFAHKUSA-N 491.540 3.892 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 4787260 KPMXDTCQYACVMD-OWOPXTPDSA-N 482.360 3.796 30 40 JHEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O 8438474 ZUAKZIHSRIHSOB-MOSHPQCFSA-N 499.541 3.799 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O 9271883 CODRWCXAACUMAN-QFIPXVFZSA-N 455.507 3.723 30 40 JHEB O=C(C[C@H]1S/C(=N\N=C2\CSC(=O)N2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Cl)cc1 15057235 SMNLUSYPEHRZLR-CILNGMPWSA-N 489.966 3.649 30 40 JHEB COCCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc([N+](=O)[O-])cc1 15979153 ZAJHPEMOBIGWBG-CCWVLBSLSA-N 456.524 3.818 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN(C)C 19929333 LXRNLRZYNZQWGF-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 20149887 YEFZZOIDRPNYLT-QHCPKHFHSA-N 494.544 3.989 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20263532 YRKQVHQAFUJCCV-VWLOTQADSA-N 494.588 3.785 30 40 JHEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 24774771 VAFIYXOHIKPYCB-RUZDIDTESA-N 499.592 3.975 30 40 JHEB CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C/c3ccccn3)c(=O)n2-c2ccc(C)cc2)cc1 34705652 DAJZOACJSJIJMG-LTARVJGMSA-N 465.578 3.941 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 225473680 GRUBUNCRLCAWRX-VIFPVBQESA-N 467.425 3.916 30 40 JHEB COc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226074446 QBSYJQMRULCBSD-UHFFFAOYSA-N 479.558 3.912 30 40 JHEB COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408567294 QVOUCCIHZPPMIT-OICBGKIFSA-N 484.512 3.668 30 40 JHEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)cc1 408721795 YRZBAOJBVDDVCR-ROTLSHHCSA-N 499.491 3.835 30 40 JHEB COc1cc2c(cc1CN1CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC1)OCO2 585294395 DROUFTGUEXYHOO-UHFFFAOYSA-N 458.522 3.912 30 40 JHEB N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(Nc3cccc(Cl)c3)c2nc1C#N 1907198 CQHPWGQQERADRN-UHFFFAOYSA-N 484.328 3.772 30 40 JHEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCC(=O)OC 8438909 HBZPMFFIDUSIEG-BJYWAJGPSA-N 484.530 3.658 30 40 JHEB Ic1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8872288 ODCBCHOARUDIGC-PXLXIMEGSA-N 491.381 3.903 30 40 JHEB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9599558 IGOQVINFMTYJFC-QGZVFWFLSA-N 473.620 3.940 30 40 JHEB N#Cc1ccccc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 12985676 QJGQPCFCOAGQPB-UHFFFAOYSA-N 470.558 3.863 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198176 MPWYUONVUQWLPO-NPMXOYFQSA-N 462.506 3.728 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)cc2)s1 102583574 VCNZSEQBWYONOF-GHNGSUTGSA-N 469.906 3.897 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702797 QWIIBYFGBDNLBF-QFIPXVFZSA-N 467.518 3.875 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1cccc(I)c1 408740036 CPDZNHXRJAKZPJ-IEEVUCOHSA-N 483.718 3.711 30 40 JHEB Cc1ccc(S(=O)(=O)NC2=C([n+]3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1 2217940 SMGDTWKXDRPXQE-UHFFFAOYSA-O 455.515 3.662 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9328776 OHANEKXOSBAUPZ-WZLGSTDNSA-N 464.562 3.782 30 40 JHEB CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18272166 NBOZYVYAJBFUNF-PYAUOHCOSA-N 480.520 3.855 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 19869064 VMUYIPSSOWGIPI-UHFFFAOYSA-N 465.506 3.556 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC 35898357 YPZRZQWNTSDCTL-ABTLNGFYSA-N 471.550 3.659 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316305 LXLNWMSDRLLHPJ-UECIEQQWSA-N 485.414 3.846 30 40 JHEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408823084 CKFHLZUCRFKSAQ-SJJVXOANSA-N 495.604 3.695 30 40 JHEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc2c(c1)OCO2 408962836 KAKQJSPXKGMNRT-BDVOGXNHSA-N 480.283 3.959 30 40 JHEB C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409279193 GXOWTDTYUUPBSG-UHFFFAOYSA-N 455.268 3.524 30 40 JHEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)OC 1531383203 ZLAAJGBDDHEWHX-JVWAILMASA-N 457.486 3.896 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1 9008642 JPCBKVGIOUFQGK-FQEVSTJZSA-N 497.393 3.854 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9428315 SCMIGXUTDRSEHK-HXUWFJFHSA-N 462.414 3.753 30 40 JHEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)NC1=O 12628395 WFDLGVJDIVVPGI-QPCOYWRUSA-N 452.319 3.969 30 40 JHEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1 17183993 YIFREIXNAZGZAW-UHFFFAOYSA-N 453.564 3.587 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 20358167 NICLXVNWOAIHCJ-IQGLISFBSA-N 477.605 3.996 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 24754378 UJHPKPLCDQDUTJ-UHFFFAOYSA-N 499.637 3.626 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32507629 BUOLPBFYOLHSSY-OHXNRXLASA-N 465.822 3.750 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1 100213201 PJWCAOPTSGIQSV-VWOFGYOZSA-N 455.536 3.852 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc12 102642380 AUYPLLUZGBLSGO-HOGKFDNTSA-N 496.947 3.849 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1C 102929142 KJQVKIWGLARBLW-PGVNHDJNSA-N 487.984 3.835 30 40 JHEB COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccccc1 409088161 DZFPBDGCUNFAIB-ZSOIEALJSA-N 452.282 3.542 30 40 JHEB COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409290259 KPUBUONLZJCJHC-UHFFFAOYSA-N 451.664 3.920 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409306492 PXXFUOROCJNDLS-UHFFFAOYSA-N 451.664 3.871 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1 3427241 MUOSLULAMWOKGP-UHFFFAOYSA-N 467.481 3.586 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1 9422586 NYZLDOXUCFOSNY-UHFFFAOYSA-N 453.520 3.561 30 40 JHEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 9446199 XASBKHJWNMCOSY-UHFFFAOYSA-N 491.598 3.979 30 40 JHEB C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 9506720 SIFCOKKZKVJNOB-UHFFFAOYSA-N 476.904 3.861 30 40 JHEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C1 9883196 LPKLSLANWOIVMQ-VXKWHMMOSA-N 494.661 3.573 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C 17124038 GVEBNVKQAXLZNS-HSZRJFAPSA-N 460.486 3.891 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32635302 JGTZUKZYNWSUIK-JLBSRVSVSA-N 489.377 3.813 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101317104 APKRKDMZRUSRKV-CBZXYCRVSA-N 460.596 3.795 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl 102542319 KIVJYMIFCNTYNH-MRJHHRETSA-N 491.371 3.756 30 40 JHEB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)C1=O 105085847 NIDXZIYUNUPUDH-QKJBWNOYSA-N 464.591 3.754 30 40 JHEB O=C(O)COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 408749420 OKKNZUYCHNPRLC-OQLLNIDSSA-N 480.283 3.646 30 40 JHEB CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccccc1 408929595 LILAMWPYOZXLKP-AULJNTNUSA-N 470.547 3.888 30 40 JHEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O 409222443 DCGKMJCFELKJBC-UHFFFAOYSA-N 466.578 3.923 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 1473872 IUROIAIJXDWNPM-IBGZPJMESA-N 467.503 3.655 30 40 JHEB COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCC3)SC2=S)cc1 2253895 KKMFAHPUTRZPCR-NDENLUEZSA-N 480.615 3.576 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 8917018 DGDZRPQUDYMEAD-CRYYWNKWSA-N 456.498 3.512 30 40 JHEB biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C 9463937 ORQKRUGODQYKIC-QGZVFWFLSA-N 468.487 3.931 30 40 JHEB Cc1ccc(NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCCCC1 9469036 USKZDMDGYFTGNC-UHFFFAOYSA-N 458.609 3.642 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 20324681 LLVDAGDUSDBRMV-OSPHWJPCSA-N 492.572 3.717 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 20650376 UBAZFKFPCSUISP-NHDPSOOVSA-N 475.925 3.623 30 40 JHEB C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985420 CCRBNPTWVKYHEP-HSZRJFAPSA-N 450.516 3.846 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1 102538432 LQVPYEZHIAGHHW-ASBZNUFUSA-N 497.393 3.697 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102665664 KRTVUFKRIXTDLJ-UHABRVIFSA-N 491.525 3.583 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(OC)cc2)nc1C 102800018 MIUTZPFOPOTEJR-GROYHEBESA-N 468.487 3.856 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C 102876685 WZPOGAMNPUJVKV-NPJIAGGLSA-N 493.604 3.713 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 408730356 QACOHRRRJWIHNA-IMEWXKHHSA-N 496.430 3.653 30 40 JHEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC 408801853 VZHRUGGHLMVNQQ-XQNSMLJCSA-N 482.492 3.953 30 40 JHEB CC/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C(=O)N1CC 408930608 ZJSAAZQENWKISI-IQLOBFSESA-N 471.373 3.712 30 40 JHEB COCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccc(OC)cc1 409244238 ZXMYGAQVNSPZPU-BHENRSJESA-N 486.546 3.806 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1 409294579 MRJBKUAULXWGKP-UHFFFAOYSA-N 489.282 3.536 30 40 JHEB CCc1c(C#N)c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c1C(=O)CC(C)(C)C2 2890669 NMAJLIJOSWGPGD-UHFFFAOYSA-N 451.548 3.808 30 40 JHEB C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2cc(Cl)ccc2c1=O 3425895 ZXSBDUQRSKNVEO-UHFFFAOYSA-N 479.967 3.745 30 40 JHEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8857983 GPQLTRWAYFYBIP-DEOSSOPVSA-N 482.552 3.914 30 40 JHEB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 9305034 MJNXOPJEXIDUQC-AWEZNQCLSA-N 480.619 3.849 30 40 JHEB N#Cc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 10533528 QSKZPFCTUOZNAG-UHFFFAOYSA-N 452.454 3.721 30 40 JHEB Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C(/C#N)C(=O)N1CCCC1 16044708 AOIRGXILAJHEFE-ZQPQDDPISA-N 498.435 3.948 30 40 JHEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 36395547 RPNOTLDXKMJLDH-OAHLLOKOSA-N 492.648 3.799 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc(OC)c1OC(C)=O 59418348 JVBWXUMYZSNARX-WGOQTCKBSA-N 491.552 3.994 30 40 JHEB C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O 408899948 QPKSPWGPGNLMSK-BOPFTXTBSA-N 471.307 3.997 30 40 JHEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)s1 409333045 BFMVPYLYWNPNER-KBCSUNRPSA-N 468.354 3.744 30 40 JHEB CNC(=O)Cc1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1 524731255 QGJLISXYNCUFHW-SHZVTRLKSA-N 484.936 3.565 30 40 JHEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)O 1531238579 NSKPOGXKDMLTHV-ZGUVFNMESA-N 488.338 3.854 30 40 JHEB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)cc1 4259052 NNEKIUAPFIFXBS-AZUAARDMSA-N 483.528 3.632 30 40 JHEB biogenic,in-vitro CCOc1cccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C(\C)c3ccc(OC)c(F)c3)S2)c1 6631326 MOPFUDNRILBZDY-JMJNUIHMSA-N 458.515 3.573 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(OC)cc1 9186593 HTWDWAWGNOAQCO-UVDRRRQGSA-N 476.577 3.805 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)c2C#N)C1 9633314 RYPUMMYGPWXSDY-NPMABZOXSA-N 467.572 3.855 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 13571606 WZLPMYFBNASBOM-IBGZPJMESA-N 454.435 3.693 30 40 JHEB CCOC(=O)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 15938278 APCTVGNZYXWDIB-LJOPEWLPSA-N 483.521 3.660 30 40 JHEB C=CCNc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1 16043935 XIRKJRMQZIHRHK-UHFFFAOYSA-N 475.621 3.692 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 16753228 JDTSZDWMUITLAS-JMQGSBJISA-N 470.525 3.821 30 40 JHEB biogenic COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20150216 BWDJMNKYICJCNT-DEOSSOPVSA-N 476.529 3.742 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 20332733 LUZHXYNYQYGGKI-QHCPKHFHSA-N 495.532 3.676 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 101304076 MVGVDPCPWQICOE-OLRZEJHZSA-N 485.414 3.669 30 40 JHEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1C 103928530 VMDPAZZHRVIKEL-NPPFBWRTSA-N 450.564 3.899 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408730357 QACOHRRRJWIHNA-WVWKGNOCSA-N 496.430 3.653 30 40 JHEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O 409278131 DKRIDUYACWGCPL-UHFFFAOYSA-N 498.495 3.573 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407020 SCXDRBAMVHBJQG-MRXNPFEDSA-N 472.457 3.794 30 40 JHEB CC1(C)C(=O)CC[C@@]2(C)C3=C([C@H](O)C[C@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534690698 CRSVDOIEFUUREZ-XUPORXKSSA-N 458.595 3.521 30 40 JHEB CN/C(=N/c1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 852410 IIOQRTBDMZUFNT-OAHLLOKOSA-N 452.319 3.964 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC 4764632 KULNVWVBYVBWKQ-VQUVXCFPSA-N 471.550 3.659 30 40 JHEB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(C#N)cc4)C2)C3)cc1 5437781 RGNZLTHHOABHIA-SIKLNZKXSA-N 452.514 3.605 30 40 JHEB biogenic,in-vitro C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1[C@@H]1COc2ccccc2O1 9789024 BIFPYQXITPKAHS-SFHVURJKSA-N 474.550 3.780 30 40 JHEB C=CCN(CC(=O)Nc1cc(Cl)c(OC)cc1OC)S(=O)(=O)c1cccc(Cl)c1 10858629 YTDMPQMMJINGQJ-UHFFFAOYSA-N 459.351 3.826 30 40 JHEB N#Cc1ccccc1NC(=O)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccccc1 12376570 BWHBZFYKCTVPFY-QHCPKHFHSA-N 473.554 3.772 30 40 JHEB COc1cc(OC)c(OC)cc1/C=C1\S/C(=N\c2ccc(N3CCOCC3)cc2)N(C)C1=O 13286276 XLGXEPJDKUENGU-BTRCZGFISA-N 469.563 3.783 30 40 JHEB CN(CC(=O)Oc1ccc2cc(Br)ccc2c1)S(=O)(=O)c1ccccc1C#N 29507488 KAGOALNKJHWLJC-UHFFFAOYSA-N 459.321 3.700 30 40 JHEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 100914879 SWDNLVJVNOMMMY-VSKRKVRLSA-N 455.470 3.556 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101307379 UDIYUMDIDDJJBE-UECIEQQWSA-N 485.414 3.846 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102888501 GCSDBYCJVWTXTH-NXLSWJSLSA-N 473.529 3.729 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409127282 CTWOAFSHZAYKFZ-GIJQJNRQSA-N 468.307 3.987 30 40 JHEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1 6878719 BFLOBJOABMNYBZ-WSDLNYQXSA-N 471.319 3.666 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1 9127189 IELCQLYGCLNSEM-LJQANCHMSA-N 484.622 3.985 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(Cc2ccccc2)c1C 9608552 OMFLXQMVKKYPSG-UHFFFAOYSA-N 457.563 3.946 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 100879773 JPGIZRDFORGMQJ-OOADYSHXSA-N 465.394 3.673 30 40 JHEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC#N 409032852 DQRSSYUWUPOHLW-OUBWWKSTSA-N 499.124 3.916 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 409062262 QXZIDAJHGVPYJT-ZMRUXAQUSA-N 484.530 3.959 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9042892 KGDQUTSTBZFWJT-SBXHHDGASA-N 482.577 3.866 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 12412983 BIAIUIVLHQMJOU-DFFLPILJSA-N 455.532 3.559 30 40 JHEB COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc(I)cc3)S2)cc1 14921214 YRZCBLKGQXBVJE-KHGLHOOQSA-N 463.300 3.894 30 40 JHEB CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OC)c1 109024927 JQDSFURQDFRSSR-LSHDLFTRSA-N 487.338 3.836 30 40 JHEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C1=O 408999228 UBAMGKNIFHRLOL-UCQKPKSFSA-N 490.487 3.991 30 40 JHEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O 409280030 JDLOEEWROGPLKP-UHFFFAOYSA-N 487.354 3.694 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)O 409302109 HMFHLVRGZOJESA-CYBMUJFWSA-N 458.312 3.846 30 40 JHEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)CC1 9356768 LBQDLGUGMPHNMD-WOJBJXKFSA-N 489.576 3.540 30 40 JHEB C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1[C@H]1COc2ccccc2O1 9581541 QWUWAWJGTWRGBI-OAQYLSRUSA-N 461.547 3.705 30 40 JHEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1 12528812 PQYPCSTVUPOCIK-DEOSSOPVSA-N 488.548 3.666 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O 12553276 VYLALAKRKRPVEO-KRWDZBQOSA-N 461.518 3.643 30 40 JHEB COc1ccc(NC(=O)C[C@H]2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 18130528 DBALLUNYDSGESE-MONKAWABSA-N 495.582 3.917 30 40 JHEB C=C(C)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 100162601 GTZCSJJQGXSSJR-FWTOBACQSA-N 491.591 3.821 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1F 102754558 SWOGMNWGBAVLBD-MRJHHRETSA-N 453.445 3.682 30 40 JHEB O=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 102924997 ZKWODYIIHTYNCS-VZCCSQPZSA-N 489.278 3.644 30 40 JHEB COC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409278476 FOKIHZIPZDTXKI-UHFFFAOYSA-N 472.339 3.891 30 40 JHEB CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=CC[C@@H](C)C1=O 958317951 XNIXILZHFOBLTQ-JMZZXSGYSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1OC 4767493 LKZOHAKBVNADLA-JEWAVWJGSA-N 483.561 3.803 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1 9067460 LAOMFBPXYXNGMW-LJQANCHMSA-N 475.998 3.714 30 40 JHEB N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(CCc2ccccc2)CC1 13619004 UEXSEUDQUNAEBA-VWLOTQADSA-N 490.611 3.918 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1 13733903 KBKUMCZOSQYKST-IBGZPJMESA-N 452.536 3.634 30 40 JHEB COCCCn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O 14248827 RFYFPLQMZQHOPZ-LHSJRXKWSA-N 450.992 3.621 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 33782072 WGFXKZOKCJKUMM-XDCJIHQESA-N 479.529 3.668 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 34687278 MJISXNRODOXHNH-UHFFFAOYSA-N 479.606 3.793 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)n(Cc2ccc(F)cc2)c1C 35399819 BUELGBPXWZMABF-UHFFFAOYSA-N 479.581 3.622 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C 101316721 HKSOKVVAWWNSEI-NPKXOGHUSA-N 458.605 3.663 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C)o1 102927901 DEGOOFGVUJGEJF-HFEWCJDKSA-N 450.539 3.698 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1[N+](=O)[O-] 408702747 QEAMPEKCFVCEPO-HXUWFJFHSA-N 469.450 3.896 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC 408878263 ZEBSINVPHZEBPH-LCYFTJDESA-N 475.270 3.828 30 40 JHEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC#N)c(Br)c3)C2=O)cc1 408986887 NOEVDPYAAWWQSA-WJDWOHSUSA-N 454.280 3.580 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCC 409073635 WPYVKHPNGWFYOU-XSFVSMFZSA-N 478.501 3.666 30 40 JHEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3ccc(Br)cc23)C1=O 409134452 SVVDPPCPMUBISR-ZDLGFXPLSA-N 474.380 3.942 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCSCc3[nH]cnc3C)C[C@H]1C)C2=O 604404533 DCLWKFJZIKPBOK-SPSFWMDKSA-N 491.997 3.718 30 40 JHEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1 1824288 OSBBUFDLGDDCBJ-LUDQZLGDSA-N 450.947 3.618 30 40 JHEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 9591555 PMETXRLHOWBFEZ-WSDLNYQXSA-N 471.495 3.532 30 40 JHEB COc1ccc([C@H]2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)c(OC)c1 13639732 RIUYZLVLJLTZQC-MLPWYGTASA-N 470.529 3.699 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 16729502 IYLTYBHVLRWCII-JOCHJYFZSA-N 456.514 3.763 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@H]2CCCC[C@H]12 16971655 WPVIHYLKEVGHBB-ICSRJNTNSA-O 452.600 3.585 30 40 JHEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 32635263 JBMGCSXVHQAATD-RIARFLLQSA-N 459.431 3.713 30 40 JHEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639292 IRIXRQQIMXTJSS-INGRWJPNSA-N 451.795 3.504 30 40 JHEB CCOC(=O)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 36043165 APCTVGNZYXWDIB-YLGULPNKSA-N 483.521 3.660 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 40063277 TXDVOKNQHPOSCZ-UHFFFAOYSA-N 471.311 3.662 30 40 JHEB COc1ccc([C@@H]2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)c(OC)c1 54672174 RIUYZLVLJLTZQC-UQRWVXEISA-N 470.529 3.699 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OC 59198207 CYRSJSXETBIMSY-LFIBNONCSA-N 455.264 3.976 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccccc1 102724991 GKVYSFYOPXQPBC-YDJIHCHBSA-N 461.345 3.747 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 102873723 SVQMEAOGMUGEOD-HOGKFDNTSA-N 454.954 3.792 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 222853713 VPFOZOGJFOJJGN-CQSZACIVSA-N 473.045 3.650 30 40 JHEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408857305 NZXXJTDAMIZZGZ-WGARJPEWSA-N 491.525 3.956 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409340872 BRKOEYKFVMHLHQ-UHFFFAOYSA-N 476.464 3.540 30 40 JHEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccccc3OC)c3nc4ccccc4nc23)cc1 2252629 KFDMGRYPGDEZEU-OKCVXOCRSA-N 480.528 3.996 30 40 JHEB C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2ccccc2c1=O 3531841 AACIRBVXBLDQDV-UHFFFAOYSA-N 455.337 3.645 30 40 JHEB C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCCC3 9957815 SFLQGTKQPZENHW-HNNXBMFYSA-N 483.615 3.571 30 40 JHEB C[C@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)C[C@@H](C)O1 13769017 GHQKOPJQEGSZAA-IDNOPSOWSA-N 458.540 3.700 30 40 JHEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC 14132660 JPPKPCCMEFXYIT-XNTDXEJSSA-N 471.307 3.997 30 40 JHEB CCOC(=O)Cc1nnc(S[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)n1Cc1ccccc1 14251927 QXANGEJXUBJNBK-GOSISDBHSA-N 469.611 3.597 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100849816 DYGYXSOVQRKBPI-IHUUDNNTSA-N 475.574 3.631 30 40 JHEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 101308256 BCMQZWBLFZIBAH-PFXHXHRVSA-N 480.995 3.689 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)/C1=C(O)/C=C/c1ccccc1 102664019 XEBOBEYDURKGRB-NTRWOQCHSA-N 450.510 3.526 30 40 JHEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 408900234 UICRWYRWQLFGMB-LPYMAVHISA-N 499.461 3.675 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(N)=O 409281925 NNPJOVQTHYJBOX-UHFFFAOYSA-N 468.941 3.853 30 40 JHEB COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Cl)c1OCc1ccc(Cl)cc1 8722306 ZOWZPXLZRKIGOC-ZLAIJAOWSA-N 482.345 3.977 30 40 JHEB CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cccc(NC(=O)c3ccccc3Cl)c1)N2 9386967 UZVSMSCLXHLZRC-AQTBWJFISA-N 464.909 3.512 30 40 JHEB C=CCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9466328 WLROPEACNPFGLS-QGZVFWFLSA-N 473.620 3.524 30 40 JHEB C=CCOc1ccc(/C=N/N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1 13135914 PIKZZSSQQVXWPF-QHWSZZPYSA-N 458.490 3.822 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2cccc(OC)c2O)cc1OC 18197771 JFDPARCZVLHYJW-RNODOKPDSA-N 463.490 3.805 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20358307 OUUMKCQOSVZMMR-XMMPIXPASA-N 482.577 3.966 30 40 JHEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nc(C)cc(C)c1C#N 27674190 GNAOTTGLLKKOTP-UHFFFAOYSA-N 488.635 3.874 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)c1 32507577 MXKLVPQVQFVFOS-XFPTVMCVSA-N 484.521 3.738 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 36037548 NTZSCVBZMHMKHB-BEVDRBHNSA-N 455.507 3.821 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466964 QWZQLTJNELHWFG-RLYGRLLTSA-N 456.520 3.880 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 102897438 QUGSBQMVROOXFP-ZHHPLPSFSA-N 469.534 3.949 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1 102928543 AZRGBBORNQMMHE-IIHDFJPDSA-N 494.588 3.878 30 40 JHEB O=C([C@H](O)c1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562822 DNOPCXJXLSFAKS-WBVHZDCISA-N 464.337 3.878 30 40 JHEB Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1 8593445 GFQLDNNVRKRQPR-UHFFFAOYSA-N 480.568 3.531 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1 9270559 PFOWAWPKJTUAHR-MOBKVPTQSA-N 462.502 3.593 30 40 JHEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 9424028 NWDPSBRHDUVNQM-QHCPKHFHSA-N 460.486 3.895 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc([N+](=O)[O-])c1O 14408157 BBBMYJKFSWRSGG-UUKODJQCSA-N 469.453 3.535 30 40 JHEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20065113 SSCWNAOMLCYVDJ-QHCPKHFHSA-N 483.996 3.707 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 33834439 UMCYMLNJGYUUBS-MJWYBRSISA-N 461.555 3.735 30 40 JHEB C=CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(S(N)(=O)=O)ccc21 100703292 AXRVKQXLOVDYOA-LCUIJRPUSA-N 491.550 3.537 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102377925 CQCIVRZETATCLL-NXLSWJSLSA-N 482.552 3.675 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 102556111 OJZQMJGWMPZRPS-SBXHHDGASA-N 457.530 3.644 30 40 JHEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCCN1CCOCC1 102926725 FIKOGAUVBIHJIR-IUKMQXEJSA-N 494.588 3.546 30 40 JHEB CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408565683 LRXYKWKCNWDGOT-PSUQPPDWSA-N 454.486 3.659 30 40 JHEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC(N)=O 409292698 UTCZUKIFGCAAQC-UHFFFAOYSA-N 496.445 3.837 30 40 JHEB CCOC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384487 HZTPEEJFFQLPJU-CVKSISIWSA-N 472.457 3.796 30 40 JHEB C=CCn1c2ccccc2c2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc21 1074101 VBHIXQFRSBPODE-UHFFFAOYSA-N 462.554 3.746 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)c1 2430643 YYAOMBXTAOTXOK-MZJWZYIUSA-N 456.531 3.894 30 40 JHEB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 5946043 SEIOKEHLLRHBJL-UHFFFAOYSA-N 487.988 3.926 30 40 JHEB Cc1ccc(Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 8809489 MCBNDEGKRSDIIS-FECRQVCQSA-N 493.365 3.614 30 40 JHEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1 9096819 ANPYGMMKSZNXFO-HYARGMPZSA-N 456.480 3.859 30 40 JHEB CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 9483396 RUTPKXKVOKJRBX-RUZDIDTESA-N 450.583 3.964 30 40 JHEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3 10371430 SIOVYEZLFGHVAI-SFHVURJKSA-N 461.562 3.982 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)CCc2nc(-c3ccc(F)cc3)no2)n(Cc2ccco2)c1C 10615742 NWGAMULXAZVCGW-UHFFFAOYSA-N 491.479 3.922 30 40 JHEB Cc1ccc(C)c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1 12273837 QDWRKIZIJQOWAP-IMICAWDVSA-N 496.548 3.566 30 40 JHEB COc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 13009767 LZANBDCSWIAVTJ-VHXPQNKSSA-N 453.520 3.624 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 20609406 RRTKZAQCWCZBMI-LIXBPZJASA-N 451.441 3.882 30 40 JHEB COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12 22997878 CBHJVJHQXNFFAZ-UHFFFAOYSA-N 450.564 3.854 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32505889 LDTJGRAJWPJEJN-QSXARVNPSA-N 495.022 3.510 30 40 JHEB C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985418 CCRBNPTWVKYHEP-QHCPKHFHSA-N 450.516 3.846 30 40 JHEB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N\O)C2 100947233 UEXQYFZZCQJFAT-MCGOSZLOSA-N 494.967 3.862 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101303424 QLSORJOEWGWXNG-QVYPKILJSA-N 452.960 3.632 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc([N+](=O)[O-])cc1 102503245 SYJWRHLSHLWDQL-COUQNMRISA-N 491.548 3.705 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 409007125 OAIIWMVYSASSMJ-NDENLUEZSA-N 483.542 3.882 30 40 JHEB CN(C)c1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 1650960 LWGGOPGKICHKAQ-UHFFFAOYSA-N 495.564 3.924 30 40 JHEB N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 3226821 SUEOJXWOJSOGPD-UHFFFAOYSA-N 489.553 3.542 30 40 JHEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCCN(C)C 6197149 CHHKFEPQYLQUPA-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1 8919918 KEGMQZVKAWCVQU-NPJIAGGLSA-N 478.589 3.963 30 40 JHEB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)CC2=O)cc1 9197089 NUWGDEBBDUHAKT-IBGZPJMESA-N 464.953 3.750 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 9313311 RFWHHQZDLSRNHR-HJPURHCSSA-N 450.535 3.691 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O 13127155 NFHBIZBUKMPGNB-FYSMJZIKSA-N 489.528 3.589 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 15924930 RAZSEGIFXYCEOW-OSPHWJPCSA-N 473.529 3.884 30 40 JHEB CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19830740 GKJAAXSCIOUHHG-JLCFBVMHSA-N 484.505 3.650 30 40 JHEB biogenic O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32635354 CJNUNKUHLVCCOZ-FBILQTODSA-N 471.387 3.674 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCC(=O)OC 59136354 TVTZPNBIHDQEMO-FOWTUZBSSA-N 454.479 3.778 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101309082 DEWWAAMYGLABQJ-RRQHQGNBSA-N 464.996 3.583 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101317146 FOCOSBDFHZNPAN-GPOLMQBUSA-N 456.633 3.964 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 218674944 NXMYPKUHWMEVAE-WFXMLNOXSA-N 453.919 3.881 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 223177811 PETJEJTVUJTKEV-UHFFFAOYSA-N 486.950 3.893 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46 226047122 CXHIOPALQZANEL-FRHKOCSFSA-N 482.540 3.751 30 40 JHEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1 409295154 CYQITPHXYUKSGE-CQSZACIVSA-N 472.339 3.934 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccnc2)c1 720382 SCJGGDKDSOFJNA-DEOSSOPVSA-N 474.513 3.928 30 40 JHEB N#Cc1ccsc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9666552 AMQPFXIHBXQYDJ-UHFFFAOYSA-N 476.587 3.924 30 40 JHEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)c1c(O)n[nH]c1N2 18196471 ZQWIOHIHFLJWLB-XYZCENFISA-N 452.448 3.772 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)c(OC)c2)cc1OC 18200894 ZQWOSVBVBAKTGE-FYSMJZIKSA-N 462.506 3.728 30 40 JHEB CCn1cc(/C(O)=N/c2nnc(CC(C)C)s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 20841422 BAODCOARLUGKPU-UHFFFAOYSA-N 472.590 3.599 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)c1 32506768 XJEWKNMNZPDYBN-LNQCCUSDSA-N 479.421 3.602 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 35867475 FNHQEYMREDRGCH-WLJAHRKQSA-N 453.451 3.540 30 40 JHEB COc1ccccc1/C=N/N(CCOC(=O)c1ccc(C)cc1)C1=NS(=O)(=O)c2ccccc21 59417229 PFUCGKUPZIIUBO-YZSQISJMSA-N 477.542 3.646 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCn1ccnc1 96319216 WAVWWXUQAKMERX-LJQANCHMSA-N 452.536 3.634 30 40 JHEB COc1c2ccccc2c(OC)c2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc12 98086367 OXDMGXBESOWGSU-UHFFFAOYSA-N 463.467 3.927 30 40 JHEB CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102009449 JOAPYTHYJLHCID-FQQGMQMYSA-N 485.577 3.668 30 40 JHEB Cc1c(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 103622405 BMZKCXWOSHFBEF-MHWRWJLKSA-N 488.301 3.597 30 40 JHEB O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccccc1Cl 409410073 SXAQUDIEVKZEMB-BIPCEHGGSA-N 465.849 3.608 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 2489177 QPWLPRDJRLGHQO-NGOKVRLYSA-N 488.540 3.529 30 40 JHEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)ccc1O 9097029 VSKIHQUOTKYIGA-OEAKJJBVSA-N 486.506 3.955 30 40 JHEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2C)cc1 9119752 DRSARGIINPMAJJ-OUKQBFOZSA-N 467.529 3.847 30 40 JHEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9176647 OMXMYKZBPWQOAZ-AYWGPLOBSA-N 452.526 3.703 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9333761 BQRRKDVHOPIXMD-MRJHHRETSA-N 458.580 3.919 30 40 JHEB COc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1OC 11851747 VXZFQBXDFLETIV-WKULSOCRSA-N 490.564 3.611 30 40 JHEB C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12634782 YFXNSCCZGFELPK-NWDGAFQWSA-N 489.566 3.827 30 40 JHEB O=[N+]([O-])c1ccc(Cl)cc1/C=N\N1CCN(/N=C/c2cc(Cl)ccc2[N+](=O)[O-])CC1 17422592 UCAKHPOBBMFJNC-ZCJKAFFOSA-N 451.270 3.795 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 19928862 GEQZMVSUYMNAIJ-XMMPIXPASA-N 465.594 3.990 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1F 20131981 YTHNILAZCZGUSY-QFIPXVFZSA-N 485.556 3.867 30 40 JHEB CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cc(C(=O)O)ccc1Cl 36386982 MLDOPZKHERJDCN-UHFFFAOYSA-N 463.899 3.500 30 40 JHEB CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cccc(C(F)(F)F)c1 100262336 AXXTXFPIZCXIHR-QIRSZLOZSA-N 451.426 3.994 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 102531720 KCDYEEGQGZMELC-KZVIGXRYSA-N 450.535 3.534 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N 408782237 GAEZKKBNHVGLPC-CXUHLZMHSA-N 484.306 3.643 30 40 JHEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OS(=O)(=O)c1ccccc1 408882149 NQBSKBNURYNWJD-FYJGNVAPSA-N 472.435 3.725 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 409355841 FHDDVNARIOYYAA-UHFFFAOYSA-N 464.576 3.735 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=O)O)c3)C[C@H]1C)C2=O 524729107 CTYLHZKGSUYPBI-BGJPBQGDSA-N 457.866 3.974 30 40 JHEB biogenic CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)ccc1OCC(N)=O 1531173930 SFCPSOFVAVSSJT-MRUKODCESA-N 491.773 3.856 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1 4767620 AXLIZRBSZDCPCF-IGUJJWBZSA-N 491.540 3.627 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 9046437 QPIHWWPUELFFJB-AYWGPLOBSA-N 452.551 3.856 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 9236406 KYDRERRHEZWTRX-XMMPIXPASA-N 474.561 3.719 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)nc1 9512326 PTQATDOJZRZBNU-JVWAILMASA-N 496.589 3.924 30 40 JHEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)cc1 13072983 PQCJAVQYCHXYSC-PCLIKHOPSA-N 468.531 3.763 30 40 JHEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc3c(c2)OCO3)c1=O 28538294 YYHLFRJRAMDNAV-UHFFFAOYSA-N 454.508 3.606 30 40 JHEB CC(C)n1nccc1N(CC(=O)N(CCC#N)c1ccccc1)S(=O)(=O)c1ccccc1 32925470 SPZXMYXMFULEFS-UHFFFAOYSA-N 451.552 3.606 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@H]34)C[C@H]2C)c1 100743687 WANPKANMTAFMSM-QYTZUQJRSA-N 454.611 3.731 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102589933 KRTVUFKRIXTDLJ-RTDSZZKTSA-N 491.525 3.583 30 40 JHEB CC(=N\NC(=S)Nc1ccc(N(C)C)cc1)/C(C)=N/NC(=S)Nc1ccc(N(C)C)cc1 105017804 PQTPYWCCSWCNOH-RYQLWAFASA-N 470.672 3.843 30 40 JHEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 408536159 YKVIOXRRBOOSJM-XLNRJJMWSA-N 463.559 3.637 30 40 JHEB COC(=O)c1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)c(C)c1 408903865 AOPQYVYBLKHXFS-ZVBGSRNCSA-N 483.258 3.609 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OCC)c(O)cc2Br)S1 409079893 KAOUHTXCUIMXBR-DHDCSXOGSA-N 484.368 3.901 30 40 JHEB CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409279611 IFJBMLUPGYNEOG-UHFFFAOYSA-N 478.730 3.945 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 8400746 OQBYJTRPOKPORH-UYRXBGFRSA-N 469.515 3.574 30 40 JHEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 8809484 ZVKYDNOPPCEXHY-RPPGKUMJSA-N 457.321 3.615 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 9008578 IIQIXLJHRPZECL-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(F)c3)oc12 9123627 WJOCCLXSRKMLTO-MRJHHRETSA-N 452.482 3.954 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2F)n(C[C@H]2CCCO2)c1C 9206087 CJFISGIJMHMQTH-MRXNPFEDSA-N 454.531 3.606 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 9312183 GSUZVZBVUZUVNY-WZLGSTDNSA-N 464.562 3.782 30 40 JHEB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1cccc(C#Cc2ccccc2)c1 12928969 BUQMZHXKSFRHAQ-UHFFFAOYSA-N 480.351 3.878 30 40 JHEB COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1 18201124 PNOUELMHUCTTNZ-OAQYLSRUSA-N 479.492 3.816 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1 20149993 MCVUHYRHMVAFLR-QFIPXVFZSA-N 485.556 3.867 30 40 JHEB CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464094 SQIVDRVCJNLIIJ-WMZOPIPTSA-N 457.412 3.682 30 40 JHEB biogenic,in-vitro CCCCOc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101310420 VQNIFMCYTBOZFO-WNJSPFFUSA-N 474.604 3.546 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408549675 WQHAOSYPVQTBTQ-UDWIEESQSA-N 468.481 3.598 30 40 JHEB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408922848 GVDYXYYCBUOBES-LPYMAVHISA-N 499.461 3.675 30 40 JHEB CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N/c1ccccc1 408929665 MIAVLLZBBQBCAG-QIEPSYMVSA-N 456.520 3.799 30 40 JHEB CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409275073 HUUMVZCVKPAWBK-UHFFFAOYSA-N 488.338 3.690 30 40 JHEB CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409302354 FPKBKHMVZQHGIX-UHFFFAOYSA-N 461.272 3.665 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c1 8817647 IGENABHHQPWGFQ-QHCPKHFHSA-N 460.486 3.886 30 40 JHEB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 12757910 ONLPEAZSRBYHJD-QHCPKHFHSA-N 467.591 3.721 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1 13427180 RBVBKVOEVUEGBZ-VWLOTQADSA-N 494.588 3.703 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(=O)OC)cc1 20133304 TXSOGBMDGCSDIU-FQEVSTJZSA-N 485.606 3.857 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)ccc1OC 20133888 BOXOFMSRIZAWDS-HXUWFJFHSA-N 473.595 3.697 30 40 JHEB Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1 20309333 YNVIEBDWRAETCV-QFIPXVFZSA-N 470.953 3.655 30 40 JHEB C=CCOC(=O)c1sc(NC(=O)CN(C)Cc2cccc(C#N)c2)c(C(=O)OCC)c1C 26324969 LORGHNAWKRKOFK-UHFFFAOYSA-N 455.536 3.518 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102522785 WUXBHKRPAMLLOW-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccco1 102927181 FZNNVGDLWLTKQO-WOOAAIBNSA-N 465.333 3.730 30 40 JHEB C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@@]21C(=O)N(C)c2ccc(Cl)cc21 106021867 ABRCIZNUNFFRMD-UZQPLGKSSA-N 474.007 3.619 30 40 JHEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 408526249 AGOCQAPHJLWWSC-NDENLUEZSA-N 452.488 3.698 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409355055 ISOVQZHGAQUYPG-UHFFFAOYSA-N 478.892 3.664 30 40 JHEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 8789064 LJRWPDIUIZTLOJ-XNRGUGSRSA-N 478.655 3.572 30 40 JHEB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3ccccc32)cc1OC 8919095 QZIXLYZSBDVJRD-NRTJEHLZSA-N 487.508 3.840 30 40 JHEB N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2 8995602 PSFJNBLDQOKSIE-UHFFFAOYSA-N 471.630 3.939 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9066996 WOJXOLCENQIKCD-JBCNATCCSA-N 458.942 3.731 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(O)c([N+](=O)[O-])c1 14408106 IUFOPLJAKIEFJG-UUKODJQCSA-N 469.453 3.535 30 40 JHEB C=CCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC 20763127 QVQPUZXWAOLJHQ-CIAFOILYSA-N 452.292 3.997 30 40 JHEB N#Cc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 22574836 VUENPGQZQSDEJN-SANMLTNESA-N 455.610 3.827 30 40 JHEB O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1 95540816 HVQXSENYVOEVNZ-UHFFFAOYSA-N 474.254 3.676 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21 96299600 WGJAWYUVNXYFHY-FXHPXXOKSA-N 451.526 3.755 30 40 JHEB C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@H]1O 100006552 WIULKAASLBZREV-DJZIXGPQSA-N 481.633 3.716 30 40 JHEB in-vitro CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 102368742 GDGZKGNFQPUVFS-AYWGPLOBSA-N 484.980 3.881 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)cc1OC 102433352 FODCHVBFTPLBIW-AYWGPLOBSA-N 469.534 3.869 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1Cl 102529426 OXTNHXGPFCCVJQ-MOBKVPTQSA-N 488.943 3.632 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC#N 408758681 PCNLKXZDOFFFPL-LFIBNONCSA-N 484.306 3.725 30 40 JHEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)O 409045611 ZVFPZBJMZRAFNB-DJKKODMXSA-N 470.219 3.812 30 40 JHEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O 409068682 BNWHRVZYEDGLHF-KPKJPENVSA-N 491.157 3.986 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)O 409304643 KIQKUVZNRXAKLZ-UHFFFAOYSA-N 494.729 3.729 30 40 JHEB Cc1ccccc1NC(=O)Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409362210 UHOZPDSFIAHWBB-UHFFFAOYSA-N 451.486 3.886 30 40 JHEB COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 8871192 UINRBSNGXJJSMS-CVKSISIWSA-N 457.515 3.890 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 8918023 LNZBLWBXBJLXEL-YIVIQDEBSA-N 482.540 3.751 30 40 JHEB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(OCc2ccccc2)cc1 9033997 PNGOUIXEYYAIKV-FNYQFALQSA-N 464.525 3.877 30 40 JHEB biogenic COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN1CCOCC1 9160947 PCPFOVISUFKFNO-VWLOTQADSA-N 494.588 3.641 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1 9491953 YKOCHWTXXCWBDU-UHFFFAOYSA-N 493.585 3.835 30 40 JHEB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 12660350 VETGBHDARCMWHU-UHFFFAOYSA-N 495.557 3.592 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20394773 KEJSRJYBQYJCDP-RUZDIDTESA-N 478.589 3.940 30 40 JHEB N#Cc1ccc(NC(=O)COc2nc(=O)n(Cc3ccccc3)c3ncn(C4CCCC4)c23)cc1 28616696 DNIAHYOVPILQDG-UHFFFAOYSA-N 468.517 3.646 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1 32506495 LOORBXJPSIKIOK-DZNXQGIDSA-N 497.411 3.741 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1 33834207 OCYUWPJOQXDFNO-JPJOULJCSA-N 492.366 3.634 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1 33834218 QUFNYXARENJLGC-DPZKZMLUSA-N 462.340 3.625 30 40 JHEB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C\c1ccc(F)cc1)n2Cc1ccccc1 96306383 BKXYZAASHGPREM-MWLSYYOVSA-N 482.519 3.578 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319293 MAVZOIMYUDSCSF-ILHTVEFGSA-N 485.675 3.994 30 40 JHEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102737035 JLLNJLVJTQFVEQ-FIMCBBJJSA-N 488.500 3.627 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 102890534 VELORSSLJINAAL-SBXHHDGASA-N 482.577 3.866 30 40 JHEB CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br 106113039 CQTJQBPASDHUQQ-FOKLQQMPSA-N 479.400 3.602 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 138510166 SIWYGIJNAFTACN-YHJVDBJQSA-N 461.555 3.735 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 205871197 APUINCCGCZHHGB-SFQUDFHCSA-N 450.944 3.962 30 40 JHEB COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I 409307705 UMOOHGDKRSHVPF-UHFFFAOYSA-N 498.118 3.963 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCC3)SC2=S)cc1 2332054 FZSQRYFSYWUJJJ-STZFKDTASA-N 494.642 3.618 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 9122179 KCRRLPNTUGBACH-SBXHHDGASA-N 482.577 3.784 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1C 12463042 HMGCNXMRZAIPFU-NDXORKPFSA-N 451.544 3.990 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC 14091835 GPVLEZAKIFCMFY-UHFFFAOYSA-N 454.552 3.812 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 16741678 BMGGQCNAPXMEPQ-QFIPXVFZSA-N 451.519 3.980 30 40 JHEB Cc1cccc(-c2nnc(/N=C(\O)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)s2)c1 21704746 RBVTZLOEKVXHIC-UHFFFAOYSA-N 492.026 3.761 30 40 JHEB Cc1cccc(C)c1N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O 27228872 OSSIZXKBSZXILW-IBGZPJMESA-N 450.560 3.880 30 40 JHEB CN(CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccc(C(F)(F)F)cc1 30595346 KFHSARUTWYQRCN-UHFFFAOYSA-N 473.455 3.606 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1OC 101316724 HKLWLSITXOKMHF-UMOGQOQMSA-N 488.631 3.671 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@]23C(=O)N(CCC)c2ccccc23)cc1 102557761 GGMKMHJNBANIIK-PWBNPAGMSA-N 492.572 3.844 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408567180 QDWHDXQMNBGELQ-PAXLWEDBSA-N 458.312 3.536 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 408939533 MXGHDRVZCIQHPS-MHWRWJLKSA-N 471.853 3.878 30 40 JHEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC 409400707 AOFWMVMOTKSXSC-KRWDZBQOSA-N 457.486 3.895 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] 1531265220 VDOMJMUGFNCUHK-SSDVNMTOSA-N 475.299 3.919 30 40 JHEB CCOc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)ccc1O 2105459 DDOJRJASLCAMJH-XPNHFNDASA-N 494.551 3.991 30 40 JHEB biogenic COc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1OC 2618550 NSCRMNLGZFUDHI-DEOSSOPVSA-N 466.563 3.549 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9008000 GYRVFJGIMVTWNT-OAQYLSRUSA-N 453.495 3.524 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9070876 VBNVRLFZUOGHPO-HOGKFDNTSA-N 467.522 3.757 30 40 JHEB CCCCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222198 YFYHHKAGFBOFLK-BGABXYSRSA-N 485.544 3.778 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1 9233076 QOFSWZPJTLQCHW-SBXHHDGASA-N 462.546 3.800 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9361182 HFQLCCMYTSPOKO-QHCPKHFHSA-N 489.528 3.990 30 40 JHEB N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)cc1 13557237 PZLQLRGMDWGSHL-KXYKCTRLSA-N 465.868 3.556 30 40 JHEB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nnc12 15125586 UDXDYSCGRPLZHW-UHFFFAOYSA-N 452.927 3.710 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 20561762 DUNPYPXRMFSIDW-OYYNGEPBSA-N 481.467 3.508 30 40 JHEB CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2cccc(Cl)c2Cl)N1C 104301993 UKXVCJGUOQNXLD-QTDDYFMISA-N 484.295 3.697 30 40 JHEB C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 118915705 HCKFPALGXKOOBK-RSPCWDEWSA-N 496.575 3.556 30 40 JHEB in-vitro CCOC(=O)COc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408930832 CPKDIKZOIMBBHV-ZVHZXABRSA-N 477.355 3.987 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 409338768 ANNUJSHUYMYUEX-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc4ccccc4[nH]3)C[C@H]1C)C2=O 604404229 LZSLCFTZHXUBNN-SHZVTRLKSA-N 481.936 3.873 30 40 JHEB biogenic COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(C(C)C)cc1 2051431 VKZJERGLTYMWTL-PQBKBUHISA-N 499.636 3.757 30 40 JHEB COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2336312 MOUOFZDYUCIFIY-FXAWDEMLSA-N 479.968 3.795 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(O)c1 4766320 ILGMGWYBJLCLAI-ZFGLAFRWSA-N 453.535 3.881 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1OC 9046352 ZZOWZMGBEFCKDP-HOGKFDNTSA-N 452.551 3.776 30 40 JHEB O=S(=O)(/N=C1\CCCCCN1)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1 13071407 UONBTHRRBZLNBN-UHFFFAOYSA-N 486.413 3.501 30 40 JHEB CCOC(=O)c1ccc(-c2ccc(/C=N/n3c(=O)[nH]c4c([nH]c5ccc(F)cc54)c3=O)o2)cc1 13550256 YMDFLCJBGAGCDF-RPPGKUMJSA-N 460.421 3.629 30 40 JHEB N#Cc1ccc(OC[C@@H](O)CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 24829606 SKSIRJAVVMQZSC-SFHVURJKSA-N 465.556 3.803 30 40 JHEB C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 29642890 NCOMDQKUHFVNOC-OAQYLSRUSA-N 496.658 3.706 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 32507279 CFSKIUPRTIOGTG-ZKACAFABSA-N 473.378 3.977 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(C)cs1 33718119 RQQZAGYNSSONAM-UHFFFAOYSA-N 462.988 3.543 30 40 JHEB N#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 55412857 RLRBDWXBAXJUOV-RUZDIDTESA-N 483.597 3.991 30 40 JHEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C/C=C/c2ccccc2)CC1 82051585 ROHRUTAYOFATLK-HQZKRIMKSA-N 450.623 3.844 30 40 JHEB biogenic C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1 101287596 XBEMRECGYOQODU-NXLSWJSLSA-N 473.529 3.969 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1OC 102559097 LKZOHAKBVNADLA-VQUVXCFPSA-N 483.561 3.803 30 40 JHEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCN(C)C 102897214 VYQDRAIIYCMUDG-AYWGPLOBSA-N 452.551 3.713 30 40 JHEB CCOc1cc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)ccc1O 1876251 MROVHWAWYZQHQM-WKULSOCRSA-N 490.564 3.698 30 40 JHEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 2625110 DHJDFHZKUJYLOI-UHFFFAOYSA-N 483.575 3.514 30 40 JHEB C[C@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 8442107 YQLHEGNFLJYBQC-LBPRGKRZSA-N 486.648 3.910 30 40 JHEB C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@@H]1COc2ccccc2O1 9603526 MYEQBLUZYSIFSA-SFHVURJKSA-N 492.540 3.919 30 40 JHEB C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 12654989 XEBXJYUSOZNJQA-PGRDOPGGSA-N 463.559 3.823 30 40 JHEB biogenic C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1 13758908 RRFQSTHCJTWXSZ-QEEYODRMSA-N 456.955 3.935 30 40 JHEB O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1I 13940124 DOEWPUPTQFTJSY-CQSZACIVSA-N 451.289 3.539 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 20358298 JSNILTVCJMFVLH-NDEPHWFRSA-N 485.540 3.650 30 40 JHEB C=CCn1c(SCC(=O)N[C@H](C)c2cc(OC)ccc2OC)nnc1[C@H]1COc2ccccc2O1 24924683 GWLIDANVDYHJOC-OPAMFIHVSA-N 496.589 3.963 30 40 JHEB CCOc1cc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O 35898381 SJPWJSOQEIUQRL-ABTLNGFYSA-N 471.550 3.746 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)ccc1Cl 100231484 IIFVFNBDUIKLQB-KVDLAOHNSA-N 450.878 3.774 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)s1 102671090 OPSBYEDMBVNANY-ZVRPETLXSA-N 451.479 3.935 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 225819501 BVQTUASNQNSIDT-SFHVURJKSA-N 488.616 3.720 30 40 JHEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O 409072785 KZNWNYIAWRNCBG-UHFFFAOYSA-N 460.324 3.956 30 40 JHEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 2249700 TVYPCVCIGVREMO-IPPBACCNSA-N 454.465 3.824 30 40 JHEB Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 4174616 DVGDBZPNAIMRAV-IQMFZBJNSA-N 464.484 3.690 30 40 JHEB O=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)c1ccco1 6473869 IGEUEMIPNXCFMZ-YZSQISJMSA-N 485.504 3.710 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1Cl 8986551 SHEBSVVXSPDXPO-OAQYLSRUSA-N 458.942 3.887 30 40 JHEB N#C[C@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 12377398 QAEVWXIPTVGIPC-HZLPDVBGSA-N 454.917 3.981 30 40 JHEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1 12421327 CGCYMVRSWBFGHD-LJQANCHMSA-N 452.536 3.625 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)n(C[C@H]2CCCO2)c1C 12623781 FJLKBKYMLQZDAB-MRXNPFEDSA-N 481.534 3.665 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 14276434 JRBGHIOIXFOOLB-CYBMUJFWSA-N 485.591 3.616 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Br)cc1 19882177 LMFKCDPXZLBKLF-LJQANCHMSA-N 458.356 3.764 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20264849 HSKLSWUEWYALRQ-HSZRJFAPSA-N 468.525 3.525 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 20608663 DHWPOWONYQDRSR-GNSUPJDDSA-N 454.567 3.709 30 40 JHEB C=CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC 32180708 ROHXGRXZHLGMBE-OCKHKDLRSA-N 454.224 3.614 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 102893089 VDKBLSHLHBQKNJ-YMMFOPJESA-N 484.508 3.814 30 40 JHEB CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(N)=O)c(OC)c2)C2=C1CCCC2=O 409225353 PEHAPZUQFXQEEV-UHFFFAOYSA-N 458.942 3.646 30 40 JHEB N#Cc1cccc(NC(=O)CCN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1 577871005 AZPYUKPYWQSWRV-UHFFFAOYSA-N 484.482 3.773 30 40 JHEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 2254064 QJBSGMSZEOXKIN-MUFRIFMGSA-N 450.502 3.727 30 40 JHEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2336136 VPNBNXDLXHADTR-UHFFFAOYSA-N 481.578 3.931 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 8922432 XYLRYSSYEYBVSU-SBXHHDGASA-N 464.562 3.538 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9122992 ZOYLFSMDQZZQAJ-NXLSWJSLSA-N 476.529 3.585 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccncc1)C(F)(F)F 12402185 QBYLYLIFQNYNJQ-XMMPIXPASA-N 471.479 3.841 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@@H]2CCCC[C@@H]12 13539826 WPVIHYLKEVGHBB-UYAOXDASSA-O 452.600 3.585 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 35058874 JFHXQWCJBMHFSP-QAPCUYQASA-N 462.019 3.835 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)s1 101072265 KGNYPWLKHKRILM-HVESIFNPSA-N 478.412 3.896 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1OC 101303565 HGUIWUDMXSSBJY-AFNQKOGSSA-N 495.022 3.510 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 102531730 KCDYEEGQGZMELC-XTNNDJGYSA-N 450.535 3.534 30 40 JHEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3c[nH]c4ccccc34)C(=O)[C@@]12C 103147032 KGLBHXZKLBDNOP-BSKIJULFSA-N 486.524 3.882 30 40 JHEB biogenic CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 253563156 FCNIZFYQPNCMHJ-PBGCGLNOSA-N 461.474 3.714 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409180231 VBDANAXBYYPVLZ-BKUYFWCQSA-N 450.516 3.999 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c([N+](=O)[O-])c1 409315501 VRFQMTAVVJXORJ-UHFFFAOYSA-N 475.299 3.919 30 40 JHEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409348744 PBXYVWGHUYLIAV-UHFFFAOYSA-N 469.523 3.999 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409363959 VCYQFZFEXFWZPV-DEDYPNTBSA-N 454.504 3.944 30 40 JHEB O=C(CSc1nnc(C2CC2)n1/N=C/c1cccc(Oc2ccccc2)c1)N1CCOCC1 3270691 OCJWDSFTOWIFCL-PCLIKHOPSA-N 463.563 3.781 30 40 JHEB CC(C)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1 6148117 UZOBWTOMXFSVQL-JVUOWDJMSA-N 466.566 3.559 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1 9065193 PLTHIZILRBCHFA-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)CC1 9356770 LBQDLGUGMPHNMD-UXHICEINSA-N 489.576 3.540 30 40 JHEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 9380606 HRMCCDOHMFLPNH-INIZCTEOSA-N 452.404 3.742 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 9442982 SUVIAPHGILQKEB-YBFXNURJSA-N 455.880 3.633 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc2N2CCOCC2)cc1 9662899 WSIAKIAHQHOVOQ-KOEQRZSOSA-N 496.545 3.991 30 40 JHEB Cc1cc(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)ccc1Cl 13141737 QAXZBGJGFGDSIT-MBSKJGAKSA-N 482.027 3.929 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 23148507 GBAHOJFTIUWKKB-UHFFFAOYSA-N 494.772 3.544 30 40 JHEB CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1 28617533 KERZXPLYNJOFJC-VYYCAZPPSA-N 496.499 3.784 30 40 JHEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(-c4cc(F)ccc4F)[nH]c3c2)c1 71938786 IBVWRVSTOUTQBN-UHFFFAOYSA-N 466.469 3.672 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483827 MCAJDKSBCIXLFS-QHCPKHFHSA-N 455.518 3.816 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102374147 MDVBIWRCJBDGLQ-NXLSWJSLSA-N 464.562 3.536 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C(=O)OC)cc1 102880650 BYGUKXIGLQPPSI-YDJIHCHBSA-N 485.606 3.700 30 40 JHEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 147872104 CLYMKJIBBTXZRY-CQSZACIVSA-N 462.333 3.666 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)s1 223148677 BIGJSKGTPTXKHR-UHFFFAOYSA-N 490.632 3.967 30 40 JHEB COc1cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408564944 GSKVIRRETZFCHR-MAYPLETRSA-N 484.512 3.714 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409137910 XEDYWRDMPWQPAR-WQRHYEAKSA-N 474.922 3.691 30 40 JHEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 409304838 LFHZVYRJRUTDKC-UHFFFAOYSA-N 488.338 3.811 30 40 JHEB CC(=O)Nc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 604405426 SLAISQJHCUBNIE-CTSWPSOHSA-N 476.485 3.639 30 40 JHEB biogenic Cc1nn(CSc2nnc(C)n2/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] 2733082 HEOHYMKAPMAUJI-SRZZPIQSSA-N 481.498 3.639 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8836264 VTTFRRYCNJJGOT-DEOSSOPVSA-N 491.544 3.968 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 8900261 YACTXAXKLVFINV-SBXHHDGASA-N 482.577 3.866 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccccc1OC 8904356 AQQRUWXGUJYPKH-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(-c2ccccc2)cc1 9139154 XYSZSSVYAFYBPU-JJIBRWJFSA-N 466.519 3.729 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC 9270666 UCISMZWCDDXAHU-ZHHPLPSFSA-N 470.541 3.997 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3 9438633 CKLZRXQTANRKKS-UHFFFAOYSA-N 460.512 3.911 30 40 JHEB CNc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] 9469789 CQEOWYIVROFYGO-MRXNPFEDSA-N 478.505 3.755 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)n(Cc2ccccc2)c1C 16680821 URELSNMNOJCFNW-UHFFFAOYSA-N 497.584 3.650 30 40 JHEB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C#N)c3)nc2O)cc1Cl 16841485 PPBIYLKMBCGSQV-UHFFFAOYSA-N 474.951 3.579 30 40 JHEB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C 27618925 TZYWCYJVHRLUCT-ZLNRFVROSA-N 475.630 3.588 30 40 JHEB CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2cccc(Cl)c2Cl)N1C 31852861 UKXVCJGUOQNXLD-AOGYJXGASA-N 484.295 3.697 30 40 JHEB O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21 100393475 JLNZNZMKGBPMOQ-ZVDOUQERSA-N 469.884 3.518 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C 102877383 UCIZWGYKAMVIGF-OBVHCKHUSA-N 496.951 3.780 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919238 JNHZBXBDBAFRAS-FAJYDZGRSA-N 455.518 3.769 30 40 JHEB CCCCCCCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)s1 103014123 MRRBZAFNYZETIS-UHFFFAOYSA-N 465.645 3.876 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Br)cc1 408740007 CLNQIJMWVXNTCA-UMXKZIAQSA-N 481.169 3.978 30 40 JHEB CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@H]3C=CC[C@H](C)C1=O 958317950 XNIXILZHFOBLTQ-HIBCWOCNSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 4788048 CFDURMWOGXLHBU-XFEAKLGESA-N 490.512 3.951 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccnc2)cc1 9281472 ZCHGMAVDHQDKNZ-LJQANCHMSA-N 491.525 3.981 30 40 JHEB CC(C)Cc1ccc([C@H](C)NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 12757574 YJMQZERHVHEVEK-IBGZPJMESA-N 454.596 3.534 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 15924932 RAZSEGIFXYCEOW-MZNJEOGPSA-N 473.529 3.884 30 40 JHEB COc1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198161 POPVTOPPMIQJPU-SHACYNPGSA-N 492.532 3.737 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O 20625199 ZPTFREKWDVYJID-ZMOGYAJESA-N 466.534 3.604 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316340 OOKHDCKTJHPMDU-PFXHXHRVSA-N 464.996 3.583 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 102729024 GCEYVBTYMGRVSK-MRJHHRETSA-N 480.473 3.644 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 408718987 DGKIZLILGHXFJS-YPHDTHBOSA-N 457.869 3.788 30 40 JHEB CCOC(=O)c1sc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 953158 FHDZROBMPONDTR-FQEVSTJZSA-N 487.537 3.951 30 40 JHEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)N2CCCCC2)cc1OC 2347167 WUAXYDQXPTXHIF-UHFFFAOYSA-N 465.570 3.765 30 40 JHEB N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1 3303611 WGRFLIZPLVZHBB-UHFFFAOYSA-N 463.515 3.591 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC 4766690 KDURLVCWLAKEBY-RUGFAHKUSA-N 483.561 3.803 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1 4787279 IGVFMMYSNNMKMI-OHOZJJFFSA-N 491.540 3.627 30 40 JHEB CCOC(=O)C(=N/Nc1ccccc1)/N=c1/n(-c2ccccc2)nc(C(=O)OCC)n1-c1ccccc1 8386495 UPGHRTLFELNYMF-JAWDDBLISA-N 498.543 3.729 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 8857656 KMYHQOJJUKVBNW-JOCHJYFZSA-N 468.575 3.614 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9557494 WUHMWYPTZKHWBI-CLYVBNDRSA-N 476.504 3.578 30 40 JHEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCOCC1 12533061 QPWPMNYVIXBFOM-UHFFFAOYSA-N 450.564 3.661 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC 20190897 JSMSICUBZAPARJ-ONTRVFCTSA-N 473.591 3.605 30 40 JHEB CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1 33647392 REUMSVOFDWVHOV-BHGWPJFGSA-N 452.939 3.713 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC 35087364 JPBKBUYEWHMOOJ-HNKPZJSLSA-N 485.577 3.668 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)s1 102598716 OPSBYEDMBVNANY-CUJAVGSNSA-N 451.479 3.935 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102881585 QHHQKNYXFBRONA-UYTDBDHRSA-N 483.458 3.674 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(C(=O)O)cc1 409349334 PWWDOIXBKWUNIS-UHFFFAOYSA-N 479.876 3.924 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccsc1)C2=O 524729515 WLSUPAILDAYICY-HIBRMCEJSA-N 473.934 3.899 30 40 JHEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1 9042310 VQKRTROYSRLUDG-NHFXJNLRSA-N 457.596 3.922 30 40 JHEB CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 9355005 NWAXOISEKMMJRR-UHFFFAOYSA-N 489.391 3.750 30 40 JHEB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)ccc1OCC#N 9539989 UHQNJCKHUWBZKA-JCOOBLOPSA-N 452.507 3.634 30 40 JHEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)cc1 13423914 FNLHNCNOAIVNTF-BWORXHKJSA-N 495.342 3.890 30 40 JHEB CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S1)c1ccccc1 13423973 NPYNPUAUHNZYJS-KQAYJTRBSA-N 452.536 3.896 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC 18198250 SOVFBTIZRNXPSW-VOIUYBSRSA-N 475.549 3.786 30 40 JHEB N#CCN(S(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 19593661 SOEXIENKBXWIKR-UHFFFAOYSA-N 465.350 3.505 30 40 JHEB CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)s1)C1CC1 24510397 XKMRAQVRZXXMAM-INIZCTEOSA-N 488.639 3.643 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32507477 WIMPHEUVLNNDHJ-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101249207 PLRXHJNRIGJJLF-FBLLAGFSSA-N 485.496 3.635 30 40 JHEB COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C 409264166 PLEHPLHTLBGAEB-UKWGHVSLSA-N 454.264 3.742 30 40 JHEB CS(=O)(=O)N1CCc2cc(C3=CSC(=C4C=CC(=NC(=O)c5ccco5)C=C4)N3)ccc21 8745529 UQXIPSSNQKLNEG-UHFFFAOYSA-N 465.556 3.856 30 40 JHEB COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OCc1ccccc1Cl 9580775 LIHVBRVYUUXRCU-WYMPLXKRSA-N 490.925 3.929 30 40 JHEB COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)[C@@H](c3ccco3)C2)cc1 9662670 WDXDKSFRJJUKND-JOCHJYFZSA-N 486.484 3.675 30 40 JHEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 10404896 YLZKTRPVDGOKGN-INIZCTEOSA-N 466.563 3.880 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 13127636 SDYQMSMUAJSFDW-OAQYLSRUSA-N 462.458 3.870 30 40 JHEB COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1 13563033 SILJLHZKPSQKRA-KEBDBYFISA-N 487.261 3.816 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OC)cc1 16741842 OOPUEVSLSXMVMP-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB N#CCCN(C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1 23844906 CPFYTODEAHYCOT-UHFFFAOYSA-N 478.446 3.946 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)S[C@H]2CCCC[C@@H]12 27299967 TUEHJUUICMTBPH-CTNGQTDRSA-O 466.627 3.894 30 40 JHEB O=[N+]([O-])c1ccc(O)c(/C=N\Nc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)c3ccccc23)c1 104079300 HUPSBNQMFPIADK-QEUMEHMPSA-N 488.420 3.749 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1C#N 408571056 NCOQQHMHGFYYCJ-MRUCXIIBSA-N 454.486 3.705 30 40 JHEB C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I 409245322 QVPQYIAREUPYSW-LDADJPATSA-N 472.282 3.705 30 40 JHEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1 1273252 PWHMTFPNELIFPF-VULFUBBASA-N 457.515 3.896 30 40 JHEB CCOC(=O)c1sc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)c(C#N)c1C 3044934 RJJAULPXOGPDHL-UHFFFAOYSA-N 480.414 3.875 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 8772422 ZGJPYGXCWDZFMT-WEVVVXLNSA-N 497.038 3.659 30 40 JHEB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 9882448 AEQWBENHUMPHCN-UHFFFAOYSA-N 477.550 3.723 30 40 JHEB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1 12667541 CBAAUUXIGOAHKL-HOTGVXAUSA-N 455.536 3.584 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccnc3ccccc23)cc1OC 18200704 WAIARDIUGLWXIX-OYLFLEFRSA-N 468.517 3.841 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 19972575 IDVALCMXQRUHQV-XMMPIXPASA-N 482.577 3.941 30 40 JHEB COc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)[C@H](c3ccco3)C2)cc1 22798992 BIOGAYKFROJQTH-SANMLTNESA-N 483.572 3.655 30 40 JHEB C=CCn1c(COc2ccc(C(N)=O)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 32611773 GFIXXHFIXHJLAI-UHFFFAOYSA-N 457.943 3.526 30 40 JHEB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCCCN4)cc3)cc2C1=O 35294205 BERGTXJVRUUIQD-UHFFFAOYSA-N 496.589 3.586 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101307348 BDEWBGHUIKSODB-ZRFXMRQPSA-N 457.017 3.920 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC 102530795 JNIRIZSBNCVNHM-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB CN1CCC/C1=N\S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 102787053 KICBOVXRHAUFKM-HEHNFIMWSA-N 462.380 3.607 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/C[C@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1 226457697 STWHQTXQXTWHIW-FQHVEUEUSA-N 470.595 3.982 30 40 JHEB C#CCOc1c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC 408810276 KFZYCTHCPQGLCL-WOJGMQOQSA-N 483.318 3.753 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409332562 QHVPWIGTYLTXGF-PDGQHHTCSA-N 458.948 3.907 30 40 JHEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4oc(=O)ccc4c3)C(=O)[C@@]12C 604404255 MFVAQSPRGTWKBB-LKCKWYFFSA-N 487.464 3.787 30 40 JHEB biogenic COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1OC 2375029 OSFHGGBKMGMPAL-FQEVSTJZSA-N 473.577 3.993 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9185013 LHXDGNHLSIVWBE-ZHHPLPSFSA-N 470.541 3.997 30 40 JHEB O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 9410932 LJEADAYZJIPPOT-MNZRUBLXSA-N 456.467 3.500 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1 9508918 VJLPDOGOEWGNFI-SNVBAGLBSA-N 453.640 3.991 30 40 JHEB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 9599551 XRCJVLMHDXTBDM-MRXNPFEDSA-N 459.593 3.550 30 40 JHEB COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)c1 12273848 YOVBKLUIZCQNKL-LPJLMIKISA-N 481.577 3.666 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1 13451948 XWFGENJSSFEWOP-JOCHJYFZSA-N 454.954 3.949 30 40 JHEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740960 TVOVMRJHMUWHRA-PLLDIXDOSA-N 460.421 3.736 30 40 JHEB C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCCSCc1ccccc1C#N 32736780 LQJZZMHPJYXWBJ-ZDUSSCGKSA-N 472.419 3.581 30 40 JHEB Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101308162 NOTRTNWWMOPEEL-QQJAMCSZSA-N 475.979 3.956 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102862715 ABMFIEXVKIWYSV-AYWGPLOBSA-N 461.518 3.802 30 40 JHEB CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC 408847506 NJWPSEXGOGKNOG-XNSDCXBGSA-N 457.346 3.623 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409135182 XLZNIBPVIKNQOI-UHFFFAOYSA-N 467.522 3.576 30 40 JHEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(I)c1OC 409379066 UZTXFDWYGLMYJF-JMIUGGIZSA-N 454.264 3.606 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 2189757 HMRWDRMMKZWHIW-RNHBDSLOSA-N 478.545 3.502 30 40 JHEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)c([N+](=O)[O-])c1 9441329 MZVMSVUAZHIMHS-AQCRCWNCSA-N 484.534 3.743 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11851651 WWUOGEQGZRGGLG-BJUXRVGASA-N 481.958 3.683 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(OCC)cc1 13506288 VNDWGLUIFCZTHM-QHCPKHFHSA-N 469.607 3.691 30 40 JHEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)N(C)C 16407620 NZXVMNQBNMTMQU-FNORWQNLSA-N 476.323 3.940 30 40 JHEB COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1 18201123 PNOUELMHUCTTNZ-NRFANRHFSA-N 479.492 3.816 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20227522 VKFMMGDBXNDRIP-NRFANRHFSA-N 458.942 3.887 30 40 JHEB CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)c2ccc(C3SCCCS3)cc2)cc1 40129831 YYFCUCMTLRNFPF-UHFFFAOYSA-N 450.607 3.885 30 40 JHEB O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102493020 NXCXBKANBUNLKU-IBOXJLQUSA-N 452.404 3.586 30 40 JHEB O=C(C[C@H]1S/C(=N\N=C2\CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 102886999 RSJXAQBGWJZTAC-VAYDFKCMSA-N 477.955 3.532 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 102897435 QUGSBQMVROOXFP-AYWGPLOBSA-N 469.534 3.949 30 40 JHEB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(Cl)c1 222843027 MCEFSCGWBLXTHG-UHFFFAOYSA-N 461.971 3.991 30 40 JHEB CC(C)COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1Br 408600170 ABWHXLCRDVPMKO-RMORIDSASA-N 452.328 3.696 30 40 JHEB CCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1 408723027 KTLNXOCJIQOJTH-MSSGHMPVSA-N 451.478 3.613 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c([N+](=O)[O-])cc1O 409333618 KQTYHHDDTONYSO-ZMOGYAJESA-N 482.476 3.813 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC#N 1531291321 KFVYUNHMTUCPEH-FSJBWODESA-N 470.283 3.804 30 40 JHEB COCCn1cc(C(=O)c2ccccc2OC(=O)c2cccc(C(F)(F)F)c2)cc(C#N)c1=O 2659939 NZKFRYFSYKWZIR-UHFFFAOYSA-N 470.403 3.835 30 40 JHEB S=C(NCc1ccccc1)N/N=C/c1cccc(/C=N/NC(=S)NCc2ccccc2)c1 3229135 OAHBWQQPKXDOGF-XUIWWLCJSA-N 460.632 3.683 30 40 JHEB CCOC(=O)[C@@](NN/C(=N/c1ccc(C)cc1)C(F)(F)F)(NC(=O)c1ccccc1)C(F)(F)F 8951261 JXSNREOOIVBYKH-IBGZPJMESA-N 490.404 3.933 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9223171 IBRPNIYAJDGKAL-HXUWFJFHSA-N 463.515 3.963 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9241303 BWOYZKJDBGGQOD-SBXHHDGASA-N 480.561 3.642 30 40 JHEB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1 9582946 MMJZQODYJBSZTJ-VWLOTQADSA-N 485.606 3.893 30 40 JHEB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1 9907904 BSJVDVMYQTXNQD-UHFFFAOYSA-N 486.503 3.699 30 40 JHEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1Br)C2=O 20503858 SVOMENJQLNHGMR-MOSHPQCFSA-N 462.340 3.866 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1 33516744 QNDTZLBOTSNVMK-UHFFFAOYSA-N 453.543 3.615 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(C)c1 33537760 ZSKRFKSDDXJREN-UHFFFAOYSA-N 467.570 3.923 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O 102717305 MSRJQCHRKMHWMB-NXLSWJSLSA-N 482.577 3.727 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 102897550 PSAHYWJCNINIOY-ZHHPLPSFSA-N 469.534 3.894 30 40 JHEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3)cc2)CC1 222629238 BIZURMULMBFHEL-UHFFFAOYSA-N 453.564 3.870 30 40 JHEB COc1ccc(C2=NN(C(=O)[C@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 408563210 JKDHRTZXEPWJMD-AEFFLSMTSA-N 494.363 3.887 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC 408774580 MKTAVEYVHJRKFH-NTEUORMPSA-N 472.881 3.597 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 409146574 URVNWEYWXGZMIJ-UHFFFAOYSA-N 463.559 3.745 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N 409300016 WPLIMLOSTXVFPO-UHFFFAOYSA-N 454.328 3.572 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc([N+](=O)[O-])ccc3O)C[C@@H]1C)C2=O 888089806 IWWFJTXLPLIXEH-MGUXCZDKSA-N 474.853 3.890 30 40 JHEB COC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385232 TUEPEVGEJRQNJY-TXMABLNQSA-N 487.512 3.903 30 40 JHEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1 9492022 VIALZBWADDVHJH-UHFFFAOYSA-N 463.515 3.624 30 40 JHEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCc1nc2ccccc2c(=O)n1CC#N 14095319 MUTBJMPNQJMINC-VAWYXSNFSA-N 457.465 3.618 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 19827621 VSDVYHFDWQRUDM-LJQANCHMSA-N 450.329 3.997 30 40 JHEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255559 XUXCYCRFRCSPLW-OAQYLSRUSA-N 480.590 3.661 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1 32504991 MMNJTPKEJQNKER-UGJKGHESSA-N 479.421 3.602 30 40 JHEB CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O 100098802 TTZOUFIAUVCNIC-KMQUJCGJSA-N 458.540 3.946 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 101318145 KIHFAHAYNDLOSQ-YMYHBSLRSA-N 464.996 3.637 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1OC 102932603 ORZBYUZTVSGAPP-JBCNATCCSA-N 458.942 3.731 30 40 JHEB C[C@H]1CN(C(=O)c2ccc(Br)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083705 JYLQWXDXCDKVGH-OMEIHDDLSA-N 482.425 3.965 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)OC(C)C)c(OC)c3)S2)cc1 408600702 DZUWIBCDCCYTSB-UDWIEESQSA-N 456.520 3.926 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCC 408728720 RYLVCGFNBLILNX-ITJWEKLESA-N 459.340 3.778 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2sc(C)c(C)c2c1=O 2378144 XFQCBZMWDAEPEA-UHFFFAOYSA-N 472.592 3.959 30 40 JHEB C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21 20572756 ABRCIZNUNFFRMD-RTOPAQNCSA-N 474.007 3.619 30 40 JHEB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N 40040014 SHKZBJRDHYNONC-GFCCVEGCSA-N 452.319 3.528 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1 83319134 USLNGHIZGCHFQQ-JXFKEZNVSA-N 484.361 3.567 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc([N+](=O)[O-])c1O 96793111 WTVXIJJHMBNUMZ-NMSSZPRHSA-N 473.507 3.958 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301462 BESXMKPBRCJEPO-BEXULBFXSA-N 471.648 3.685 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C)cc1 102512615 HGZFQAGWVOIOGD-COUQNMRISA-N 481.593 3.880 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C 102882228 ILFPBAPLQMQJSW-BUANBSPESA-N 489.528 3.834 30 40 JHEB Cc1cccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)c1 113561863 KRVQTSUVQIIVPT-YHEXHBFFSA-N 480.611 3.873 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCCOC(C)C 169948405 WBRXTQCLJBVIOL-NRFANRHFSA-N 454.479 3.997 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc2c(c1)OCO2 4767586 GMJARVMPYSEEPE-PKAUSPCKSA-N 489.524 3.772 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 8896702 FHZJHYXSMMLOSK-NRFANRHFSA-N 483.634 3.968 30 40 JHEB C=CCSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1 11022708 YBEBVRIKJOVAFT-UHFFFAOYSA-N 456.593 3.542 30 40 JHEB O[C@H](CO/N=C(/c1ccncc1)c1ccc(Br)cc1)CN1CCN(c2ccccc2)CC1 16489065 JZSZHNXJTLRVBK-HELSZXIZSA-N 495.421 3.796 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cccc(OC)c1OC 20310567 BOMBWJAMOZBYPQ-JOCHJYFZSA-N 468.550 3.638 30 40 JHEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccccc1 25247739 MAGMPPUPQIREPD-AQTDBHCXSA-N 470.570 3.508 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(O)c(OC)c1 102928541 AZRGBBORNQMMHE-NEMSTITPSA-N 494.588 3.878 30 40 JHEB C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1cc(Br)ccc1O 408542499 JHQROYNABPBUMY-UHFFFAOYSA-N 471.336 3.945 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 408702802 RBLXDEMBHSSRBD-HXUWFJFHSA-N 469.450 3.896 30 40 JHEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 3374216 NLKJHRAKFMMSCF-NRFANRHFSA-N 489.395 3.947 30 40 JHEB C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)cs1 9284005 PDXRHYKIYCUCHH-UHFFFAOYSA-N 459.446 3.581 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)cc1 11913766 CEKXSUNKOOOTMI-RBBKRZOGSA-N 453.560 3.884 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 20133966 ZMGVEUGMYZLLPE-GOSISDBHSA-N 458.540 3.588 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 20149970 UCRWNYSNMOJXQY-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1 20228834 OAUYPBXARGHZLS-LJQANCHMSA-N 459.340 3.598 30 40 JHEB C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C12CC3CC(CC(C3)C1)C2 25463585 WWERMVRWSPLMPD-UHFFFAOYSA-N 471.609 3.926 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32639238 YGWRTQYCTHSODQ-ZWTLYLSISA-N 471.387 3.674 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101072292 IWYAFGIEGIPRFC-LFVOPCPISA-N 491.407 3.655 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1 101287765 ZFGOFEDDGBOKPZ-MRJHHRETSA-N 485.378 3.997 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 102681879 XNQFYEOFVCUMCJ-UHABRVIFSA-N 463.515 3.805 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 103914875 KGIHTLRBHXGEIX-AYWGPLOBSA-N 460.486 3.735 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O 409053040 WOLIHOAEJFGILP-AQTBWJFISA-N 451.500 3.643 30 40 JHEB Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2c(cnn2-c2ccccc2)c1=O 3398864 CBEHIVWZBJIINK-LQKURTRISA-N 464.533 3.559 30 40 JHEB Oc1c(Cl)cc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 9310296 GHTGUSDPUBLDJV-SRZZPIQSSA-N 466.771 3.640 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32505898 LLKUXVODMSYEBZ-AFNQKOGSSA-N 495.022 3.510 30 40 JHEB C[C@H]1CC[C@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@H]2O[C@]2(C)CC[C@H]13 104038530 WVGDXNVLHFQIGG-NCOAJZNBSA-N 450.623 3.843 30 40 JHEB C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC 408569737 XNRNIGTUXKWXOF-BPAHWYKVSA-N 488.338 3.591 30 40 JHEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1OCC#N 408985024 KLUPIHREDNSJHU-GOSISDBHSA-N 471.311 3.627 30 40 JHEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409407011 SCQGWSLJFNERIY-MRXNPFEDSA-N 472.457 3.794 30 40 JHEB COCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N/c1ccc(OC)cc1 8722256 MHTHBKNDHIYDCZ-OPCKZTLVSA-N 458.536 3.971 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F 9328908 NCNJVAOHIMZGQG-GJZGRUSLSA-N 497.552 3.942 30 40 JHEB C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1/N=C/c1cccs1 9540270 PBHHDROLQCJXLK-PUGSTJJYSA-N 473.536 3.514 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556945 WZKMZULDVNCVRR-DWXRJYCRSA-N 478.932 3.784 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556969 NYYUSSQQJNKMNI-UZTOHYMASA-N 460.530 3.663 30 40 JHEB N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1 9870824 ZYEUTFKORUISGT-UHFFFAOYSA-N 463.515 3.624 30 40 JHEB CCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nc2cc(S(N)(=O)=O)ccc21 12603899 MFNYLFWNHZVRER-CIAFOILYSA-N 470.620 3.676 30 40 JHEB C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 12694398 ZMFNUVMTYGVLKQ-UHFFFAOYSA-N 497.038 3.948 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCN(C/C(O)=N/c2cccc(Br)c2)CC1 32777899 DKOPSQSQTBCVDD-UHFFFAOYSA-N 456.300 3.979 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 102930882 HFGVQKZZRFVEQH-MOBKVPTQSA-N 488.968 3.739 30 40 JHEB Oc1c(I)cc(I)cc1/C=N\N=C\c1ccco1 104098805 OSPLYYWMKLKNQD-NFKAIRTRSA-N 466.016 3.647 30 40 JHEB O=C(OCC(Cl)(Cl)Cl)N1[C@@H]2C=C[C@H]([C@H]3O[C@H]32)N1C(=O)OCC(Cl)(Cl)Cl 104202566 RYAVNJPNDGDUFL-XUTVFYLZSA-N 474.939 3.607 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1CC 107569728 NTHQSIREYYFNMM-UHFFFAOYSA-N 479.606 3.738 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)c1C 9334215 MQTLNRHMXFGASF-COUQNMRISA-N 497.592 3.580 30 40 JHEB CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)ccc1OC 12412952 AJYKHPDOGBUQEZ-PONJGIIJSA-N 455.532 3.559 30 40 JHEB C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1C1CCCCC1 12980390 DCZKGSLUQBZANH-UHFFFAOYSA-N 461.676 3.755 30 40 JHEB Cc1cc(C)cc(OCC(=O)N2C[C@@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)c1 13039488 JXCUYSZVYACHMN-DUPNKOKHSA-N 461.609 3.584 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1 15934785 WRZXBIKAFQCUNV-OSPHWJPCSA-N 473.529 3.884 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2CC)cc1 16754806 YEWXGUODASZSHG-RSTPCFTMSA-N 459.593 3.595 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 102535216 MOHRPBQYKXBRSS-AYWGPLOBSA-N 461.518 3.721 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 102864631 KKKNENQTXIPZJP-LFVOPCPISA-N 460.324 3.916 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102890757 LAZMARZJGWMOFU-AYWGPLOBSA-N 499.560 3.958 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21 103010968 WGJAWYUVNXYFHY-IOPXMQOCSA-N 451.526 3.755 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc(OC)c1OC 6244704 XYTWMXBZFULAMJ-CVKSISIWSA-N 493.568 3.540 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 9244266 OZGHOPIMSNBNAW-XMMPIXPASA-N 482.577 3.879 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(C[C@@H]2CCCO2)c1C 9665216 SCZLTDMGCKRDPI-IBGZPJMESA-N 477.594 3.875 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20190626 LBYIMTCVYKHFHC-YHJVDBJQSA-N 488.562 3.504 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20264390 PXEPHGDFNOZJRL-JOCHJYFZSA-N 470.591 3.838 30 40 JHEB C=CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100972758 JYUUHVNVHLBYRX-RJCBAWPRSA-N 451.367 3.997 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101310346 GIYIVKFUKDKPBD-ORQAUUSJSA-N 488.631 3.718 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@@H]34)[C@@H]21 253618449 SMULILOLKTXITO-YKONFBPISA-N 474.007 3.743 30 40 JHEB COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1O 408748263 AZDHCTZZCIKXMJ-OQLLNIDSSA-N 452.273 3.897 30 40 JHEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)OC 409127129 GXQHYZKIFIJYLC-WQRHYEAKSA-N 474.922 3.691 30 40 JHEB CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C(=O)N1C(C)C 409199227 AEAAJNOWIBYHRA-JUDSMDKYSA-N 488.347 3.844 30 40 JHEB COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406521 QZDJXGMNPBFOPE-UHFFFAOYSA-N 456.502 3.564 30 40 JHEB O=C(O)c1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)c1 409407076 SKAWBCFTJYDSHI-SNHGZMDHSA-N 495.329 3.867 30 40 JHEB Cc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)o1 6281079 KBDZBHANSTWAJC-QGMBQPNBSA-N 461.223 3.708 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC=C)cc2)cc1 9233081 QOFSWZPJTLQCHW-NXLSWJSLSA-N 462.546 3.800 30 40 JHEB O=C(COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 12880972 BTSASRKQLVLTGA-DZCITIIWSA-N 472.453 3.568 30 40 JHEB biogenic C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(=S)s1 12971332 NECPIOJVRUZWEC-UHFFFAOYSA-N 477.102 3.960 30 40 JHEB C[C@H]1CN(c2oc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@H](C)O1 13776159 YPVFASATRXVERZ-AXLWBGBUSA-N 454.577 3.604 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O 13807428 RFEXXKFFKLUVTR-OCKRQKCASA-N 495.604 3.678 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 13843671 OOCLIWRJCKTXOK-GOTYSUTNSA-N 493.994 3.552 30 40 JHEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)cc(OC)c1OCC(=O)O 15012487 DYNWVEMNMYMQCS-BOPFTXTBSA-N 452.488 3.559 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl 16732465 IVHWLQUFVCNPQP-QFIPXVFZSA-N 470.953 3.649 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 36053457 JKBLWFSUMNMWEU-PTUXOGIPSA-N 461.514 3.629 30 40 JHEB C=CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191556 DXBMLCDGYIUFPF-UHFFFAOYSA-N 497.602 3.796 30 40 JHEB COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccccc1 408724093 FCVYQSHWQIJWGP-OVVQPSECSA-N 487.564 3.746 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O 409054888 HBMPUXZDOIFNIH-PDGQHHTCSA-N 469.515 3.579 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1 6445671 WOPJQDIOYHFBCY-MRJHHRETSA-N 458.917 3.623 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)oc12 8827238 LVVJYXKFUYIHLM-HSZRJFAPSA-N 494.519 3.881 30 40 JHEB O=C(N[C@]1(C(F)(F)F)N=C(O)N(CCc2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1 9209426 YAZJULIUACKOAV-SFHVURJKSA-N 477.336 3.832 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1csc(-c2ccc(OC)cc2)n1 9683653 VVZNUNBSOJMUKH-UHFFFAOYSA-N 457.533 3.797 30 40 JHEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1 12776868 VHTWMVPRQROOCU-HXUWFJFHSA-N 484.647 3.808 30 40 JHEB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 14244166 LXCQUGQXHRNMTI-NDEPHWFRSA-N 468.601 3.739 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)c(OCC)c2)cc1 16732891 MYXDXYSQCUVFQP-XXBNENTESA-N 467.518 3.947 30 40 JHEB COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccccc3)c2C#N)cc(OC)c1OC 19890061 PQPOINAZQVQTRQ-UHFFFAOYSA-N 475.530 3.831 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 19928928 XVCZEPDCZZABOV-DEOSSOPVSA-N 480.561 3.717 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 20064450 XRLNQGFBONWYRI-NRFANRHFSA-N 458.917 3.780 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccccc1 102724986 GKVYSFYOPXQPBC-NHFXJNLRSA-N 461.345 3.747 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 102882718 WQAMNLOEXFZXOB-AYWGPLOBSA-N 484.980 3.883 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102890759 LAZMARZJGWMOFU-ZHHPLPSFSA-N 499.560 3.958 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1 408762562 PGXVMTCAZPIFPQ-ZVHZXABRSA-N 457.939 3.978 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC 409069105 VAHURWSBRVRFTD-RCCKNPSSSA-N 460.486 3.501 30 40 JHEB Oc1c(I)cc(I)cc1/C=N/N=C/c1ccco1 8637387 OSPLYYWMKLKNQD-MBGCCUORSA-N 466.016 3.647 30 40 JHEB C=CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OCC 8695533 QXLLNZWKRYGBLV-NLRVBDNBSA-N 475.553 3.861 30 40 JHEB COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1OCc1ccc(Cl)cc1Cl 8722311 ANRNEZGUMWEGHJ-DVJAICMQSA-N 482.345 3.977 30 40 JHEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)ccc21 9167155 YQKMXMZYMCDJQL-UHFFFAOYSA-N 457.552 3.692 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9233738 ARBIASFGMWTFBA-NXLSWJSLSA-N 480.536 3.535 30 40 JHEB COc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@]23C(=O)Nc2ccccc23)cc1 9409567 ICKJCDGAPQAZLY-GJZUVCINSA-N 453.454 3.679 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 9459612 IICPMEWJQNRDTD-XMMPIXPASA-N 473.529 3.885 30 40 JHEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 20193155 ZLDKCANNBGEQNJ-NRFANRHFSA-N 456.926 3.641 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc([N+](=O)[O-])c1 20219774 JUUKEWXMJNWKSH-HSZRJFAPSA-N 491.548 3.861 30 40 JHEB COc1ccc(/C=N/n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1 28114211 XXUMYKHBQONWLG-SRZZPIQSSA-N 460.357 3.971 30 40 JHEB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)c(C)n1-c1ccc2c(c1)OCCO2 28281998 JCOYXAHSXCEWQH-UHFFFAOYSA-N 494.573 3.588 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1 100593385 TUJCJIQCHQXFJV-CRICUBBOSA-N 479.529 3.953 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1OC 102733488 ZMOQVQUJQMZERD-JBCNATCCSA-N 450.447 3.635 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](c3ccco3)N(C)C)C[C@H]1C)C2=O 604404323 CCUWUTJVBCPCHU-NYWJGDLRSA-N 474.941 3.649 30 40 JHEB biogenic N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 9127562 CYUFGCNPWDZIOQ-UHFFFAOYSA-N 456.793 3.912 30 40 JHEB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C#N)oc4ccccc34)nnc12 9635405 QQBYUXNOTFTHKD-UHFFFAOYSA-N 458.503 3.803 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl 16732468 MOJLGXBQENYIDN-HSZRJFAPSA-N 484.980 3.958 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20289801 CYKHLDPHUKZJDO-VWLOTQADSA-N 492.572 3.943 30 40 JHEB CCCOc1c(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1OCC 21345398 YQIBHGWHYLOFRX-WYMPLXKRSA-N 482.354 3.848 30 40 JHEB Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 22920960 AIEMQNVMKHMVEJ-HHHXNRCGSA-N 474.630 3.704 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 33834408 SCCHKZZHAYOHRT-RWEYRTKBSA-N 456.495 3.550 30 40 JHEB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 35361579 OGIHIJCWVBFJHA-SANMLTNESA-N 488.613 3.861 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 36053461 UEEFPPJAORYZBD-HUVFLSCGSA-N 491.540 3.638 30 40 JHEB C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cccc3nsnc23)c1 55392760 BGWHAGVKLADAJU-UHFFFAOYSA-O 450.529 3.530 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 102009041 DHWPOWONYQDRSR-RBQRDFNRSA-N 454.567 3.709 30 40 JHEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102493030 NXCXBKANBUNLKU-UYTDBDHRSA-N 452.404 3.586 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102531837 BCHLMQOXOJYPOI-NXLSWJSLSA-N 491.544 3.811 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 102550190 NITWEDCRJWEREE-ZHHPLPSFSA-N 468.525 3.751 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1OCC 409212775 QKHLUWVAKDATJX-DEDYPNTBSA-N 467.497 3.883 30 40 JHEB CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 2265065 FJZXETOKIDFGFI-HWDKICEFSA-N 476.537 3.603 30 40 JHEB CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OC)cc1 12647959 KPLHDXBOZALUOC-QFIPXVFZSA-N 457.530 3.651 30 40 JHEB COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)N(C)C 13137332 VOIGSNBCSXIKFJ-GQCTYLIASA-N 462.296 3.550 30 40 JHEB C=CCNc1nc(SCC(=O)NC(=O)NC)nc2nnc(-c3ccccc3)c(-c3ccccc3)c12 19897632 LQCXFQLNMVEDLV-UHFFFAOYSA-N 485.573 3.899 30 40 JHEB C=CCSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5 20029577 NHELUUBIWBNWSV-UHFFFAOYSA-N 468.608 3.853 30 40 JHEB Cc1nc(SCC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c(C#N)c(C)c1C 24715684 FXUSFICLUCRAAP-UHFFFAOYSA-N 450.545 3.937 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl 100231477 IIFVFNBDUIKLQB-SIIPBGGBSA-N 450.878 3.774 30 40 JHEB CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 100771375 IZXJDWLNVCIZQW-GRAKNVEOSA-N 475.609 3.753 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCOC)ccc1O 102490283 YWFULPXNCABRPT-HOGKFDNTSA-N 455.507 3.566 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 106763630 CKCNDBPFCPHXLW-ATVHPVEESA-N 493.379 3.519 30 40 JHEB CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(Br)cc12 2483488 MGSFSLMRHVOZNK-QHCPKHFHSA-N 489.366 3.826 30 40 JHEB C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N1CCc2ccccc21 9303140 BOQNQQFCLVOXRH-UHFFFAOYSA-N 461.591 3.944 30 40 JHEB CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(C(=O)OCC)cc2)S1 9763627 QHGDAZQRUIZIAP-ZJJRIXMCSA-N 499.589 3.538 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c2ccccc21 9926771 UIQRFJMWNHAICI-HPGBDJQBSA-N 490.531 3.985 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccncc1 16138505 DXSCFVZWDVGJGK-UHFFFAOYSA-N 477.331 3.862 30 40 JHEB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 67898904 UVPNICDCFFGMHS-UMVLYUFGSA-N 495.664 3.753 30 40 JHEB biogenic,in-vitro CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC 102559624 KULNVWVBYVBWKQ-JEWAVWJGSA-N 471.550 3.659 30 40 JHEB C#CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC 149956502 MSFSHPTYMBXFKS-PDGQHHTCSA-N 455.333 3.630 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)NC1=S 408902273 GRXYMRUZDDDFFH-GZTJUZNOSA-N 487.375 3.849 30 40 JHEB C#CCOc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 409064065 BJZOCOMVCIHWCA-DJKKODMXSA-N 454.078 3.973 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1 409356688 NLQRBILAPXRJLQ-UHFFFAOYSA-N 479.876 3.924 30 40 JHEB O=C(O)c1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1 409403484 IECCVNHAXVBCKL-IDPBPBMLSA-N 495.329 3.867 30 40 JHEB O=C(O)c1cccc(N/N=C/c2cc(Br)cc(I)c2O)c1 8453988 WTFIHIJPXZEURA-REZTVBANSA-N 461.053 3.904 30 40 JHEB COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1 9058695 FVTFSEDTXPQTHO-UTWPHBJQSA-N 489.480 3.641 30 40 JHEB biogenic CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC 9469994 FRPOIPKRZBARNJ-DEOSSOPVSA-N 497.544 3.870 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 9633447 YZOOTBAJADYREK-UHFFFAOYSA-N 497.580 3.558 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)OCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)cc2C1=O 9767781 VNZYNIDKHOQXAC-UHFFFAOYSA-N 471.494 3.791 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1 13150266 BIVFPLDPSWNIAH-DVCONVQISA-N 463.968 3.544 30 40 JHEB COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CC(OC)OC)C1=O 18009882 HSRRJJSVZZWSSL-FNWSHLARSA-N 477.970 3.928 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1 20150042 UJHMJQUJTUWWDD-JOCHJYFZSA-N 450.491 3.590 30 40 JHEB C=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1[C@@H]1CCS(=O)(=O)C1 25208660 ZISWSWLJZMQBOK-CQSZACIVSA-N 450.973 3.967 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32502915 IRDDAOMLLKRWDB-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB C#CCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 96221101 BZSYOFRIFNMSGG-MRXNPFEDSA-N 486.432 3.735 30 40 JHEB biogenic O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 101307760 JSTCBTFRBBYEPK-FBILQTODSA-N 499.839 3.947 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC 102495538 YPJLFXJZYHBSQG-HOGKFDNTSA-N 453.491 3.771 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 102529052 BSFCPCCTQMISHP-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1C 102704474 FGLVIVAAHNUHQK-JBCNATCCSA-N 464.474 3.944 30 40 JHEB C[C@@H]1CN(C(=O)COc2ccccc2Cl)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 105083765 MWRMQODKWAIZRK-KHESLQRKSA-N 468.000 3.621 30 40 JHEB C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(Br)cc1 997880 BZFRACBMRYQUKL-UHFFFAOYSA-N 484.383 3.750 30 40 JHEB Cc1c(C(=O)OCC(C)C)sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c12 1787522 SFRYORBGWRVALY-UHFFFAOYSA-N 470.576 3.640 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br 2884034 GFDXCMPBCNHJHJ-GDNBJRDFSA-N 461.312 3.984 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 4326299 QBWPSXXVRKYFHE-QFIPXVFZSA-N 480.473 3.800 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)OC)c(OC)c3)C(=O)N2C)cc1 8438898 DFMCQAZMSYNUGS-BJYWAJGPSA-N 484.530 3.658 30 40 JHEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OC 9730828 WBNAEZJXCIXKGQ-FYJGNVAPSA-N 452.292 3.896 30 40 JHEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1OCC 9969654 IIYWIXAUGMWQJE-NFBKMPQASA-N 457.548 3.776 30 40 JHEB CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)C2=O)cc1 18140577 ZGFAQFMFMJMFKE-HXUWFJFHSA-N 469.526 3.897 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 20358166 NICLXVNWOAIHCJ-CJAUYULYSA-N 477.605 3.996 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)c1 102891157 QRYSFYRJTSMJBP-MRJHHRETSA-N 450.447 3.635 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O 103951017 RTOPESHUUMVKJR-SBXHHDGASA-N 482.577 3.727 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(CC)cc2)S1(=O)=O 224587549 OMKHTENDEUBZIK-UHFFFAOYSA-N 486.590 3.528 30 40 JHEB COc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 409070629 CZXPECIIZDRVJL-CAOOACKPSA-N 467.668 3.529 30 40 JHEB C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1 9065796 LPHKLNWUCJZICA-ZHALLVOQSA-N 457.534 3.764 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 9160186 RSWNYUXHZSPHPB-XMMPIXPASA-N 482.552 3.771 30 40 JHEB C=CCc1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NC)cc2OC)c(OC)c1 9678947 MYDKSRHEZFUPDC-AFUMVMLFSA-N 463.987 3.971 30 40 JHEB CCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c2ccccc2c1=O 13041798 IYUZGZCNZYXWHS-UHFFFAOYSA-N 495.605 3.700 30 40 JHEB CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20064614 LARYXHZGUCNYOU-QFIPXVFZSA-N 454.954 3.813 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20229284 KMGMIPKFEOTXLK-XMMPIXPASA-N 464.562 3.776 30 40 JHEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639322 HOHCHHSNQVDYCF-YUZSZTEXSA-N 465.822 3.750 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102883244 QAXJIITZAJTVER-YDJIHCHBSA-N 473.913 3.630 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102926922 MBMVEIFQNPHHKQ-RPUIFAKWSA-N 481.545 3.876 30 40 JHEB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1Cl 226067730 ZJAFMTKWCJVJOK-UHFFFAOYSA-N 461.971 3.943 30 40 JHEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 409070658 DKGFSNQLSWXCPI-DEDYPNTBSA-N 477.473 3.953 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 702692 AKKCHXHQMSANAZ-PGRDOPGGSA-N 455.482 3.990 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1 8416293 WBDABIIUOARSBV-VEXUSMLFSA-N 490.556 3.804 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cnn1-c1ccccc1 8818010 PFJGSMNYRLWEPW-OAQYLSRUSA-N 450.564 3.772 30 40 JHEB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n2)cc1 12879794 DGIIBAPLKTZGGG-SFHVURJKSA-N 450.568 3.980 30 40 JHEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)c(Br)c1O 13943191 LAZQFRRQYOVZEG-NASOFASHSA-N 450.152 3.848 30 40 JHEB COc1ccc2[nH]cc(CC/N=C(/c3ccc(Cl)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 16957044 RWDUUSFKLWHNKT-QLYXXIJNSA-N 466.925 3.528 30 40 JHEB C=CCc1ccccc1OC[C@@H](O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 24095230 OQYUILHXLRFETA-CUBQBAPOSA-N 456.542 3.845 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1 32506503 FLRCJNFRFKWRQO-DZNXQGIDSA-N 497.411 3.741 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 32774378 CYDKIQMURFCKHX-OAHLLOKOSA-N 467.526 3.648 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 34852427 ASZVMJSYURIZMD-AJQWGZMRSA-N 470.522 3.858 30 40 JHEB Cc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 40161598 KJQJMYNGGYKGIE-UHFFFAOYSA-N 455.582 3.941 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 100446434 HVKBSBDOTRTLKJ-MRJHHRETSA-N 450.447 3.635 30 40 JHEB CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc(C(=O)O)cc1 100937139 NNOADNZKNHOFGU-OZQNAZOOSA-N 491.319 3.845 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303022 VLBIFAXAGSONFK-DZNXQGIDSA-N 485.414 3.669 30 40 JHEB O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 101315598 LJEADAYZJIPPOT-CCPSXUOJSA-N 456.467 3.500 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1 102869743 UHSRXRPRSLZQOT-AYWGPLOBSA-N 495.532 3.520 30 40 JHEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102890297 GHXAUXGAEMVYEV-AYWGPLOBSA-N 472.453 3.988 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 139538246 NFCVADAXVPJJNL-MRXNPFEDSA-N 451.552 3.695 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409277795 CASVFGOWZKYYJZ-UHFFFAOYSA-N 496.115 3.980 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 8666639 BYDUPCPCXXJEEO-HSZRJFAPSA-N 475.442 3.937 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1 9067224 BTYCQOZSELRWQV-SBXHHDGASA-N 482.577 3.866 30 40 JHEB C=CCN1C(=O)[C@](O)(CC(=O)c2cc(Br)c(Br)o2)c2ccccc21 10059215 OWNOFOHSYBKJNQ-KRWDZBQOSA-N 455.102 3.798 30 40 JHEB CCOC(=O)Cc1csc(N/C(=N/S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)n1 13125427 CRLJJNOFFVNMSN-UHFFFAOYSA-N 465.503 3.775 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 16666451 PPMVFKABLCSUKC-JQBIEYAESA-N 477.995 3.852 30 40 JHEB COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2c1 18167025 DZWZOXBDNOAXTE-UHFFFAOYSA-N 451.324 3.840 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 19938440 BLOLFUQJRCQFNY-QFIPXVFZSA-N 480.517 3.599 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1 19938461 YGKWUCJOBXGWJE-MZNJEOGPSA-N 464.562 3.939 30 40 JHEB Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 22699855 XUFWASPEEPXOKM-UHFFFAOYSA-N 468.583 3.824 30 40 JHEB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 36447014 GHUNBPUTNNVRPB-RUZDIDTESA-N 474.586 3.553 30 40 JHEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1 38173113 PKCIVCICLRDWFO-KEBDBYFISA-N 454.244 3.638 30 40 JHEB CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O 68601939 KCSUIIYAATZNQV-CONSUNNSSA-N 474.550 3.618 30 40 JHEB COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 68713404 RYRZVQJLCJYBPE-LKXQCNMVSA-N 487.508 3.710 30 40 JHEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1 100214946 SUXXDTXZQVOFEY-LBVWADOBSA-N 480.283 3.929 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C 102716328 ZOAGPPGZLRNKPI-HVESIFNPSA-N 468.487 3.774 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc([N+](=O)[O-])cc1 409082024 LOWHKVPLUUMKSZ-XJRWLWQBSA-N 487.512 3.960 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C 409308153 WKLWLLWUTUMDFZ-UHFFFAOYSA-N 455.356 3.749 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)O 409309897 NSKPOGXKDMLTHV-ZDUSSCGKSA-N 488.338 3.854 30 40 JHEB COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(Br)c1 2235133 WRQOFKDSVVCZIC-BRJLIKDPSA-N 477.322 3.586 30 40 JHEB COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2 2405166 RHJZLSLEVACLJK-JOCHJYFZSA-N 452.473 3.868 30 40 JHEB C=CCn1c(SCc2ccc(C)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 8899535 DIEQWLWAUGWMKW-UHFFFAOYSA-N 470.620 3.753 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1 8926683 SKSUAJXTEQQENE-VWLOTQADSA-N 494.563 4.000 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1C 9356575 QTTQRDNNKBEYCC-AATFJMSOSA-N 496.548 3.566 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9357411 OHANEKXOSBAUPZ-GOBYDPEUSA-N 464.562 3.782 30 40 JHEB Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C[C@H]1COc2ccccc2O1 9647224 BNQYTZUOWNNNAC-NRFANRHFSA-N 487.512 3.837 30 40 JHEB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)oc2ccc(Br)cc12 10451549 TVBYNCXQRQTUTK-UHFFFAOYSA-N 488.363 3.522 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)c1 20309066 BYIDFSFKIYRMDP-NRFANRHFSA-N 458.942 3.974 30 40 JHEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1 20328451 RKTWEUULCFYWBO-CJLVFECKSA-N 477.546 3.675 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32503878 LHJROTQCNYRLTC-QHJFLYIHSA-N 455.388 3.838 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1 35898346 RSMDGKHZUFIEGY-XDCJIHQESA-N 471.550 3.660 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101301400 YWDSHRYHEKFNSY-BEXULBFXSA-N 471.648 3.767 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C 102799974 IVHKMKZELOSETG-WOOAAIBNSA-N 493.541 3.967 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102868310 QGFSAFNOPSEDQI-IUKMQXEJSA-N 499.519 3.909 30 40 JHEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 108241260 MWUXAHGNKXHEAP-UHFFFAOYSA-N 495.605 3.575 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 137582186 YXKPYDKWPRTDEF-INEOQGJTSA-N 471.550 3.659 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(F)cc1 408902707 QFZHLONESJGWON-DEDYPNTBSA-N 466.534 3.955 30 40 JHEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409065006 KBIPVZIRCOAEOO-UHFFFAOYSA-N 463.530 3.985 30 40 JHEB COc1cccc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409410584 YAGYZYJIPCVJEJ-MFRYECHYSA-N 450.878 3.709 30 40 JHEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O 504720166 DJWFGVOOMBXVAG-QIZISYDCSA-N 485.577 3.818 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C(=O)N2C)cc1 2167597 AQRFEADZSBFZMV-OBVMKBCJSA-N 470.503 3.569 30 40 JHEB C/C(=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc2ccccc2oc1=O 4701600 NQYHPKMNMYYWAW-WSDLNYQXSA-N 473.484 3.580 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)NC1=S 8439103 MEBKNSPFMBLCLE-MHWRWJLKSA-N 487.375 3.849 30 40 JHEB Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)cc1C 9345226 XQISZJRYKLLBCN-AATFJMSOSA-N 469.541 3.797 30 40 JHEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)c([N+](=O)[O-])c1 9441326 MZVMSVUAZHIMHS-RNLWERKDSA-N 484.534 3.743 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556970 NYYUSSQQJNKMNI-WINIVTDRSA-N 460.530 3.663 30 40 JHEB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5c(sc(N)c5C#N)C4)c23)C1 23989310 RFHIPOUWJOEPRX-AWEZNQCLSA-N 480.663 3.726 30 40 JHEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1 100655700 OJLVXKDPZIMHCG-KCHALEHMSA-N 470.525 3.798 30 40 JHEB C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)OC(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C 252505272 JFYYCQXZVIOBKU-JRSDFMBGSA-N 458.551 3.555 30 40 JHEB biogenic,in-vitro C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 409086310 GTXNBOXPDPMVTA-IZZDOVSWSA-N 477.130 3.897 30 40 JHEB O=C(O)c1cc(/N=C\c2cc(Br)cc(I)c2O)ccc1O 409099475 SWKYGHMTQLPASB-FMQZQXMHSA-N 462.037 3.914 30 40 JHEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409243539 SFTIGTNUDVNXFG-KGENOOAVSA-N 466.515 3.781 30 40 JHEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC 2619519 FJJLOGXCONQPFN-UHFFFAOYSA-N 474.608 3.870 30 40 JHEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 9439115 WWRPYVDZSMGKQS-VLZBMTSBSA-N 472.523 3.519 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1 9466864 IPGBLGSABHMJJR-UHFFFAOYSA-N 491.598 3.974 30 40 JHEB CCCCOc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1 9905641 ZFRLVALXCMUAKY-NLRVBDNBSA-N 484.622 3.955 30 40 JHEB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSCc2ccccc2C#N)c1 12942110 JYRCBNCPOSVNHX-UHFFFAOYSA-N 452.001 3.562 30 40 JHEB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O 16694403 UXPFZIRHJFEKEJ-LFVRLGFBSA-N 498.634 3.777 30 40 JHEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccc([N+](=O)[O-])c1 20309343 SBUHOMMDGJAFPB-OAQYLSRUSA-N 461.474 3.594 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1F 72191817 FISYVSCAIXGNMG-ZDUSSCGKSA-N 474.587 3.898 30 40 JHEB C#CCOc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 96221718 WIINFEOEYFTJJP-INIZCTEOSA-N 486.432 3.735 30 40 JHEB biogenic Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F 101314681 DNGJGPLAYKWIPU-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OC(C)C 102377737 UWSFBQCLZAJQSP-SBXHHDGASA-N 464.562 3.536 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]46 102456851 LNZBLWBXBJLXEL-WAGQUMMOSA-N 482.540 3.751 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C 102877250 JRMKGPJUKOYSJB-AYWGPLOBSA-N 451.567 3.942 30 40 JHEB N#C[C@H](/C(=N\Nc1nc(=S)[nH]n1N)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 104285954 JGSXQIPIMRJNPJ-NSDDVREVSA-N 485.360 3.913 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(C)cc1 409408721 ZFBAEBCJIFIHNA-PCNTZYQVSA-N 493.947 3.816 30 40 JHEB CC/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCC1 992162 FABIEMYZRXPMHW-MEUCICPISA-N 471.364 3.882 30 40 JHEB C=CCNC(=S)Nc1ccc(OCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1 2571226 CSMUYIAXKXFLOH-UHFFFAOYSA-N 473.396 3.990 30 40 JHEB CCn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8746447 QUWTWZABWAHGKT-UHFFFAOYSA-N 483.619 3.833 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 8816836 FIRVMOCMGGOGAC-OAQYLSRUSA-N 450.514 3.620 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc([N+](=O)[O-])c1 9235730 CIBZZZLEMWYQRG-LFVOPCPISA-N 472.567 3.822 30 40 JHEB Cc1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1C 9348215 BDLGOSCLGVCWKT-UHFFFAOYSA-O 498.378 3.580 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9423395 FOMKZOPWWJEXLW-UDGYQBFBSA-N 488.631 3.718 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(COc3ccccc3F)n2N)n(C2CCCC2)c1C 12474628 QGEGXCYAGOLNPL-UHFFFAOYSA-N 483.573 3.846 30 40 JHEB C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1 12900987 FXMJLGJRRAYRID-HFZDXXHNSA-N 452.551 3.583 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 13774687 KZCOHFIAISUGPW-SVTVFQTJSA-N 472.566 3.638 30 40 JHEB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c2cccs2)cc1 19296911 OWIQHZVWHYECEL-DHLKQENFSA-N 458.543 3.601 30 40 JHEB COc1ccc(CCN/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1OC 20558936 GMXKVJRUXLIIMX-KOEQRZSOSA-N 478.570 3.910 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 32506321 BQEOBMASYROIBK-MRFKTNQMSA-N 454.495 3.550 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32635355 CJNUNKUHLVCCOZ-XWGOGYMWSA-N 471.387 3.674 30 40 JHEB CCOC(=O)NC(NN/C(=N/c1ccc(OC)cc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F 33354321 DZLOVKNLJNPJRW-UHFFFAOYSA-N 470.292 3.949 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2ccccc2F)c(I)c1 35086193 BNUDTRMUYRHVKS-UFFVCSGVSA-N 457.312 3.827 30 40 JHEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Br)cc1OC 409211434 NEVTYLLZZZIHFR-GFQQVXNGSA-N 482.352 3.848 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(C)cc1 409367003 ZPHZTUMEBDROAM-UHFFFAOYSA-N 492.919 3.972 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1 409407661 NJHJRKKETMTPPQ-KLDKWKSESA-N 479.464 3.853 30 40 JHEB Cc1nc(-c2cc(NC(=O)[C@H]3CC(=O)N(c4ccc(C#N)cc4)C3)cc(C(F)(F)F)c2)n[nH]1 1585702260 RABWWDQCZGSPRK-HNNXBMFYSA-N 454.412 3.662 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1[C@H]1COc2ccccc2O1 9379151 GISHUPLEPSYREH-JOCHJYFZSA-N 495.580 3.557 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 19787441 VVONKGWFFDSTRF-VUPRTPEBSA-N 450.535 3.721 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(O)c1 20309643 HPBWCVBYLFPRRY-IBGZPJMESA-N 465.333 3.848 30 40 JHEB C=CCN(CC(=O)NCCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 24035859 ZBHUTXDODYJJPK-UHFFFAOYSA-N 490.931 3.903 30 40 JHEB CCCOc1ccc(N2/C(=N\C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCCC 100937252 BENMSCMVRRTJDL-JETITXFFSA-N 454.614 3.666 30 40 JHEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)cc1 408721506 RURKHEUTGQQLQY-ROTLSHHCSA-N 499.491 3.835 30 40 JHEB Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)CS2)cc1C 2157862 CBGNJLUZPNTMOB-FSJBWODESA-N 453.545 3.777 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 6499333 FTALPZNDGBOUPU-DEOSSOPVSA-N 464.562 3.693 30 40 JHEB N#Cc1c(NC(=O)CN2C(=O)C(=O)c3c(Br)cccc32)sc2c1CCCCC2 12584685 MZCLWOOXBDYLKU-UHFFFAOYSA-N 458.337 3.819 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 13691989 YAOXPRVVAVBAAM-IBGZPJMESA-N 463.515 3.720 30 40 JHEB COc1ccc2[nH]cc(CCN/C(=N\S(=O)(=O)c3ccc(C)cc3)Nc3nc(C)cc(C)n3)c2c1 18063649 JEPDCTUNKWORHT-UHFFFAOYSA-N 492.605 3.881 30 40 JHEB CCN(C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@H](C)c1ccc(C#N)cc1 32800902 GQCMVQQPIHVFTG-VQIMIIECSA-N 451.523 3.547 30 40 JHEB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 40072399 IDRDHCDFTFJYBY-QHCPKHFHSA-N 489.576 3.521 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973297 IIVUXNSPYAGWKQ-JJTBQNNYSA-N 484.024 3.913 30 40 JHEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 101315593 LJEADAYZJIPPOT-IFLRXUOCSA-N 456.467 3.500 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 102175462 HBLFDQBUFNTHAZ-AYWGPLOBSA-N 481.549 3.921 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1OC 102733491 ZMOQVQUJQMZERD-MRJHHRETSA-N 450.447 3.635 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1C 102857336 OBMZGXRCIQAZBE-AYWGPLOBSA-N 452.551 3.863 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 408945611 XCPBQQNAMWKSDX-LFIBNONCSA-N 472.251 3.589 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3C(=O)O)C[C@H]1C)C2=O 524730818 YKDAGZPXJMUAJZ-BGJPBQGDSA-N 457.866 3.974 30 40 JHEB biogenic COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 2089378 JCTAELIBAHONMA-NKASUYJDSA-N 497.573 3.618 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(Br)c3)nnc12 3294010 ZRHJNARJWGUSEH-UHFFFAOYSA-N 470.352 3.724 30 40 JHEB COc1cccc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1OCc1ccc(Br)cc1 8717596 QVDRMGNXUJQSBE-UFFVCSGVSA-N 461.341 3.842 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9009197 ZXSNQQAIKRUBPL-XDHUDOTRSA-N 462.546 3.715 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 9994123 ZZWJUERGJIHVQE-XMMPIXPASA-N 464.562 3.613 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c([nH]c3ccccc32)c1=O 16944350 REPURDQBMIPRIV-UHFFFAOYSA-N 450.520 3.812 30 40 JHEB COc1ccc(-c2oc(/C=N/NC(N)=S)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC 16958082 PHNWBQNPWVTOQH-BHGWPJFGSA-N 486.506 3.723 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 19972571 CZRBJXVKVMMQLR-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1OC 19972587 ZBKWKNDKBMDFPD-HSZRJFAPSA-N 468.550 3.551 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)cc1 22888059 DHJMIBIJXTXGHT-UHFFFAOYSA-N 472.549 3.965 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)n(C2CCCCC2)c1C 25798076 QYNQQMKDKYHNEY-NRFANRHFSA-N 464.522 3.753 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506419 IOXZOKHZJIBXQQ-SUCZBDQYSA-N 468.522 3.858 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC 100555089 FYCNQJIOJUZSJL-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)cc(C)c1 101164288 ZRUUASZLMPBQGH-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB CCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1[N+](=O)[O-] 105821433 NKZWWVFIFWEINJ-DRGFOCDESA-N 472.523 3.982 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1 409058565 YVHMMLUKYTZQQC-ZHZULCJRSA-N 495.553 3.798 30 40 JHEB COc1cc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)cc(OC)c1OC 4273578 QJSCZMCVQVCBAB-AWQFTUOYSA-N 465.329 3.984 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1 6143606 HSXIFSXFMGTQAI-XMMPIXPASA-N 476.529 3.742 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O 9414430 NMVOIVGTXLBPMV-QFIPXVFZSA-N 455.507 3.803 30 40 JHEB Cc1ccc(C(=O)C[C@@H]2S/C(=N/N=C3/CSC(=O)N3)N(Cc3ccco3)C2=O)cc1C 16807519 QRCMRWKZUSMYMA-OVJLLXBISA-N 456.549 3.739 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 20169207 KKKZJFPTHVGLFC-JFJYTDJESA-N 485.577 3.667 30 40 JHEB N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1 96743042 ORMALYNBIFASLO-UHFFFAOYSA-N 481.310 3.941 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409354362 DCVKMNMTDRUMRH-INIZCTEOSA-N 480.550 3.903 30 40 JHEB C=CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 1794601 GTGSVICDSABVPZ-ZABCRHKISA-N 457.577 3.507 30 40 JHEB CCCCOc1cccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9422617 GIYIVKFUKDKPBD-SQXXYWAZSA-N 488.631 3.718 30 40 JHEB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc2)cc1 9672371 XUFBUOAWZZHCLQ-SFHVURJKSA-N 499.589 3.774 30 40 JHEB O=[N+]([O-])c1ccc(NN=C(Cc2ccccc2)Cc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1 12586226 OAKFJARGIVLFOD-UHFFFAOYSA-N 494.573 3.869 30 40 JHEB C=CCc1ccc(OC[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C#N)cc2)c(OC)c1 12771560 COZQBCDTVDWFAN-QHCPKHFHSA-N 478.570 3.931 30 40 JHEB N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)/C=C/c1ccccc1 15906125 NXJZHMUQLLFNMN-YFVRRPPYSA-N 457.493 3.710 30 40 JHEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c(OC)c1 20713915 HXYOZOHBFXNMEW-OYKKKHCWSA-N 480.561 3.503 30 40 JHEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 32891742 VITMUGHIWIKMOQ-UHFFFAOYSA-N 462.449 3.558 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 33834438 UMCYMLNJGYUUBS-ORPRQENYSA-N 461.555 3.735 30 40 JHEB C=C1[C@@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2O 100760879 CHQAPVIVKFPRBM-NLEDUJEKSA-N 463.618 3.657 30 40 JHEB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 226084036 PQQDIFAZAGJVJL-UHFFFAOYSA-N 465.531 3.970 30 40 JHEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C12CC2 408728722 RZXYKBVFHWLMLF-LMPQJXLWSA-N 474.429 3.826 30 40 JHEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)S2)c(C)c1 409008558 XVXJWAVDVHIZFM-STZFKDTASA-N 451.552 3.855 30 40 JHEB N#Cc1ccccc1COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409359704 XNFGESNBUHXLFL-UHFFFAOYSA-N 475.848 3.997 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 6624844 SUHLTSQBLMHNBG-IYTQGVQTSA-N 461.474 3.714 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccccc1OC 8837022 WEJYFOFDCNXWLT-ZZIWUOEGSA-N 476.577 3.805 30 40 JHEB COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2C[C@H]2CCCO2)cc1 9336388 PJEYVKWKFMUOGD-LJQANCHMSA-N 488.573 3.658 30 40 JHEB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@H](C#N)c2cccs2)CC1 12810892 QCHRQKZWXNITNG-RBOACUTFSA-N 468.667 3.814 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16736578 QPCSMIVCTOPYDY-QFIPXVFZSA-N 476.460 3.794 30 40 JHEB Cc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)[nH]c2c1 18208374 QNOSSNASSAHMEG-UHFFFAOYSA-N 471.608 3.853 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)c1 32507580 MXKLVPQVQFVFOS-SUCZBDQYSA-N 484.521 3.738 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1 33834238 BNWHBTYZZQZKBY-XORNHQRDSA-N 485.577 3.668 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1 102890533 VELORSSLJINAAL-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccco1 102927184 FZNNVGDLWLTKQO-LFVOPCPISA-N 465.333 3.730 30 40 JHEB Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 408594177 SSFOLOBPIZNIFA-FSJBWODESA-N 470.485 3.522 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 408596147 PCHRXBXQKQTBIU-OAHLLOKOSA-N 497.552 3.612 30 40 JHEB C#CCN1C(=O)S/C(=C\c2cc(I)c(OCC=C)c(OC)c2)C1=O 409048928 VBSLDCHKLDPYJE-UVTDQMKNSA-N 455.273 3.534 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 2247030 QBBALIWOZFCLQM-OKCVXOCRSA-N 478.512 3.766 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)n1 16788567 MURSWUNULNNHLR-UHFFFAOYSA-N 490.998 3.868 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@H](C)C2)c1 17887117 VFZBSUCPYPGXMJ-SVMVAKDDSA-N 450.564 3.899 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32502917 IRDDAOMLLKRWDB-ZWTLYLSISA-N 455.388 3.838 30 40 JHEB CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 96286703 FBZXTCSDQCEXNH-WJACPXSLSA-N 483.659 3.767 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 100428085 ICJWJRAPLJYSJK-NHFXJNLRSA-N 468.918 3.614 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 102711507 MGJRRJFVXOTERW-NXLSWJSLSA-N 482.577 3.864 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 107747346 JZEUPTLSDVASEW-FOKLQQMPSA-N 479.400 3.602 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3O)S2)cc1 408967807 XJNMDZVHXXBALS-VGOFMYFVSA-N 450.270 3.963 30 40 JHEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3c(CC)cccc23)C1=O 409127821 RRAKJQHTGTVCEV-HRVJUDJTSA-N 453.564 3.721 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OCC)c1 409322242 IPLZGBVRYYGWTP-UHFFFAOYSA-N 488.338 3.856 30 40 JHEB O=C(O)c1cccc(COc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409408979 SINADAMRGLMGSM-LATRNWQMSA-N 450.878 3.758 30 40 JHEB CCOc1ccc2nc(SCC(=O)N=C3C=CC(=[S@](=O)(O)N(C)C)C=C3)c(C)cc2c1 409415967 YFRGBOVKWITTKG-UHFFFAOYSA-N 459.593 3.534 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1 8837464 FIQDLMZZIOVKRB-NRFANRHFSA-N 452.942 3.826 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9339990 FNQCIXBANKBJDX-ZHHPLPSFSA-N 464.518 3.823 30 40 JHEB O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NC(c1ccccc1)c1ccccc1 9403163 WVPNVUXOUZMOKO-DTQAZKPQSA-N 474.479 3.793 30 40 JHEB C=CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(Br)s1 9469701 NCODPOOPFWYVLZ-UHFFFAOYSA-N 450.402 3.974 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9557161 CGACINNNNBOWMM-CLYVBNDRSA-N 478.520 3.802 30 40 JHEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)cc2)C1 12421265 KXVLPOVRYKJKTJ-FQEVSTJZSA-N 491.617 3.960 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 15012451 LDMHHSDVQJRQSR-DHDCSXOGSA-N 489.709 3.790 30 40 JHEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1 16996207 KSMGMXALTHLQGN-OAQYLSRUSA-N 466.490 3.564 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20191949 TXVNDGKGDOZMJR-XMMPIXPASA-N 464.562 3.613 30 40 JHEB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32956579 ORLSJCRQFMSGHM-HAMGHATCSA-N 459.546 3.639 30 40 JHEB CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 38226716 GUBJNPWVIUFSTR-UHFFFAOYSA-N 460.582 3.759 30 40 JHEB in-vitro C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1 39850450 CDAKHXZDXPUNOP-FOOJEKODSA-N 474.582 3.672 30 40 JHEB COc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)c1 103028848 JBOCCFUUIRKHEP-VHXPQNKSSA-N 453.520 3.624 30 40 JHEB CCOC(=O)c1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc2c1CCCC2 408739919 GNPVWUQYINSRKD-GIEPYWIESA-N 455.561 3.570 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccccc1F 409404049 BPCRBCFDAQPBGL-WWLNLUSPSA-N 479.464 3.853 30 40 JHEB C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCC3 8924368 HCDWIIGNIRBPKP-UHFFFAOYSA-N 458.540 3.712 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13505780 VKWDPBWLXCRPCB-VWLOTQADSA-N 498.580 3.534 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13506488 OBFZQIRPUBRGRZ-HSZRJFAPSA-N 453.608 3.991 30 40 JHEB C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2 20801858 PSJIQGVZWPBSSY-LJQANCHMSA-N 457.534 3.543 30 40 JHEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 28295065 GTOZDWJBFDBPIP-CBVHTYNASA-N 470.532 3.788 30 40 JHEB COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)c1C#N 35415570 CSERLVWWWBBBHW-MUXKCCDJSA-N 489.532 3.889 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc1OC 59104465 JZYLJABEALMRNZ-VGOFMYFVSA-N 454.822 3.596 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 101303013 VLBIFAXAGSONFK-OLRZEJHZSA-N 485.414 3.669 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C 102175638 KCYNNDKDKZFJDM-NPJIAGGLSA-N 493.604 3.569 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 102495515 OHBNAECFVYJFSA-ASBZNUFUSA-N 452.942 3.588 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)s1 102598711 OPSBYEDMBVNANY-LDQGIYSBSA-N 451.479 3.935 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102721135 WZTADUWQFAVYJU-LFVOPCPISA-N 454.435 3.537 30 40 JHEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1 102783916 XFCOATICOXORSD-ZBCDYPQOSA-N 478.615 3.618 30 40 JHEB COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118918498 ADIJLNHTNIIQSP-PFSKXMAWSA-N 472.626 3.847 30 40 JHEB C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1)S(C)(=O)=O 408544095 HGUBGQBBTOPKKE-UHFFFAOYSA-N 463.559 3.821 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Br 408895859 FWOCDADLDYDOFS-AQTBWJFISA-N 483.318 3.916 30 40 JHEB CC(C)N1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c2ccccc21 409224569 KZEPSGOYDQYWBH-WEMUVCOSSA-N 464.533 3.774 30 40 JHEB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1OC 665455 YPVOCQMEGPKKRS-UHFFFAOYSA-N 465.531 3.604 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1 4282642 VFZBSUCPYPGXMJ-JBYIUTFZSA-N 450.564 3.899 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 9135544 RGVCIBUYSKYHNT-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9271197 RIQMETKDQSFHHO-MOBKVPTQSA-N 465.506 3.533 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 9271429 SAEBLQDMIKRGSS-MRJHHRETSA-N 485.378 3.593 30 40 JHEB C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1sc2c(c1C#N)CCCCC2 18533857 UZYOGDPBJIGKGZ-ZDUSSCGKSA-N 464.638 3.653 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1 21486960 OMBGYQAOYFCOTI-RUZDIDTESA-N 494.588 3.703 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@@H]1CCS(=O)(=O)C1 24963450 XKHLSTSBMVYVSF-MRXNPFEDSA-N 489.648 3.529 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 32505020 LRYZGVLENYHXBZ-ACDXOUECSA-N 454.495 3.550 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 72191780 URPXSMJVWCEOJB-KRWDZBQOSA-N 456.597 3.779 30 40 JHEB CCOc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 408761770 HNEBRWUQQVFXJB-PCLIKHOPSA-N 467.547 3.724 30 40 JHEB O=C1C(=Cc2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C(=O)c2ccccc21 409128587 PWIKHULCMNPZBH-UHFFFAOYSA-N 479.330 3.725 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1O 409148293 YDYPPPREEWGTFH-XDHOZWIPSA-N 480.517 3.589 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2-c2ccccc2)n(C[C@H]2CCCO2)c1C 9205805 QPZYWACPWGHTPN-LJQANCHMSA-N 450.568 3.776 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)c2C#N)C1 9218011 XIGRMXXWYNPMJU-HNNXBMFYSA-N 472.636 3.847 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556788 RAQCHDMQWPCWMO-SANMLTNESA-N 466.509 3.741 30 40 JHEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1 9613170 BWCIRQQIELYCER-OEAKJJBVSA-N 483.506 3.809 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20262821 IEUZFSXJJCTEGV-RUZDIDTESA-N 494.588 3.785 30 40 JHEB N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 24252835 JSBAHYDEYWBCJJ-UHFFFAOYSA-N 487.614 3.885 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 32634566 RPBLUUIKJJJNIO-LNQCCUSDSA-N 479.421 3.683 30 40 JHEB O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32635044 ITJWPGNPPJTYCZ-YGEWYJIPSA-N 471.387 3.674 30 40 JHEB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C\C(=O)c3ccc(Br)cc3)cc21 33352067 GVNOMTTZIUATIN-AQHIEDMUSA-N 460.259 3.902 30 40 JHEB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 35361578 OGIHIJCWVBFJHA-AREMUKBSSA-N 488.613 3.861 30 40 JHEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100062438 ODGPBJBDXUFIBW-SRZZPIQSSA-N 496.348 3.985 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 100951242 KSHIHTXYMWKRQX-QGZVFWFLSA-N 455.536 3.619 30 40 JHEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O 409137788 YTRQBKPVDZYUKN-XMHGGMMESA-N 482.920 3.811 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409216001 CWWZEIHCDPLIIB-LICLKQGHSA-N 462.264 3.676 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c(OC)c1 1531269290 VZVBTZDUDZLYJF-WYMPLXKRSA-N 488.338 3.936 30 40 JHEB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc23)cc1 3492151 WMDFAKQEKBTJLZ-RUZDIDTESA-N 474.590 3.548 30 40 JHEB COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2)OCO3)C1 8964479 MJTOTNNEHJOGOI-RMKNXTFCSA-N 458.918 3.649 30 40 JHEB CCCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)NC1=O 9090630 AYKLEBGLLGJQPE-MEGCXXLRSA-N 490.563 3.783 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)oc12 9123574 GQRSQCJKTJVHOK-JBCNATCCSA-N 479.489 3.723 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccc(OC)c1OC 9271384 MLJMQYUTOXULIE-AYWGPLOBSA-N 482.577 3.866 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S 12438518 IPICNEACZIZBBF-NNVWJYBBSA-N 454.621 3.872 30 40 JHEB N#C[C@@H](/C=N\OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1 12957414 HJAQOGCFBKODNR-OITWTGJZSA-N 483.853 3.851 30 40 JHEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13577126 SLYUIMDTKLPMED-NKFKGCMQSA-N 482.602 3.782 30 40 JHEB C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14244943 XLTCYXVZIXKRTK-KRWDZBQOSA-N 487.622 3.568 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1 20101756 ZYJFSCKCVGTUBL-FQEVSTJZSA-N 459.882 3.800 30 40 JHEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 27018841 JYPDNTLEUKKQID-UHFFFAOYSA-N 456.502 3.846 30 40 JHEB C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)ccc1Cl 28732037 KBTCTKUFPKUNEE-UHFFFAOYSA-N 477.030 3.507 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 32506384 PAFNQQZPGWMIFR-SUCZBDQYSA-N 468.522 3.940 30 40 JHEB CCOC(=O)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 33850600 APCTVGNZYXWDIB-PPIRINHISA-N 483.521 3.660 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 34688247 VCPCJKKYEPENLL-ABTLNGFYSA-N 479.529 3.748 30 40 JHEB N#C[C@@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 55412859 RLRBDWXBAXJUOV-VWLOTQADSA-N 483.597 3.991 30 40 JHEB N#CCOc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1I 59135183 IFNKFINWBMRUAO-NTEUORMPSA-N 491.216 3.839 30 40 JHEB C=C1C(=O)[C@@]23[C@H]4[C@@H](OC(C)=O)C[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C 68602277 WNHVKICGUWSRLG-UQVKRCOQSA-N 474.594 3.978 30 40 JHEB COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@H]43)C[C@@H]2C)c1 85888680 KBUPCJZFFJTKRF-UMBITCQCSA-N 450.579 3.619 30 40 JHEB biogenic CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102873675 RKLSOECEOCFVLT-AYWGPLOBSA-N 479.508 3.942 30 40 JHEB Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccccc3C#N)c2=O)cc1 2691833 WBKHIUFBZJULFY-UHFFFAOYSA-N 490.519 3.904 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 8827070 NECKHDABEGWBJY-XMMPIXPASA-N 489.528 3.722 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 9122127 NIKHRYXWXVVZKV-NPJIAGGLSA-N 494.588 3.546 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556946 WZKMZULDVNCVRR-WXTAPIANSA-N 478.932 3.784 30 40 JHEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 9560086 DAQXYBUOSPNISM-KSSFIOAISA-N 467.518 3.734 30 40 JHEB COc1cccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3Cl)S2)c1 9850448 DKJFNTDPNJORRO-CPHRPENTSA-N 451.335 3.952 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Br)cc1 13423887 JBJHRNQJFZNFQQ-RHNCAKJLSA-N 462.325 3.737 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2CC)cc1 13879982 CZKBUKCGSVGRJN-AIUXHPFZSA-N 469.519 3.542 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC 20518969 OUSIXWOHBKBUPI-CRICUBBOSA-N 494.588 3.947 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32634994 MYFLPROWAYCSPE-DZNXQGIDSA-N 497.411 3.822 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 33741002 YZILFXWJJAFNOW-ORPRQENYSA-N 495.494 3.898 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OCC)c2)C(=O)NC1=S 408902155 KZJVUEMRHFQKER-IGVUGNCQSA-N 467.385 3.838 30 40 JHEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC 409141299 UZOAMEDBHRJOGT-CPNJWEJPSA-N 480.517 3.719 30 40 JHEB N#Cc1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2c1CCCC2 3294377 ZVTWDWFUCGYJHN-UHFFFAOYSA-N 470.554 3.933 30 40 JHEB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N 8994534 TZDIGRIEKDVVOB-NVQXNPDNSA-N 453.454 3.679 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 9357898 ZTQXLZBIQBZBEZ-JOCHJYFZSA-N 479.920 3.976 30 40 JHEB CCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 9672963 BEBQZTNQSLLUQZ-PDXHDDNESA-N 487.618 3.995 30 40 JHEB C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(Cl)c21 9872394 YIJRUPLDIYROEI-QHCPKHFHSA-N 484.965 3.607 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 13122127 JCTAELIBAHONMA-WYGZIOKWSA-N 497.573 3.618 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCCCO)C2=O)cc1 17084590 LOYNFPFYIOGGJJ-LZXMADAPSA-N 469.563 3.596 30 40 JHEB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)sc(C)c1C 21658745 SLCSVMHOBOHIDV-UHFFFAOYSA-N 468.560 3.894 30 40 JHEB N#Cc1ccc(CN2CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 23450966 UPBQIHSETXCAHY-DEOSSOPVSA-N 472.614 3.695 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 95351791 NVYJPDMSHWWYKR-FQEVSTJZSA-N 453.520 3.630 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 102891834 MWGVPGJFCQLZGJ-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(I)cc1 102927731 DQXHJXSFGDLRQZ-GROYHEBESA-N 481.286 3.651 30 40 JHEB C=CCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCN(c3ccccc3)CC2)n1 225924742 XTIJQPWBAAKDBE-UHFFFAOYSA-N 451.644 3.512 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1I 409015270 BCITZDPBBNPDHO-HGLKBHAMSA-N 487.315 3.844 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O 409282331 NGAZXIHQSWXQKS-ZDUSSCGKSA-N 487.354 3.522 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC#N 409363027 UKEPOXVVIKSPJX-NDENLUEZSA-N 451.504 3.889 30 40 JHEB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 3374731 CQSGWHSODYUJDG-VWLOTQADSA-N 492.553 3.905 30 40 JHEB C/C(=N\c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1)c1cc2ccccc2oc1=O 4701599 LSKXFRJKYRSFHU-WSDLNYQXSA-N 473.484 3.580 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OC(=O)Cn1cnc2c(oc3ccccc32)c1=O 8825871 NOXFTDLNXYCQKN-UHFFFAOYSA-N 468.263 3.781 30 40 JHEB COc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1 8836143 BZMKCPZUHRNBMN-MUFRIFMGSA-N 450.502 3.988 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccc(O)c2)nc1C 8862002 JHBSQUCSLNXKPY-GOSISDBHSA-N 480.498 3.735 30 40 JHEB Cc1cc(C)n2c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)nnc2n1 9254680 KPLUWNIZZYNGAI-UHFFFAOYSA-N 463.542 3.949 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556944 WZKMZULDVNCVRR-HFJWLAOPSA-N 478.932 3.784 30 40 JHEB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)/C=C1/N(C)c3ccccc3C1(C)C)C2=O 9985555 YCROLRZQWSWFBY-KMVGXJKGSA-N 481.593 3.547 30 40 JHEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 13786103 JANKJYYEEMFQPY-SRLUVNLFSA-N 468.605 3.989 30 40 JHEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 95101199 PFBHRRFZYBILFE-ZYXIAXNZSA-N 457.446 3.833 30 40 JHEB C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C 100060748 CXIHBIKIPKUWBP-UZYOKMMXSA-N 498.572 3.775 30 40 JHEB biogenic,in-vitro CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 102550369 AKSYPSKZBZPCJG-ZHHPLPSFSA-N 450.535 3.611 30 40 JHEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC#N 108131962 QYWSZVLWBCGCTF-GRSHGNNSSA-N 473.457 3.941 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 408702818 OQZMORBAMDETRY-UHFFFAOYSA-N 455.580 3.728 30 40 JHEB CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCn2c(cc3c2CCCCC3)C1=O 1772715336 YQOFXEWLFRTAKM-UHFFFAOYSA-N 478.398 3.780 30 40 JHEB C=CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nc2sc(CC)cc2c1=O 3446625 RCJAAUVHNUEICN-UHFFFAOYSA-N 470.576 3.752 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1OC 9007883 BODWQRKPAJOJKE-MRJHHRETSA-N 458.942 3.731 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9243054 PBCWFIIRFHIKDS-FKIZINRSSA-N 491.525 3.739 30 40 JHEB C=CCOc1ccc(/C=C2\SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1 9281223 JFJOGNURAHAAKT-PGMHBOJBSA-N 450.520 3.952 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 9334521 VAABWMBGHSZQTI-MOBKVPTQSA-N 454.954 3.656 30 40 JHEB COc1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)CC2)cc1 12636213 OZQXHNTXIWBFFT-UHFFFAOYSA-N 461.541 3.874 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2cc(Cl)ccc2c1=O 18956520 URFHQLHBTQTTPQ-UHFFFAOYSA-N 499.036 3.551 30 40 JHEB C[C@H]1CN(c2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@H](C)O1 27022931 YPVFASATRXVERZ-CXJPLEHTSA-N 454.577 3.604 30 40 JHEB CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)nc2ccccc21 28616944 SEVHOGBAXFTJCV-UHFFFAOYSA-N 471.608 3.648 30 40 JHEB COc1cc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc(OC)c1OC 31895448 HKZFUXJJZSKDNY-UHFFFAOYSA-N 465.531 3.534 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC 33834288 SZIDGDDCGRMEME-AJQWGZMRSA-N 471.550 3.659 30 40 JHEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OCC(=O)OC 59136390 ZKVZNYPZJUVRHA-LFIBNONCSA-N 484.505 3.786 30 40 JHEB O=C(O)c1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1 100919221 LWAKZCIYRXJCJV-QOMWVZHYSA-N 450.447 3.894 30 40 JHEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OCC(=O)O 408869159 RWBOHHHXTYWIFZ-NVNXTCNLSA-N 481.299 3.952 30 40 JHEB CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@H]1c1ccc(N(C)C)cc1 409333355 GOFFLZLWYPYWKE-QFIPXVFZSA-N 478.622 3.677 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@H](c3ccco3)N(C)C)C[C@H]1C)C2=O 604404320 CCUWUTJVBCPCHU-CAQPCFEESA-N 474.941 3.649 30 40 JHEB biogenic O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1cc2ccccc2o1 703000 YWGISLBSIFWGDS-OAQYLSRUSA-N 452.532 3.795 30 40 JHEB COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC 8818484 ZQEJENFMEXTXCL-JFLMPSFJSA-N 487.541 3.899 30 40 JHEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 8835885 GGFPSWPBMNGWFX-QHCPKHFHSA-N 494.979 3.597 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 9672771 OUUXMPZGTPJTOU-PDXHDDNESA-N 487.618 3.995 30 40 JHEB COc1ccc(S(=O)(=O)N2CCC(Nc3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1 26141422 NLSFGDZIZJCZML-UHFFFAOYSA-N 475.574 3.941 30 40 JHEB O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 100759034 LNZBLWBXBJLXEL-OPGWVVHRSA-N 482.540 3.751 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408611339 VWSYNYCUAYPVKT-UHFFFAOYSA-N 475.730 3.682 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(I)c1 409276148 OEALTECZCICCIO-UHFFFAOYSA-N 498.118 3.914 30 40 JHEB COC(=O)Cn1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409282827 QVFYBJJWQODUKP-UHFFFAOYSA-N 467.323 3.786 30 40 JHEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1 409363870 VNCJFTZBCIIXJE-UHFFFAOYSA-N 482.796 3.641 30 40 JHEB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1 409415988 ILJMADKJYLPESF-UHFFFAOYSA-N 493.614 3.751 30 40 JHEB NC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383636 ORGSCKMQCAFVGT-LGJNPRDNSA-N 477.318 3.572 30 40 JHEB N#Cc1cc(Br)c(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1 1049808 ZHIPBIAWYHLLLQ-UHFFFAOYSA-N 456.046 3.976 30 40 JHEB C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO 4212134 SOQJPQZCPBDOMF-YCUXZELOSA-N 496.575 3.760 30 40 JHEB biogenic,in-man C=CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(O)=NC1=S 9046164 NMPBMXZAVCSFIX-DEDYPNTBSA-N 465.531 3.886 30 40 JHEB N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Cc3ccc(C(F)(F)F)cc3)c2nc1C#N 9156356 YYSDBJJNGUDJCP-UHFFFAOYSA-N 482.447 3.657 30 40 JHEB N#Cc1c(N2CCN(CC(=O)NCCc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCC2 13609962 XOMOFPMSGDRLPI-UHFFFAOYSA-N 465.601 3.590 30 40 JHEB Cc1c(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 100164681 AHYXVSLQGYMYFO-NTEUORMPSA-N 461.840 3.627 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2CC)cc1 100973005 MLUYEXAJNIDFCD-DRGFOCDESA-N 459.593 3.595 30 40 JHEB 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](CS)C(=O)O 252347008 RMDHGXDQIQAJFN-YSBULBLGSA-N 491.650 3.710 30 40 JHEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 409281180 LTCLIXUQRPFGMR-UHFFFAOYSA-N 475.299 3.961 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC 409320251 CKXVYXUYPRXIRR-UHFFFAOYSA-N 472.339 3.936 30 40 JHEB N#Cc1ccc(C(=O)N(CCCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccn2)cc1 1307258444 HJRRBNQFASPHJK-UHFFFAOYSA-N 483.572 3.584 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)cc1 4766509 XRQFCXJFNSBLOU-UPNLOYSTSA-N 453.535 3.881 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C 8437720 RSSMZKWVGLGUFM-PIPMEXSNSA-N 481.570 3.999 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9177564 ULYMCHQKMZPKAO-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB CCCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222214 SGTPTNLSQQBZTO-BYNJWEBRSA-N 455.518 3.769 30 40 JHEB COc1ccc([C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 12420559 FSDQMRLYHLHGGW-GFQWBHFJSA-N 479.536 3.950 30 40 JHEB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)n2)cc1 12879806 DGIIBAPLKTZGGG-GOSISDBHSA-N 450.568 3.980 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(Cc4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1 13570280 XJSMRLUELFBMKL-UHFFFAOYSA-N 467.547 3.557 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1cccs1 13596824 QJDYGSBHDAAGKT-LJQANCHMSA-N 491.407 3.811 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 13843507 WRBLOAGUXMLISH-GOTYSUTNSA-N 480.011 3.940 30 40 JHEB COc1ccc(-c2noc(CCCCCNC(=O)CCc3c(C)nn(CCC#N)c3C)n2)cc1 22955636 VGOWFFUZGDXZKX-UHFFFAOYSA-N 464.570 3.934 30 40 JHEB COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC 100301615 QKUQAJZGQJUVIU-QXMHVHEDSA-N 468.535 3.720 30 40 JHEB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccccc1I 408535259 NIQUDMCPCLZCNH-GFCCVEGCSA-N 467.650 3.546 30 40 JHEB COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408567296 QVOUCCIHZPPMIT-QOAWAWRESA-N 484.512 3.668 30 40 JHEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1ccccc1I 408591514 UNQBPZNASGBCGY-QQLALMGTSA-N 485.325 3.840 30 40 JHEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(C(=O)OC)=C1C 408784913 WMWQNQRJNOZXFS-STZFKDTASA-N 450.466 3.702 30 40 JHEB O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289762 IAVBIVNVLFVHAA-UHFFFAOYSA-N 450.451 3.698 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409354782 ADTLZSVYTUEGFK-MRXNPFEDSA-N 480.550 3.903 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409381606 HTAJDGMFTLUJHX-BKUYFWCQSA-N 496.972 3.982 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(O[C@@H](C)C(=O)O)c1 1531292024 FHMRASXZABFJHW-ZXCVBSDHSA-N 458.312 3.846 30 40 JHEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 3099865 IGVZPYVJDJJNDI-JOCHJYFZSA-N 467.522 3.940 30 40 JHEB N#C[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 3843097 ZGWLZPXCCWSPTJ-UARRHKHWSA-N 471.465 3.586 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(Cl)c1 4762480 NXQNRSPFHZPXSQ-MMACOIQUSA-N 475.969 3.921 30 40 JHEB Brc1cccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCOCC3)n2)c1 8427606 BUZIATOXUSDZEN-HYARGMPZSA-N 454.332 3.660 30 40 JHEB COc1ccc(OC)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1 9096764 ZUIIZUGUWCRGOV-OEAKJJBVSA-N 486.506 3.867 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 9177031 SCJTYLRPJSQBPK-ZHHPLPSFSA-N 482.577 3.866 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC 9360765 AZCCXDKLCGBQEI-QFIPXVFZSA-N 455.507 3.716 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccco2)nc1C 9462155 JWQDTDIJPQHSFY-MRXNPFEDSA-N 454.460 3.623 30 40 JHEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13508237 AVISQCKTGLQVRC-JOCHJYFZSA-N 457.958 3.868 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC 16734637 TZPLJBBEIMLEDW-FYSMJZIKSA-N 479.529 3.808 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 32506324 BQEOBMASYROIBK-DULHLBTOSA-N 454.495 3.550 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1Cl 59536543 GXFLKWURGRVHLZ-DNTJNYDQSA-N 475.739 3.699 30 40 JHEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 102169176 FJHPIHRQLFFEQV-ZHHPLPSFSA-N 481.549 3.921 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O 102702206 GRGBRUWUFWKXFY-AYWGPLOBSA-N 469.534 3.955 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 408726793 UWPNBZNEDOJGEV-NHAABCMZSA-N 456.252 3.758 30 40 JHEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[C@H]2c2ccc(F)cc2)n1 1481438 WGIQOTPIIAQBLK-JOCHJYFZSA-N 495.532 3.562 30 40 JHEB COc1ccccc1N/N=C1\C(=O)N(c2ccccc2)C(=S)N(c2ccccc2OC)C1=O 1619387 NZEPVKHIFILLAI-YYADALCUSA-N 460.515 3.837 30 40 JHEB Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1 2636762 XDOIQISZPBNZDT-UHFFFAOYSA-N 457.563 3.647 30 40 JHEB CC[C@@H](SC1=NC(=O)[C@@H](c2ccccc2)C(=O)N1)C(=O)Nc1sc2c(c1C#N)CCCC2 3666230 RYSMHDGOTOVGIN-MRXNPFEDSA-N 466.588 3.745 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2 9387901 SNSLRMUXURGSFA-UHFFFAOYSA-N 461.565 3.880 30 40 JHEB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1cccc(C#N)c1 9713984 NVLTWPRUOBPMER-INIZCTEOSA-N 478.530 3.569 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(F)cc1 11859784 TWBOFQPYDGXUPH-CXDOZEDNSA-N 450.513 3.524 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 408702535 IOVNGZCUFJIZOM-FQEVSTJZSA-N 469.450 3.896 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 8383901 HJALDDSWYLIOHX-CMJOXMDJSA-N 467.518 3.642 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1 9291555 PCYMDNFXDMKXEF-MWTRTKDXSA-N 459.502 3.581 30 40 JHEB COc1cc(/C=N/Nc2nnc(N/N=C/c3ccc(O)c(OC)c3)c3ccccc23)ccc1O 16196009 NLLXPAGDWSKYEL-BKHCZYBLSA-N 458.478 3.950 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 20057950 URNDYMXMZNPBOZ-HXUWFJFHSA-N 461.345 3.904 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 20134076 HIDMFCFNIYUSSI-QFIPXVFZSA-N 462.502 3.749 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F 20292524 FKHJCQRXBSGJMU-JOCHJYFZSA-N 454.498 3.517 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32506571 GKZGMYZOIUHVDT-UQUAMEDUSA-N 455.388 3.838 30 40 JHEB COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 100026790 MLJRIXMLTIBUPP-UXHMZNKVSA-N 475.368 3.771 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl 102882406 OURRJNBOXGLJCR-JBCNATCCSA-N 486.952 3.509 30 40 JHEB C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O 257641829 YBGBNHHXOJXFNM-QYIPZYARSA-N 460.611 3.926 30 40 JHEB endogenous,in-man Cc1[nH]c2ccccc2c1/C=N\N=c1[nH]c2nonc2[nH]c1=Nc1ccc(Br)cc1 408720696 CKOXMUXHUOXVQR-YVNNLAQVSA-N 463.299 3.598 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC 408901393 XSQZVCGNPFVSOJ-PGMHBOJBSA-N 462.502 3.943 30 40 JHEB COC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382555 FDJUGPLGHJCDBO-AKBIMGJMSA-N 457.486 3.895 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(CC)CC)cc1 9008438 ZUQKQYUGGOHIBH-NHFXJNLRSA-N 457.596 3.922 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 9222982 CRFKRXQTJUAXQF-XHLNEMQHSA-N 496.354 3.995 30 40 JHEB O=C(C[C@@H]1S/C(=N/N=C2/CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 9244434 RSJXAQBGWJZTAC-XFJHAZTOSA-N 477.955 3.532 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 15924683 BAJGZISMZLHZNS-HJPURHCSSA-N 488.500 3.783 30 40 JHEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198064 RNOAOOOAKNHSEN-OWJWWREXSA-N 462.506 3.728 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1 32505105 GHBWYYSFONVPRL-SUCZBDQYSA-N 468.522 3.858 30 40 JHEB COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1Br 33497976 GSHZOMXOGSVUTH-ZTBJCTOSSA-N 475.368 3.716 30 40 JHEB 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](CS)C(=O)O 118918875 RMDHGXDQIQAJFN-WXDSCORPSA-N 491.650 3.710 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(OC)c1OC 408929055 PSHDMRZMRKYACL-AULJNTNUSA-N 469.563 3.783 30 40 JHEB C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)c1 409191643 JYSZTDTXVUKGKC-QNGOZBTKSA-N 462.502 3.548 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc([N+](=O)[O-])cc3O)C[C@@H]1C)C2=O 888090695 ONBLDBPTYFSVRI-MGUXCZDKSA-N 474.853 3.890 30 40 JHEB COc1ccc(N2C(=O)[C@](NC(=O)c3cccnc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2403216 MYVAXYQBXLMFQI-QHCPKHFHSA-N 473.451 3.811 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)O)CCCC3)nnc1-c1cccnc1 3617833 DIBXIWBAKLSMSA-UHFFFAOYSA-N 455.565 3.895 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 8834112 VRHODNYWLIQXPX-CFDZAGTRSA-N 464.952 3.901 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 9234132 CXDCUSNEFZRGIX-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C 9282509 DQGPRVDDDWOZAD-QFIPXVFZSA-N 459.502 3.982 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1ccncc1)C(F)(F)F 12402193 KBNOTJUIPXUQFN-QHCPKHFHSA-N 457.452 3.798 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147349 DPIGIZBBLVJDNL-HHHXNRCGSA-N 479.552 3.575 30 40 JHEB CN1CCCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c2nc3ccccc3nc21 32809618 YGRVLDIDQIYMHL-UHFFFAOYSA-N 483.532 3.839 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1 102499921 HUUVFLHWLJOEBC-ZHHPLPSFSA-N 451.567 3.942 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 102715833 UGWMCTOJUIOWSA-JBCNATCCSA-N 462.458 3.795 30 40 JHEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102799396 UUAHJFWYUQWONV-UYAGBXLBSA-N 455.894 3.727 30 40 JHEB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)ccc1OCC#N 102898473 XAZLUXUTSOPIRU-HYBUGGRVSA-N 459.483 3.740 30 40 JHEB N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C#N)c1C1CC1 113561888 FYBPZTLDYJRGCZ-OAHLLOKOSA-N 457.437 3.728 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1 409056742 NOKFGHGDFHSEPL-CUFOLSQRSA-N 454.504 3.951 30 40 JHEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC#N 409176757 WSHPQQLKEIJDBY-NDENLUEZSA-N 451.504 3.889 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC 409214892 VDJVQNQCSMKOQJ-YUSFRKCESA-N 482.352 3.848 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1 9328665 NOQALQMCFYIDOG-OAQYLSRUSA-N 450.447 3.792 30 40 JHEB CCOc1ccc(/N=C2\SCCN2CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9562300 JEXWGJYAFYCMCU-BZZOAKBMSA-N 488.635 3.545 30 40 JHEB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 12800532 DOJDXBMLYQROFE-XMMPIXPASA-N 467.591 3.721 30 40 JHEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)cs1 13141085 NZCTXACUUIAAAP-UHFFFAOYSA-N 469.588 3.664 30 40 JHEB Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101312938 BWWZSMMKNUBOQI-RRQHQGNBSA-N 464.996 3.637 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@@H]21 101317130 UOQAXIUUPKGHMZ-AXFWCQQBSA-N 456.633 3.964 30 40 JHEB C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/N=C1NC(=O)CS1 408975184 IZKYWJBZTBNCNC-BTWVVVFHSA-N 458.588 3.905 30 40 JHEB O=C(O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409287479 VTANYDCAJADSGZ-UHFFFAOYSA-N 450.451 3.698 30 40 JHEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 409347964 NYJNBYVSLKXDOJ-UHFFFAOYSA-N 485.496 3.999 30 40 JHEB Cc1ccccc1NC(=O)Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 409408413 QJVHXWHYHFUYMH-AMIJONBRSA-N 452.514 3.729 30 40 JHEB CCOc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)cc1 2628101 WKBWKIVQFDLLFC-QHCPKHFHSA-N 450.568 3.875 30 40 JHEB O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1Sc1ncccn1 3252052 YXVSWETYUJWPRM-SRZZPIQSSA-N 494.352 3.611 30 40 JHEB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 9306295 HGOFMBKDFJCTAH-UHFFFAOYSA-N 484.582 3.678 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13506494 VGNLGSKHBLYLCS-HSZRJFAPSA-N 469.607 3.691 30 40 JHEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C23CCCC3)nnc1-c1cccnc1 14124211 XFQPZSHYTQMLOF-UHFFFAOYSA-N 460.563 3.916 30 40 JHEB N#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 22574831 VUENPGQZQSDEJN-AREMUKBSSA-N 455.610 3.827 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 102862798 LUIBOIMLDRLYMC-SBXHHDGASA-N 464.562 3.619 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 103914878 KGIHTLRBHXGEIX-ZHHPLPSFSA-N 460.486 3.735 30 40 JHEB O=C(O)COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385256 BBLXEHOGAGCSRR-BRJLIKDPSA-N 478.848 3.971 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1 4787302 IGVFMMYSNNMKMI-IGUJJWBZSA-N 491.540 3.627 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O 9311458 MOANIIHPXWYOQI-UYRXBGFRSA-N 452.532 3.749 30 40 JHEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 9374065 XSWPUZUWJGLBDO-XDHUDOTRSA-N 496.991 3.964 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC 9968640 CZCUVSPPQRPLMT-ZGWOSQSPSA-N 452.507 3.943 30 40 JHEB Cc1cc(Cl)ccc1OCC(=O)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 13141743 CZDSLXZCWSSXBW-MBSKJGAKSA-N 482.027 3.929 30 40 JHEB CCN(C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@H](C)c1ccc(C#N)cc1 32800894 GQCMVQQPIHVFTG-APWZRJJASA-N 451.523 3.547 30 40 JHEB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1 58197649 JBEITZCEKYQQGC-DHLKQENFSA-N 458.543 3.601 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1OC 101302542 QMMRPVCSRZZEMN-FVEOKJNXSA-N 488.631 3.671 30 40 JHEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102517853 JJBQPZWJFFJAFJ-HOGKFDNTSA-N 499.405 3.765 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 102933003 IPRYJXSATHOHEF-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC#N 408983919 OJEYPBNDCZJKBH-BOPFTXTBSA-N 453.882 3.870 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 409347039 NFOMHGAWYIRCBL-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB CN(CCNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1)C1CCCC1 585294003 MRGRUTUNUHZZRF-SFHVURJKSA-N 467.643 3.589 30 40 JHEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3cccnc3)C2=O)cc1 9666208 UBFMIWOVYRQJAS-BGUYBBADSA-N 466.501 3.744 30 40 JHEB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 13610053 MWFSICMJCLFXCI-MZJWZYIUSA-N 481.988 3.622 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20190072 BEBQZTNQSLLUQZ-ZAOYMGCJSA-N 487.618 3.995 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1 32505103 GHBWYYSFONVPRL-GAMBYUGMSA-N 468.522 3.858 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1 101313961 DKZLFTNVACMLFN-NPJIAGGLSA-N 492.572 3.786 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 101317287 KEWKLNMXNHATIC-FBILQTODSA-N 471.387 3.674 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 102558343 KPMXDTCQYACVMD-XTDINYQCSA-N 482.360 3.796 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 102729020 GCEYVBTYMGRVSK-JBCNATCCSA-N 480.473 3.644 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccco1 104200429 ALVNCIQERKBVMM-WOOAAIBNSA-N 465.333 3.730 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OC)c(OCC)c2)C1=O 409083158 NQKBSJYLLIYMOT-UVTDQMKNSA-N 484.368 3.814 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S1 409091841 SKINMAMNHVKARC-DHDCSXOGSA-N 484.368 3.814 30 40 JHEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2)cc1 409207868 BRGRCZGEMRFSLF-JFLMPSFJSA-N 454.486 3.691 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(C(=O)O)cc1 409348781 PHNDQHJDDFGEAN-UHFFFAOYSA-N 459.458 3.660 30 40 JHEB C[Si](C)(C)CCOCn1cc(C(=O)Nc2c[nH]c3ccoc3c2=N[C@H]2CC[C@H](CC#N)OC2)cn1 2362797589 OADNBISDYUHVMR-RBUKOAKNSA-N 496.644 3.884 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1 8862496 FSFBLGZXOLEGGA-VFNWGFHPSA-N 480.546 3.502 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC 9360767 AZCCXDKLCGBQEI-JOCHJYFZSA-N 455.507 3.716 30 40 JHEB COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 9380317 ZLWPRFGBWWBGFJ-LJQANCHMSA-N 499.493 3.772 30 40 JHEB C/C(=N\OCC(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc2c(c1)OCO2 9594056 XMEBVBMMXWWRER-MZJWZYIUSA-N 477.498 3.864 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 9672948 DHWPOWONYQDRSR-UPKQVVFYSA-N 454.567 3.709 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F 13728667 HOWMOYSXJNSKBW-OAQYLSRUSA-N 453.445 3.839 30 40 JHEB N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 14527762 YYIMMNUVOHNSOU-INIZCTEOSA-N 462.369 3.555 30 40 JHEB CCOC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1Cc1ccco1 24176240 XQOZKCQZBGLOQN-AWEZNQCLSA-N 499.618 3.814 30 40 JHEB COc1ccc(/C=N/c2ccc3c(c2)[C@@]24CCN5CC6=CCO[C@H]7CC(=O)N3[C@H]2[C@H]7[C@H]6C[C@@H]54)cc1 100994992 QELIINZXEUUVJI-UMWACCBUSA-N 467.569 3.852 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101309091 AIGZJTPIXNCJMU-SJYAKKJOSA-N 464.996 3.583 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314680 DNGJGPLAYKWIPU-PKBLUPHSSA-N 452.960 3.632 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 102563229 RJBSEMCMKZKJNO-AYWGPLOBSA-N 468.550 3.561 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 102897553 PSAHYWJCNINIOY-AYWGPLOBSA-N 469.534 3.894 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C 102926881 ZFAHIWXHNOERDF-OBVHCKHUSA-N 496.951 3.780 30 40 JHEB Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(C)c1 408536352 RAPAORRQRPEVSN-HNNXBMFYSA-N 461.259 3.510 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409238469 DKUXHPBGUQVIPR-XQNSMLJCSA-N 487.556 3.920 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O 409346411 LPIKSAVPIFUFRA-UHFFFAOYSA-N 483.116 3.614 30 40 JHEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409354900 BUIVZLQSSNVZET-UHFFFAOYSA-N 469.523 3.999 30 40 JHEB CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@H]12)[C@@]1(C)[C@@H](O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 1534690692 CRSVDOIEFUUREZ-RSTMKDNNSA-N 458.595 3.521 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 1709867 IJTLQNHNJKDWSK-PMACEKPBSA-N 450.578 3.997 30 40 JHEB CCOC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F 2050100 KOUPUFXSSNHEHI-OAQYLSRUSA-N 481.496 3.927 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC 9334301 OWSCWWCCHXMPAK-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC 9968641 CZCUVSPPQRPLMT-DFTDMARZSA-N 452.507 3.943 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)c2ccccc21 10339251 NCLWEJQKZZTROO-WRHNGFHOSA-N 472.541 3.845 30 40 JHEB CCN(CC)C(=S)SC/C(=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 12346261 WBXGIEUOUSAVCC-ZZEZOPTASA-N 466.610 3.637 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2CC)cc1 12628610 ZIYJGHZSSNMJDV-QNBCRBJRSA-N 455.536 3.852 30 40 JHEB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 12729075 AQCWNDIQNLDGAJ-OXQOHEQNSA-N 475.574 3.754 30 40 JHEB COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc(OC)c1OC 13136571 CUBRNJVERBSWPP-UHFFFAOYSA-N 489.594 3.535 30 40 JHEB CCn1nnc2cc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)ccc21 16664890 ZUHTYQAKYADASX-UHFFFAOYSA-N 474.496 3.724 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 18024764 XQMGFSJEASRBES-DXIGTLQTSA-N 454.621 3.872 30 40 JHEB CCOC(=O)CN/C(=N/c1ccc(F)cc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 20167596 AQIKFSYRFYROEX-KRWDZBQOSA-N 463.918 3.685 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Cl)c1 20358328 VDMZPGNHMPMHDA-OAQYLSRUSA-N 487.984 3.992 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 32635150 PYIFBCLVYOFHIU-LNQCCUSDSA-N 479.421 3.683 30 40 JHEB CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 32907000 LCIJQAXKHVAPJH-HXUWFJFHSA-N 472.567 3.686 30 40 JHEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Cl)cc2)cc1 102801103 WYVRVEFOIFSOCO-MRJHHRETSA-N 482.945 3.922 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 222316883 ZWJVIJDZDBAUJB-VTORBGSTSA-N 473.485 3.569 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC 409020996 WQWRREIIKSCNNX-PILJQMSFSA-N 482.352 3.848 30 40 JHEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc(C(=O)O)c1 409351430 WHDXEJSSPLIWIZ-UHFFFAOYSA-N 459.458 3.660 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 4789551 WOEREEYUBHDLOJ-FSJXIACGSA-N 471.550 3.660 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 8836221 FSKQTIFUENOKDC-MOBKVPTQSA-N 499.405 3.902 30 40 JHEB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)sc2c1CCCC2 9561731 OXEFSJHLCPVOJN-PKNBQFBNSA-N 498.557 3.910 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1 9780822 BMMBWNUNLOOXSS-FQEVSTJZSA-N 494.642 3.975 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 13427164 BOTVSBKSFIXQFX-QHCPKHFHSA-N 468.550 3.551 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198051 UGDQBCJGELIVBX-OYLFLEFRSA-N 462.506 3.728 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCN1CCOCC1 20101045 FBHUPXVGOVSZSQ-QFIPXVFZSA-N 470.953 3.649 30 40 JHEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C 32635230 KWOQPACKRGRMNE-PVHMMBIOSA-N 459.431 3.858 30 40 JHEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3Br)nc(N3CCOCC3)n2)cc1 32926555 YTCLCFQFBHFPHB-XKZIYDEJSA-N 499.329 3.569 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 35058884 JFHXQWCJBMHFSP-MAUKXSAKSA-N 462.019 3.835 30 40 JHEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C1CCCC1 82230496 RXDVZAPLJRNAQU-DVQSYWKPSA-N 458.595 3.523 30 40 JHEB in-vitro COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)c(OC)c2c1OCO2 96335803 ZBWUDTUMWJKPLY-SFHVURJKSA-N 480.498 3.668 30 40 JHEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 97949535 OIJIENQSPVTMNR-SFHVURJKSA-N 474.627 3.706 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)ccc1O 102553832 IYJHLBNTLJCQCQ-NXLSWJSLSA-N 473.481 3.794 30 40 JHEB CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118918458 IJGRNPPRKDQZNS-IPEPIQNMSA-N 461.599 3.517 30 40 JHEB CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 408905828 FIJLSWJZXKTBJX-XVURBDKZSA-N 457.464 3.720 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OCC 409246411 IAZXZTKGZCZQPI-XSFVSMFZSA-N 479.533 3.753 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1C 8921248 NUZRASRQBYNEOK-FQEVSTJZSA-N 473.957 3.602 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc2c(c1)OCO2 9271220 QSMLECZSSCGQDI-NXLSWJSLSA-N 480.561 3.966 30 40 JHEB O=C(CN1CCC[C@H]1c1cccs1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13040772 ACUHNMAVGBSFSW-IBGZPJMESA-N 460.625 3.775 30 40 JHEB C#CCN1C(=O)S/C(=C\c2cc(I)c(OCC=C)c(OCC)c2)C1=O 13939658 NAXRTODGKXMVNB-PTNGSMBKSA-N 469.300 3.924 30 40 JHEB COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1Br 15220936 RSBMKHSSKZFYPD-MFKUBSTISA-N 498.385 3.537 30 40 JHEB N#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1 20328486 ULSRYPRYXMROGP-UHFFFAOYSA-N 479.340 3.590 30 40 JHEB C=CCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3 32945181 QLYGLZJKYFZMPF-SFHVURJKSA-N 468.648 3.644 30 40 JHEB C=CCOc1ccc(/C=N\Nc2nncn2/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC 33382122 XSOQIUWLQJEMAZ-CIJONSTPSA-N 462.510 3.753 30 40 JHEB CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1 100216584 QKZAEYUDNYPISY-AMSVNNNPSA-N 483.546 3.630 30 40 JHEB O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)/C1=C(O)/C=C/c1ccccc1 102585797 XEBOBEYDURKGRB-MRXKLTBCSA-N 450.510 3.526 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 102890470 VIDHHXUOEGIZKC-AYWGPLOBSA-N 468.550 3.563 30 40 JHEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)cc1 226077912 JFQDJHDMWHEYMM-UHFFFAOYSA-N 463.559 3.633 30 40 JHEB C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 408573483 SZIZLMUQDFSVOQ-MRUCXIIBSA-N 454.486 3.705 30 40 JHEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)c1cccc2ccccc12 408892135 BICRWZVNBHZCLO-FOKLQQMPSA-N 458.337 3.997 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1OC 8996259 VUVMZDLWZWOJCL-NRFANRHFSA-N 480.473 3.800 30 40 JHEB CCOC(=O)c1sc2ncn(/N=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)c2c1C 9086686 OAWZMEIEGRIKQR-BHGWPJFGSA-N 451.460 3.638 30 40 JHEB COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] 9096908 VXPUNNIYSHWSSF-HYARGMPZSA-N 456.480 3.859 30 40 JHEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 10339276 FAHNGDRSBXSAKT-ZHRRBRCNSA-N 458.514 3.688 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13506489 OBFZQIRPUBRGRZ-QHCPKHFHSA-N 453.608 3.991 30 40 JHEB CCCn1c(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21 17188311 HWLQLLIZEYOHSC-UHFFFAOYSA-N 495.561 3.617 30 40 JHEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20219656 AAWBFNISSGFTBP-DEOSSOPVSA-N 460.530 3.625 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cccc(OC)c1OC 20310563 BOMBWJAMOZBYPQ-QFIPXVFZSA-N 468.550 3.638 30 40 JHEB CCNc1nc(NCC)nc(N/N=C(\C)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)n1 24037846 RABIWBLYPUYYFM-LQKURTRISA-N 468.587 3.681 30 40 JHEB CCSc1nnc(NC(=O)CSc2nnc(/N=C(\O)Oc3ccccc3)s2)s1 28047866 CNARRDBMWVELOR-UHFFFAOYSA-N 454.584 3.857 30 40 JHEB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 33660849 SHEDRTHEAUCTKS-ZDUSSCGKSA-N 498.609 3.988 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1OC 102738527 FLPDQWJJASAMEO-UYTDBDHRSA-N 455.492 3.898 30 40 JHEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1 9358334 PQBBCIYKZNYHJX-XMMPIXPASA-N 489.528 3.722 30 40 JHEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 9424317 IXEWGHRCYDCHSW-XMMPIXPASA-N 457.482 3.984 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 20561057 QELDAYDXUHGIPF-JVMOKEISSA-N 476.913 3.814 30 40 JHEB O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 95537697 ZWEUMCZZRMCVJD-UHFFFAOYSA-N 490.310 3.996 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 101318143 KIHFAHAYNDLOSQ-RRQHQGNBSA-N 464.996 3.637 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319296 KUOXBYDZBKICEP-LPIXQNDASA-N 485.675 3.994 30 40 JHEB COc1cc(NS(=O)(=O)c2ccc(N=Cc3c(O)ccc4ccccc34)cc2)nc(OC)n1 254835707 KCVCAPULIHSKGP-UHFFFAOYSA-N 464.503 3.904 30 40 JHEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2OC)S/C1=N\c1ccc(C(=O)O)cc1 409061688 ZWUJYGIKRVSDIE-BYFAHHBGSA-N 457.464 3.934 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1 781370 BXKXKYMYYIFCOU-GKVSMKOHSA-N 479.529 3.953 30 40 JHEB Cc1ccc2c(c1Br)/C(=N/N=C1\C(=O)Nc3ccc(C)c(Br)c31)C(=O)N2 788149 GBBGWUZLBNSJPH-UHFFFAOYSA-N 476.128 3.926 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 8817270 VSUXKMSDQIKUOQ-QFIPXVFZSA-N 464.953 3.974 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C 9046166 BJPTYRNTKBWATP-JOCHJYFZSA-N 467.566 3.681 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1 20219769 UJCRTUSHGVQQDG-DEOSSOPVSA-N 476.577 3.962 30 40 JHEB C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 20466486 VITHMHPUECHJCV-WVGCIGGVSA-N 451.611 3.738 30 40 JHEB biogenic,in-vitro COc1ccc(/C=C\C(=O)CCN2CCN(CCC(=O)/C=C/c3ccc(OC)cc3)CC2)cc1 22040098 UBGZRFOVNGZRIX-INWPEIIHSA-N 462.590 3.966 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975085 LPYDWTNCTWOUMG-OLRQPGBRSA-N 463.968 3.544 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1 102864927 AGJVWRRKCDYHQM-GHNGSUTGSA-N 466.291 3.874 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 408781627 DAVYQAFURFERNU-CPNJWEJPSA-N 450.878 3.756 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC(=O)O 408797242 QXFRIXRKMKCKRQ-HXUWFJFHSA-N 483.904 3.944 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 409353186 YXELJLMXLLHTPG-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2680749 WNJVXMAFXSSZTM-QFVBLGFASA-N 476.623 3.995 30 40 JHEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)oc12 8835773 KJTJQAYXQGJQNL-HSZRJFAPSA-N 476.529 3.742 30 40 JHEB COc1cc(OCc2ccccc2)ccc1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O 9034069 XQDDBEJMLHESFY-WHYXJLTFSA-N 494.551 3.885 30 40 JHEB biogenic N#Cc1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9549082 QNEVSRDDDIFZPK-UHFFFAOYSA-N 479.514 3.538 30 40 JHEB COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)c1 12273830 GRTOKUKAXIJRSN-UMIMOJHWSA-N 487.968 3.703 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 16741629 ZQYFALOTDQCFPJ-QJQUAVMFSA-N 479.529 3.785 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC 36037543 AYEJPDFKNCGRBC-USCONSEESA-N 497.569 3.699 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 101308489 XOOZXQZIEGNIMX-TUBZRUKKSA-N 472.485 3.689 30 40 JHEB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCN(C)C2 408583239 SUGWBNNUALULSX-UHFFFAOYSA-N 468.608 3.529 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 408724407 JVLYFMOBSMARMY-NHAABCMZSA-N 456.252 3.758 30 40 JHEB CCOC(=O)c1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)sc(C)c1C 408742673 RZOWBMUVPKKRCL-BMZJSHLCSA-N 463.968 3.961 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408912396 QPJZUJWJWATVFK-DEDYPNTBSA-N 450.560 3.958 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1 409407900 VYLVXIWIDHMFGJ-YKTUVVHCSA-N 497.910 3.646 30 40 JHEB COc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1cc2c(cc1C#N)OCO2 1421300 LWYXKICEIQPDEY-UHFFFAOYSA-N 476.470 3.813 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 8715654 QRCYXDYOTAHYFH-HSZRJFAPSA-N 479.485 3.832 30 40 JHEB COc1ccccc1CCN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N 13683947 GEYOILYOGVKHDL-UHFFFAOYSA-N 451.548 3.591 30 40 JHEB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C 14274750 KWWXYIDVBXHUEF-UHFFFAOYSA-N 487.563 3.740 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20132443 LUJBINAWIPTVCG-XMMPIXPASA-N 476.529 3.742 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147702 FUUDNTXLNRYOMF-NDEPHWFRSA-N 491.588 3.526 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCn2ccnc2)cc1 95483826 MCAJDKSBCIXLFS-HSZRJFAPSA-N 455.518 3.816 30 40 JHEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1 100149586 JQWKVUQUSXCLMP-OQKWZONESA-N 451.424 3.817 30 40 JHEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H]3O[C@@]132 100775204 XVVRRFBYFQNSIN-VDNQKGKNSA-N 450.623 3.843 30 40 JHEB biogenic O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 101311460 UOIPVWNJZYWCJE-MALQWJOCSA-N 472.485 3.689 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 102495729 FPSMHTLXRPNGMS-MRJHHRETSA-N 483.634 3.811 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C 102866262 GVZZRAAUOQHIDW-ZHHPLPSFSA-N 469.534 3.956 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1 102869861 PGHPQZFMOFFKMI-AYWGPLOBSA-N 452.551 3.945 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccccc2)c(OCC)c1 108177749 ASMKKARPERNCOO-FSJBWODESA-N 479.400 3.683 30 40 JHEB NC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br 408530602 MRHBVRMYXVAROA-NVNXTCNLSA-N 466.744 3.858 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408575452 WGULEAMIYGEKQJ-ZHUQFMPJSA-N 458.312 3.582 30 40 JHEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)O 408994071 YIDFSBQDYGIOGP-MFOYZWKCSA-N 484.892 3.515 30 40 JHEB O=C(O)c1ccc(COc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409405541 HRWVCHUKDHNNCE-SNHGZMDHSA-N 450.878 3.758 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1 4787896 INBQNYDSBYCKSP-NZCIYTFRSA-N 483.561 3.890 30 40 JHEB CCn1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 8965789 XNQHJAYEYGDSPC-UHFFFAOYSA-N 495.942 3.606 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1 9109875 QWRVZAFAQGXRSN-JBCNATCCSA-N 468.462 3.670 30 40 JHEB COCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222972 ZRQSSYZKKOBJBL-JJKYIXSRSA-N 469.545 3.514 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@]2(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F 9344408 APGDULYFNOTYSF-QFIPXVFZSA-N 493.507 3.538 30 40 JHEB Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)n(Cc2ccco2)c1C 9503983 HVUBHWLMWHOEJF-UHFFFAOYSA-N 475.549 3.613 30 40 JHEB C=CCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1[C@H]1COc2ccccc2O1 13013790 YNCSTPCJWXDQEX-HXUWFJFHSA-N 454.527 3.866 30 40 JHEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c(OC)c1 18198055 UGDQBCJGELIVBX-IZHWHUGBSA-N 462.506 3.728 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 20219534 JXDTUBKXGYXOKT-HSZRJFAPSA-N 450.535 3.790 30 40 JHEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc(Cl)ccc1O 20310344 IQJXZPQNISGZBF-FQEVSTJZSA-N 477.344 3.610 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1 32506326 YJWSOJIPHMNTLA-XFPTVMCVSA-N 484.521 3.558 30 40 JHEB CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@H]1c1cscn1 40157710 BPFCOLIGZGSBRE-GOTSBHOMSA-N 492.557 3.642 30 40 JHEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1ccccc1F 97942966 QOAXNQDEJQTTJW-RMKNXTFCSA-N 478.270 3.796 30 40 JHEB CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)s1 101667904 TUZVAEBFQJSODZ-VXLYETTFSA-N 483.369 3.956 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC 102010498 WOEREEYUBHDLOJ-JEWAVWJGSA-N 471.550 3.660 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 102857441 HMCNUSWIHTXPSZ-NPJIAGGLSA-N 478.589 3.928 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(O)c(OC)c1 102928535 AZRGBBORNQMMHE-OTQMSCLFSA-N 494.588 3.878 30 40 JHEB C#CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408567162 QAOCNBWZHMYXKL-SQMWVJLWSA-N 482.334 3.516 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC(=O)O 408912715 RAVCTQAUWQANKB-CFPRZNBBSA-N 484.530 3.959 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl 9042611 RHJUXSVHCDMVGZ-JBCNATCCSA-N 458.942 3.731 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccs1 9234600 MHZVJOXKVIRJDU-PGVNHDJNSA-N 452.580 3.858 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 12468645 HXBGDCGZFXDGAF-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB C=CCOc1c(Br)cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1OCC 12644517 DOSOMWIXIUMSBP-CIAFOILYSA-N 454.346 3.506 30 40 JHEB COc1cc(/C=C/C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc(Cl)c1OC 31778791 IAQHHFOAWAKPPO-BJMVGYQFSA-N 483.931 3.898 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2 32986289 XQMJUSOZYRDKSD-AWEZNQCLSA-N 468.510 3.877 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc1OC 33398523 OKCXOJINLJCMKU-DHDCSXOGSA-N 499.273 3.675 30 40 JHEB C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)NCc1ccc(C)cc1 35683070 YABFTSUZOGBZGE-SSEXGKCCSA-N 487.423 3.550 30 40 JHEB CCCc1nc(N2CCN(CC(=O)N[C@@H](C)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 97513863 BYCHIQZVRIVGJC-NRFANRHFSA-N 489.664 3.626 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 100974036 IVZVJXZVIQUGOO-WGGXDPCSSA-N 453.339 3.889 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1 101302165 CLRUKSZMUYDCLJ-KDAGDKNYSA-N 458.605 3.663 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 101313762 YXNDBZZRZNEVEA-ONDFOOFZSA-N 476.573 3.948 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 102722158 CQRVXLIHACMRNM-ZHHPLPSFSA-N 469.534 3.812 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c(O)c1 408739840 AVZUITBWQWCJTR-RVQTXVGNSA-N 452.717 3.575 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408964887 IGMMCOFXEYBGHW-DEDYPNTBSA-N 456.520 3.927 30 40 JHEB COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409306557 QWQSMKZGKYMBRA-UHFFFAOYSA-N 451.664 3.920 30 40 JHEB CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409344553 HHILFXJGRUISQH-NSHDSACASA-N 450.278 3.622 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C 409403702 IZINEJKDCWRFHA-BSWISCRUSA-N 493.947 3.816 30 40 JHEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)c1 1276760 OYZITLSLBLZZJC-VULFUBBASA-N 457.515 3.896 30 40 JHEB CC(C)NC(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 2191256 NHJVFTJDNKOQCK-OAHLLOKOSA-N 452.273 3.958 30 40 JHEB COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F 2347179 UHXDRWGRMOBQEE-HXUWFJFHSA-N 451.470 3.701 30 40 JHEB C=CCOC(=O)c1c(C)n(S(=O)(=O)CCCC)c2ccc(NS(=O)(=O)CCCC)cc12 8715476 JELFLHWBDCEDLN-UHFFFAOYSA-N 470.613 3.812 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C 9334486 QIZZMTYIWLEMIX-QFIPXVFZSA-N 476.533 3.592 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccoc1C 9795917 WFNXRAOCHIRIJV-UHFFFAOYSA-N 455.931 3.997 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C 13427124 VOBTXVDBKGCBRK-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 16741679 BMGGQCNAPXMEPQ-JOCHJYFZSA-N 451.519 3.980 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O 102856967 UDCUDRJTTUQYGQ-MRJHHRETSA-N 450.447 3.722 30 40 JHEB O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccc(Cl)c1 408534165 LOJLGLZCFLAQOF-CQSZACIVSA-N 467.650 3.546 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OCC)cc2Br)C1=O 409081771 HYPGPXDLAXYZDO-DHDCSXOGSA-N 484.368 3.814 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409230252 CSVRMZWORWPKDW-VCHYOVAHSA-N 455.308 3.871 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)cc1 1531255576 BQSDFTFNMJTVRH-KIQCMGJBSA-N 472.339 3.934 30 40 JHEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O 1531383048 VOCCIYPRDQHQLQ-CCVNUDIWSA-N 476.920 3.862 30 40 JHEB Cc1ccc(S(=O)(=O)O[C@@H](CCC#N)[C@H](CCC#N)OS(=O)(=O)c2ccc(C)cc2)cc1 1709218 KMOZKNBSFNAPHU-VXKWHMMOSA-N 476.576 3.759 30 40 JHEB C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1 3650894 BXNJDLCHTDIZDC-VHXPQNKSSA-N 492.560 3.848 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc(CC)cc2c1=O 9661937 KFSODIPRFUQGOV-UHFFFAOYSA-N 474.633 3.586 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)c(OC)c1 13691961 LSEJZTNOZXDBLJ-IBGZPJMESA-N 451.504 3.955 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1 20219335 CASDWZGKYWSXPE-DEOSSOPVSA-N 478.545 3.553 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)[C@@H](NC(=O)c3cccs3)C(C)C)n2)n[nH]c1=S 23099689 YBRBNAAEWVWBPS-HNNXBMFYSA-N 462.626 3.629 30 40 JHEB CCNC(=S)N/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 33393530 HGKUUMXSDOAPFF-UFFVCSGVSA-N 457.312 3.827 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 101313363 BMNRDEINCBKBED-AYWGPLOBSA-N 482.964 3.659 30 40 JHEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 102710858 SNQDLRBGIVNGSW-ZHHPLPSFSA-N 484.980 3.881 30 40 JHEB CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533648 OTISSVUPJCZLPE-UDJHPYLYSA-N 496.652 3.724 30 40 JHEB biogenic Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(Cc2ccco2)c1C 8734653 RIMKECKJQXOUGK-UHFFFAOYSA-N 469.427 3.929 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 8858440 XTMUUNYMVBTAFG-DEOSSOPVSA-N 482.552 3.915 30 40 JHEB N#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O 9492217 BEFHOXYYBVBGDF-SFHVURJKSA-N 476.537 3.789 30 40 JHEB C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@H]1COc2ccccc2O1 9603529 MYEQBLUZYSIFSA-GOSISDBHSA-N 492.540 3.919 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 12903892 HZWXWADGQRHUGN-JOCHJYFZSA-N 457.983 3.880 30 40 JHEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 27017997 URPOGFGLCFWOSC-QHCPKHFHSA-N 489.488 3.813 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 102694257 ISEXWFLEKFLIGO-MRJHHRETSA-N 480.473 3.644 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F 102746174 URWYXTZEXVNWHJ-MRJHHRETSA-N 453.445 3.682 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2 8993452 QWLGKCUJSPLBPO-NTGQDFKTSA-N 485.370 3.637 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9235746 QGBQSEUHGOXIJP-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 9292895 LGEGDUIPAWBGOV-QFIPXVFZSA-N 465.506 3.942 30 40 JHEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1 9471030 AJYFDMFALTYRJQ-QHCPKHFHSA-N 467.518 3.861 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13506358 PIEZCYLFBUYMFP-NRFANRHFSA-N 459.999 3.946 30 40 JHEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OCC 409007372 PRKVQAJUFWTGAC-UVTDQMKNSA-N 473.357 3.923 30 40 JHEB CCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 604403994 HRNUEANMXBWKCY-DEOSSOPVSA-N 465.550 3.905 30 40 JHEB biogenic FC(F)(F)c1ccccc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 8826672 SQLBMLFQBJBGCI-JFLMPSFJSA-N 457.460 3.785 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9007613 JQIKNIZHWYUUDS-HOGKFDNTSA-N 456.539 3.841 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9557493 WUHMWYPTZKHWBI-XRHLQHRESA-N 476.504 3.578 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 12468612 LXSNVSUZSLWFCC-OAQYLSRUSA-N 462.458 3.951 30 40 JHEB O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 20064448 XRLNQGFBONWYRI-OAQYLSRUSA-N 458.917 3.780 30 40 JHEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 36638762 GDMYZXLADIBHOK-CJYFHURDSA-N 458.605 3.913 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C 102516311 TYJGPCPYNJGRHD-OBVHCKHUSA-N 463.465 3.574 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)s1 224986191 LQOCCISWNOXHMC-UHFFFAOYSA-N 464.569 3.789 30 40 JHEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1 408721759 YDOMWGICYPRZKT-AUWJEWJLSA-N 450.270 3.963 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I 409096465 JTXFWAPLOMNRHK-OQLLNIDSSA-N 487.315 3.844 30 40 JHEB CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409774 WYGUNWUUSFCNFS-XJSUSFSXSA-N 495.757 3.574 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1Br 2619462 DBJZDHGCODXARF-UHFFFAOYSA-N 450.358 3.952 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 9313308 YKAHKPWCEQQGJL-FYPOKDMHSA-N 477.605 3.840 30 40 JHEB COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 9476636 YVUWPMHJCOWDIM-ITBPYLDQSA-N 461.264 3.872 30 40 JHEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)C1 9664328 DSEMXHQZOZUQJN-HZPDHXFCSA-N 489.981 3.674 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 18198242 DFWATMYSVFGIAM-RCDICMHDSA-N 477.477 3.628 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(CCC)c2ccccc23)cc1 27988036 ZYNUZQSEBFSRPS-MUUNZHRXSA-N 491.588 3.526 30 40 JHEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639296 CAZPOABLBMANJE-VTNSMKTPSA-N 465.822 3.894 30 40 JHEB COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1 102752191 LMRMNHZXSZFIKK-MRJHHRETSA-N 453.445 3.682 30 40 JHEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102892121 SHNSAQUWENWRIV-SBXHHDGASA-N 471.513 3.541 30 40 JHEB O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46 226047131 CXHIOPALQZANEL-HRFUZRPUSA-N 482.540 3.751 30 40 JHEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCC(=O)N1CCOCC1 409017738 VRYDEKVQJZHSQN-HZHRSRAPSA-N 495.601 3.831 30 40 JHEB CCOc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(=O)N1CCOCC1 409214835 YLJDSPBQTUONLJ-JFLMPSFJSA-N 480.590 3.704 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1 1451005 JOBUPLXWWCKAPW-NRFANRHFSA-N 450.447 3.792 30 40 JHEB CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4764873 JOAPYTHYJLHCID-YROCYRMSSA-N 485.577 3.668 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1 4766407 ZMPRRAIYBIUMFA-LMIFWLCCSA-N 483.561 3.890 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 8837600 AKRNRNMWPGIMDR-QHCPKHFHSA-N 450.535 3.790 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(Cc4ccco4)c3nc12 9190715 NKTILEKCIWTNAK-QUPMIFSKSA-N 469.888 3.865 30 40 JHEB O=C1CCCC2=C1[C@H](c1ccc(OC(F)F)cc1)c1c(n(Cc3ccccc3)c(=O)[nH]c1=O)N2 9508453 VXXVBPYDXXNKMO-IBGZPJMESA-N 465.456 3.751 30 40 JHEB C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccccc1Cl 13039923 UOWYJBGXBRFNDV-MRXNPFEDSA-N 463.003 3.880 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 20189520 IENNHOBQMKFTBO-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32507630 BUOLPBFYOLHSSY-FXSDRVPOSA-N 465.822 3.750 30 40 JHEB C=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21 100874452 RASYYAFJFXTPSY-ZZEZOPTASA-N 451.367 3.796 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102740299 HPWIMWCGCAYKLL-WOOAAIBNSA-N 463.515 3.563 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC#N 408771872 IVABUWYJSDKBRT-CXUHLZMHSA-N 484.306 3.643 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1 409242091 LRYNVTKRKPVBOM-SNSRFIGSSA-N 451.548 3.548 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 9042480 OVPNSBZURRHBNS-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C 9370459 UBOKQIZLCFWUPQ-GOSISDBHSA-N 479.514 3.733 30 40 JHEB O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 9443470 YKDOJANBFSWDDK-JLHYYAGUSA-N 489.981 3.786 30 40 JHEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC)c(O)c2)cc1 9613282 WPRHBTCCTCZKQK-LPYMAVHISA-N 472.479 3.564 30 40 JHEB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1cccc(C#N)c1 9713988 NVLTWPRUOBPMER-MRXNPFEDSA-N 478.530 3.569 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1cccc(O)c1O 12311784 OLHRVNJBTOJALA-SRZZPIQSSA-N 462.871 3.906 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)S[C@H]2CCCC[C@@H]12 13539828 WPVIHYLKEVGHBB-QUCCMNQESA-O 452.600 3.585 30 40 JHEB C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1 13806321 RNFXAPOQRJSASY-RNKNLRPYSA-N 485.996 3.933 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 33834285 KKKZJFPTHVGLFC-VZPUWSDOSA-N 485.577 3.667 30 40 JHEB CCOc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc(Cl)c1OCC#N 59104582 SXSBWNQRSNJZPY-VGOFMYFVSA-N 469.837 3.876 30 40 JHEB COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(Br)cc2)cc1 59566344 IWPCCUVZNANJAI-XDHOZWIPSA-N 486.318 3.878 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)NC1=S 408902337 NBZPVGGNFCHJFO-LFIBNONCSA-N 475.339 3.980 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccccc3)cc2Br)C1=O 409137312 WXSZHYVKDQOQSS-LICLKQGHSA-N 486.322 3.554 30 40 JHEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N 409298761 OFFBZWKFYDYYCU-UHFFFAOYSA-N 486.282 3.559 30 40 JHEB COC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C 2206005 CEUWBJIJTAFREJ-HAVVHWLPSA-N 476.356 3.944 30 40 JHEB COc1cc(OC)cc(N2C(=O)Cc3c2nc2nc(C)[nH]c4nc(N5CCCC5)c(C#N)c3c24)c1 2647470 ZGHXRCHSSULDHS-UHFFFAOYSA-N 469.505 3.524 30 40 JHEB C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8705247 WVBSPVNWPNBWEL-LJQANCHMSA-N 491.569 3.652 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9008985 JWQXLCHNROTGTD-QHCPKHFHSA-N 460.486 3.886 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1 9045692 DISFPRINZYQVAI-QHCPKHFHSA-N 462.525 3.850 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1 9271491 YBTKKPMGVCOVIR-COUQNMRISA-N 476.577 3.723 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9302135 WDGXYZFFVAVAHP-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(F)cc2)cc(OC)c1OC 9332162 GSOIVDFGTDSZOU-RCDICMHDSA-N 450.470 3.859 30 40 JHEB C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccc(F)cc1)CCCC3 12908809 DQBMLFNJTKPEIK-UHFFFAOYSA-N 455.580 3.560 30 40 JHEB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccccc3Sc3ccccc3C#N)C2=O)cc1 14118785 LRDZWTMCQCGVPJ-RUZDIDTESA-N 472.526 3.830 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl 16732462 IVHWLQUFVCNPQP-JOCHJYFZSA-N 470.953 3.649 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 17162764 APWKKSQNTHIQKB-HSZRJFAPSA-N 468.550 3.551 30 40 JHEB COc1cc(/C=N/Nc2cc(C)c3cc(Cl)ccc3n2)ccc1OCC(=O)N1CCOCC1 23224115 OIQJTWDORGJQJN-VULFUBBASA-N 468.941 3.889 30 40 JHEB CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1 100914959 MAIWVGLDMMNKHL-XPWALMASSA-N 485.496 3.646 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1C 102739559 VLZVBASHIQAHPQ-ASBZNUFUSA-N 465.531 3.887 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1OC 102879650 FLRWEMWRKOBKED-MOBKVPTQSA-N 455.507 3.561 30 40 JHEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 113834608 RIKVHIBSXXRCOX-BOPFTXTBSA-N 471.307 3.685 30 40 JHEB Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1C 408528338 AYSICRUWKRNBJK-MRXNPFEDSA-N 461.259 3.510 30 40 JHEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1O 408931740 POXMSAFEVMVBOW-FYJGNVAPSA-N 452.292 3.983 30 40 JHEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409309210 CYFPTWWIHNGVEK-UHFFFAOYSA-N 469.295 3.914 30 40 JHEB C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](OC(C)=O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 1082881192 NAEWXXDGBKTIMN-XYQMFITGSA-N 493.644 3.738 30 40 JHEB biogenic O=C1/C(=N\S(=O)(=O)c2cccs2)C(N2CCN(c3ccccc3)CC2)=C(O)c2ccccc21 6142887 XPDLUZUSNQCVSX-DAFNUICNSA-N 479.583 3.823 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 9086064 ZMRFCGOOUWPQRW-IBGZPJMESA-N 460.324 3.991 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Br)c2)cc1F 9969642 LCNXNYQFOPLUSG-GOSISDBHSA-N 464.287 3.558 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O 13807426 RFEXXKFFKLUVTR-OJAOSNPXSA-N 495.604 3.678 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O 19929339 FTWVLTNYPJHVBW-QHCPKHFHSA-N 468.550 3.638 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1 20310010 YXXGTZPZPCASLX-QHCPKHFHSA-N 452.551 3.938 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1ccoc1C 23943849 DMQRPPMNZKHVHL-QGZVFWFLSA-N 453.568 3.885 30 40 JHEB COc1ccccc1-n1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCCCC1 26614138 DPGHDDAKOZMKKO-UZUQRXQVSA-N 456.616 3.801 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32505148 KCAAEVPAGIMOND-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 39935987 HGHRKSJEJUZKJQ-UHFFFAOYSA-N 495.627 3.943 30 40 JHEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102374188 XHHLPWHQHSYHHF-AYWGPLOBSA-N 484.980 3.881 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)cc2)nc1C 102437350 FODJWFAJLLGZDF-LFVOPCPISA-N 494.525 3.887 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cnn1-c1ccccc1 102861906 PONZPWWJEAWHKY-AYWGPLOBSA-N 462.525 3.693 30 40 JHEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cccc1OC 408531380 MWRGEWRLVJVJBQ-GRSHGNNSSA-N 468.487 3.664 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Br)ccc21 408575973 LYALARSTPRNJBK-UHFFFAOYSA-N 489.757 3.990 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 408702799 RBLXDEMBHSSRBD-FQEVSTJZSA-N 469.450 3.896 30 40 JHEB CCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409170163 UKQMBTCYJUGUOF-RAFWRMIMSA-N 451.548 3.792 30 40 JHEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409350440 RWHMUCOGYFXTMM-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB COC(=O)COc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402692 FUPXOYVDPSBCEU-UHFFFAOYSA-N 473.485 3.515 30 40 JHEB Cc1c(NC(=S)N/N=C(\c2ccccc2)[C@@H](O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 5941557 HFHGWSJOVUGUJG-ZIQTWHDPSA-N 471.586 3.909 30 40 JHEB COc1cc(/C=C/c2n[nH]c(=O)c(C#N)c2C)ccc1OCC(=O)Nc1ccc(Br)cc1 9703787 MKDYSYYRJBBYHQ-YCRREMRBSA-N 495.333 3.909 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1 40160261 VRFCXCFVHIBBEI-UHFFFAOYSA-N 495.513 4.000 30 40 JHEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2CC)cc1 100973007 MLUYEXAJNIDFCD-RSTPCFTMSA-N 459.593 3.595 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1 102862827 QDDBRAIIPNYGOP-AYWGPLOBSA-N 468.550 3.521 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 102876588 JLHXWWBUFBZBCE-ZHHPLPSFSA-N 460.486 3.729 30 40 JHEB COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408535964 PHELAZPNGRHHQD-ZDUSSCGKSA-N 450.676 3.713 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC 408565353 BUABIOOSZQSWQY-KKNBWQJFSA-N 457.914 3.872 30 40 JHEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCC 409142331 KUEPZJMFENXNGG-MRXNPFEDSA-N 466.328 3.711 30 40 JHEB C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(C)(=O)=O 409406246 BBTVQJZGXMPQDZ-UHFFFAOYSA-N 455.580 3.953 30 40 JHEB C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc3c(c2c1=O)CCCCC3 3318829 VKCQRJIHMKMOQT-UHFFFAOYSA-N 480.615 3.990 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 9110496 LOCRGLFLEYZWRZ-DEOSSOPVSA-N 498.551 3.532 30 40 JHEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O 9244345 VWYKVENLYHHIAK-NXLSWJSLSA-N 482.577 3.809 30 40 JHEB COc1ccc(CNC(=O)C[C@H]2S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 10474436 ZSWGOLULJKFURR-PXUAQAEJSA-N 453.564 3.512 30 40 JHEB C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10807832 NVZNJVHGSUZBTL-HNNXBMFYSA-N 475.954 3.570 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2CC)cc1 12628613 ZIYJGHZSSNMJDV-OAFDPHIXSA-N 455.536 3.852 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 15920417 GAMCFMVKUIUBRS-QHCPKHFHSA-N 450.491 3.721 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 33643121 XKNKDKXAMCYBQW-GIJMVEMTSA-N 463.621 3.966 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)c1 61991197 BHDFYQPSESKSJM-IMFPBUQOSA-N 454.611 3.733 30 40 JHEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCC(=O)OC 408798583 WBKQPSZTAKFCHA-OBVMKBCJSA-N 470.503 3.569 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 409359643 XDQQFDRHZBPXSN-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 8740955 CAHPKUKEWBCLRQ-XMMPIXPASA-N 464.562 3.774 30 40 JHEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 8748360 NAVLTQMAMSBLKH-MRXNPFEDSA-N 455.429 3.702 30 40 JHEB C[C@@H]1CN(C(=O)c2cccc(Br)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 9245301 OKCYSJRSXKJLCV-IUXHBZJFSA-N 482.425 3.965 30 40 JHEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F 13728669 HOWMOYSXJNSKBW-NRFANRHFSA-N 453.445 3.839 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1 20309629 BWWPLEKPHNABMH-QFIPXVFZSA-N 452.551 3.838 30 40 JHEB C=CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 33347472 RNLONPWYHCGMNT-BOPFTXTBSA-N 490.322 3.635 30 40 JHEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Br)c(N2CCOCC2)o1 59247835 DVFHGJUQWXYAIR-GDNBJRDFSA-N 452.305 3.909 30 40 JHEB CC1=NOC(=O)/C1=C\c1cc(I)cc(I)c1OC(C)C 96193636 LSEPBOSCFQUBOE-WZUFQYTHSA-N 497.070 3.999 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc4ccc(F)cc4[nH]3)C[C@H]1C)C2=O 604404560 POQYNQSNSKFILM-JNDILOIQSA-N 485.899 3.969 30 40 JHEB biogenic C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCCC3 3326987 LGAYZIQGVMVPDT-UHFFFAOYSA-N 467.572 3.829 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC#N 8695501 LDIZUBMTSYTCAZ-YZSQISJMSA-N 458.526 3.962 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc12 8837326 MOEZWWDKXQRGTL-AYWGPLOBSA-N 476.529 3.504 30 40 JHEB CCc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9076479 CYZNBCAFINMUMG-XZXPPUMWSA-N 460.574 3.949 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9209520 SXVZQNXCRDBTDK-QUPMIFSKSA-N 475.936 3.650 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1 12567520 QLRTWFRMSCSNCN-UHFFFAOYSA-N 494.642 3.975 30 40 JHEB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1-c1ccccc1 15759994 IZEGXVAULRNIRC-OUKQBFOZSA-N 474.586 3.512 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)cc1 16741544 RXKOEVOVPGPZFL-XMMPIXPASA-N 480.561 3.777 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 32634567 RPBLUUIKJJJNIO-UGJKGHESSA-N 479.421 3.683 30 40 JHEB C=CCn1c(=O)/c(=C2/C=Cc3cc(C)ccc3N2CC)s/c1=C1/C(=O)N(c2ccccc2)N=C1C 100509384 CKOIYKSEIJAHAI-FDOHSFPPSA-N 482.609 3.639 30 40 JHEB COc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101307443 OSVSZCXVCDXOKE-PPFPCCQSSA-N 464.996 3.583 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl 222309603 IIFVFNBDUIKLQB-YKXIOBDJSA-N 450.878 3.774 30 40 JHEB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)c1 226060828 UZEIEOSQQDJSFA-UHFFFAOYSA-N 479.558 3.599 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc2cccnc12 408744066 YOBVSMHRXWOLBD-QCXKMSLLSA-N 453.321 3.764 30 40 JHEB N#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 408749593 HYTXWXYKPMZNNJ-GXHLCREISA-N 455.066 3.863 30 40 JHEB COC(=O)COc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)c1ccccc12 408797303 QUMXPZADNDNYIY-FQEVSTJZSA-N 498.329 3.742 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408882784 QWOGTVHXWIMZEZ-LPYMAVHISA-N 486.462 3.925 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)cc1 409336279 RIMSYNWVAIGRGP-CYBMUJFWSA-N 458.312 3.846 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1F 409358636 MUNZKOHEGYTMDB-UHFFFAOYSA-N 464.409 3.619 30 40 JHEB Cc1ccc(NC(=O)Cn2cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c3ccccc32)cc1 409409236 UQWVPHIHZGCRFB-AMIJONBRSA-N 452.514 3.729 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccccc2OCC)C1=O 686500 GOQLZLIZLJWONR-RGEXLXHISA-N 453.516 3.955 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc3ccccc23)cc1 8926814 PSXCXBHUJCBZAE-RUZDIDTESA-N 472.541 3.759 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(Br)cc1 13038133 WVVURWIOHYPHEN-UHFFFAOYSA-N 450.358 3.952 30 40 JHEB C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21 13592456 ABRCIZNUNFFRMD-ARBPTSGCSA-N 474.007 3.619 30 40 JHEB COc1ccc(Nc2nc(N/N=C/c3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1 15133640 BLUWWHMOANPRST-VULFUBBASA-N 473.459 3.925 30 40 JHEB Oc1ccccc1/C=N\N=C\c1cc(I)cc(I)c1O 16919798 MPSQXPPZTDGJLS-ZZDPWUPLSA-N 492.054 3.760 30 40 JHEB C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2ccccn2)CC1 18244371 OPAKTYXIBRZSID-IBGZPJMESA-N 459.594 3.694 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100972658 FXNQSUDWJPVHTO-IHIJCHFRSA-N 469.947 3.517 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C 101303545 PAWVDKJCZKRXIB-DGJSXLQFSA-N 464.996 3.501 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102562712 DLKXHWXSADNOSV-MOBKVPTQSA-N 479.920 3.820 30 40 JHEB COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23 238744154 JZIQWNPPBKFOPT-LHOLIAKASA-N 466.530 3.743 30 40 JHEB biogenic,in-vitro CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC(=O)O 408797240 QXFRIXRKMKCKRQ-FQEVSTJZSA-N 483.904 3.944 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC#N 408853760 RHGZRHPTEOUEHE-CXUHLZMHSA-N 484.306 3.643 30 40 JHEB CC/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C(=O)N1CC 408929635 LXIREOHZTUIREB-HIZUVTEDSA-N 492.189 3.987 30 40 JHEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC#N)C2=O)cc1Cl 408992603 UHDUKPXDLRYBCX-DHDCSXOGSA-N 474.698 3.980 30 40 JHEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O 409073021 FUGBTINRKXODQA-UHFFFAOYSA-N 476.323 3.622 30 40 JHEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 409098304 OGDWYMCCDXVELF-RQZCQDPDSA-N 482.352 3.848 30 40 JHEB N#Cc1ccc(Cl)cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O 409296217 SLMRGOPZMANIJL-SFTDATJTSA-N 474.856 3.536 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(O)cc3C(=O)O)C[C@H]1C)C2=O 604405345 RFYPKHPKGXXZLO-WYVULQQZSA-N 473.865 3.680 30 40 JHEB biogenic C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)s1 2639628 BECLWJKLZFMJKV-UHFFFAOYSA-N 476.605 3.902 30 40 JHEB COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 9439102 WWRPYVDZSMGKQS-ZABCRHKISA-N 472.523 3.519 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nnc12 12427432 QCQGZVRTFFKRSW-HXUWFJFHSA-N 491.548 3.683 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccncc1 14023083 XVSDULOGXVACML-UHFFFAOYSA-N 474.546 3.780 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 17945993 CNXPCZULKUSFFQ-SNAWJCMRSA-N 462.911 3.950 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20230103 BKQAMHJVGXVJKQ-QFIPXVFZSA-N 467.522 3.914 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 20411593 RNIKNWMWTTVFBD-QFIPXVFZSA-N 480.517 3.599 30 40 JHEB biogenic C=CCNC(=S)N1[C@H]2CCCC[C@@H]2NC(=O)[C@H]1CC(=O)Nc1ccc(Oc2ccccc2)cc1 222123753 YFTWRVRQHXXSJK-RJGXRXQPSA-N 478.618 3.980 30 40 JHEB CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC 408538891 QZFPOIMHUKJAIU-UHFFFAOYSA-N 453.333 3.946 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2[N+](=O)[O-])c1 408702819 RRMVTVQMBYUKJB-OAQYLSRUSA-N 454.479 3.997 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409034424 NMXUHPLLWXIIKW-UWHKDJRJSA-N 474.429 3.682 30 40 JHEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12 409326251 IZQXOYNWCDETFS-CQSZACIVSA-N 480.366 3.995 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1 409336282 RIMSYNWVAIGRGP-ZDUSSCGKSA-N 458.312 3.846 30 40 JHEB CC#CCC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 575419779 PSNZNYAXJNHOCV-FQEVSTJZSA-N 479.544 3.703 30 40 JHEB CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@H]3O[C@]34CC3(CC[C@]4(C)[C@H]21)OCCO3 4744135 RIHYEPXTXIUQGL-JTHJZYRUSA-N 476.610 3.824 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8905017 FHKZWKNDEKCPIG-QHCPKHFHSA-N 461.518 3.959 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1 9071117 XIRDYZGPAIBNRI-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB CCCCOC(=O)/C(CCC(=O)O)=N\Nc1nc(-c2ccccc2)nc2c1COC(C)(C)C2 9234609 GVKYJZPGNTUULM-IMRQLAEWSA-N 454.527 3.971 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 32507280 CFSKIUPRTIOGTG-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1 32507583 IKWGIDGSMZHWMF-GAMBYUGMSA-N 484.521 3.738 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC 35087362 JPBKBUYEWHMOOJ-XORNHQRDSA-N 485.577 3.668 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 102876917 KEQYUBOOQVUYJG-FIMCBBJJSA-N 451.519 3.867 30 40 JHEB COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 409005914 GMILVRKAGVZSPV-CFRMEGHHSA-N 495.448 3.984 30 40 JHEB CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(OC)c(CSc3ncccn3)c2)cc1 9120125 CNIDBHUVUOGIAV-PCLIKHOPSA-N 472.592 3.879 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9244328 XALQQUDEOIVMKF-HSZRJFAPSA-N 498.576 3.641 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1OC 20130685 HZLFSNPRZCPHLW-JOCHJYFZSA-N 483.521 3.532 30 40 JHEB N#Cc1ccc(OC[C@H](O)CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 24829603 SKSIRJAVVMQZSC-GOSISDBHSA-N 465.556 3.803 30 40 JHEB C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc2c3c(cccc13)CC2 59417935 BOJVTKVNVRLWGW-UXHLAJHPSA-N 457.582 3.786 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C 102534573 YXUCJMGWYXTQHU-HFEWCJDKSA-N 477.492 3.964 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1OC 102890278 QECQTVFRNNNNIS-ZHHPLPSFSA-N 482.577 3.722 30 40 JHEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C 408589622 MGEWQAVVZXSLAQ-SCBRLKRSSA-N 457.530 3.658 30 40 JHEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCOC)C2=O)cc1OC 409145215 PTGQFPKHQALZCD-UVTDQMKNSA-N 475.304 3.547 30 40 JHEB CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1 409237291 JIHNVYDOELJLOQ-HMVJOEOJSA-N 495.601 3.565 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1 2624589 SNJZLMPYSGRIKN-UHFFFAOYSA-N 450.516 3.727 30 40 JHEB CC[C@H](SC1=NC(=O)[C@@H](c2ccccc2)C(=O)N1)C(=O)Nc1sc2c(c1C#N)CCCC2 3666229 RYSMHDGOTOVGIN-INIZCTEOSA-N 466.588 3.745 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)c(OC)c1 32604100 QZBMBRXVFINMKI-UHFFFAOYSA-N 454.508 3.608 30 40 JHEB CSCC[C@H](/N=C(\O)N1CCn2c1nc1ccccc12)/C(O)=N/[C@@H](C(=O)O)c1ccccc1 82059026 VNEKXOPNBTZWCO-PKOBYXMFSA-N 467.551 3.674 30 40 JHEB biogenic O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)C(=O)N[C@H](c1ccccc1)C1CCC1 84522128 PJVOPNYMYHHEPP-HSZRJFAPSA-N 482.606 3.534 30 40 JHEB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1 226050204 XUSRBCOWZOWOJR-QGZVFWFLSA-N 461.971 3.844 30 40 JHEB O=C(O)c1cccc(COc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409408048 OSHCYURQIBBINU-LATRNWQMSA-N 495.329 3.867 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1OC 9046353 ZZOWZMGBEFCKDP-MOBKVPTQSA-N 452.551 3.776 30 40 JHEB Cc1cc(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)ccc1Cl 13141736 QAXZBGJGFGDSIT-GJGNJIHCSA-N 482.027 3.929 30 40 JHEB C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21 13898036 NZOGZTJIRJYUSA-IBGZPJMESA-N 463.125 3.652 30 40 JHEB O=C(/C=C/c1ccc(Br)s1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 15887034 UCJARDXCYZUCPG-VQHVLOKHSA-N 454.371 3.633 30 40 JHEB CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(N(C)C)cc3)C2=O)cc1 17780859 DMEURRWKWQIFHP-QZLJHNFXSA-N 467.595 3.855 30 40 JHEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 19681050 OZVPSYUSJBLZSB-PTGBLXJZSA-N 457.577 3.807 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC 19938499 NNHVTZQDNHLSSE-VOIUYBSRSA-N 480.561 3.557 30 40 JHEB N#CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 23149992 ICJUNHSLVPGFRO-UHFFFAOYSA-N 467.469 3.647 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 34889494 ATEILKUAGIBGBG-AREMUKBSSA-N 484.581 3.970 30 40 JHEB Cc1nc(C2(NCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)CCCC2)no1 58129071 NOBZIZRVODESGT-UHFFFAOYSA-N 450.518 3.853 30 40 JHEB CNC(=O)C[C@@H]1S/C(=N/c2ccc(C)c(F)c2)N(Cc2ccc(N3CCCC3=O)cc2)C1=O 97029931 ZKUCZRGYWNOTKJ-QJOKQGFGSA-N 468.554 3.529 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O 102559408 SJPWJSOQEIUQRL-HMJGNGCJSA-N 471.550 3.746 30 40 JHEB COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(C)cc1 105436241 WWRPYVDZSMGKQS-CWJYSFMFSA-N 472.523 3.519 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 224027797 SUXJENBFEQELSN-UHFFFAOYSA-N 494.595 3.798 30 40 JHEB N#CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409034722 NXHDDRGSRDZWAO-HCDFXORVSA-N 469.098 3.907 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409093871 BFRQSJZPONENTJ-PXLXIMEGSA-N 473.529 3.666 30 40 JHEB O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 8859224 PJZDSXTZZQUBLV-WOWGLZSGSA-N 485.465 3.529 30 40 JHEB CNC(=O)C[C@H]1S/C(=N\c2ccc(C)cc2C)N(CCc2ccc(OC)c(OC)c2)C1=O 12786133 SNAYDXIGBILCGP-MONKAWABSA-N 455.580 3.631 30 40 JHEB Cc1ccc(N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1Cl 17838121 FWDXOWQXTWCOMM-MHWRWJLKSA-N 457.877 3.796 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1 32507597 KZACDNHAJGIISE-QVYPKILJSA-N 485.414 3.846 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC 102009673 KDURLVCWLAKEBY-ZQQNNKCXSA-N 483.561 3.803 30 40 JHEB COc1cc(/C=N\Nc2nncn2N)cc(Br)c1OCc1ccc(Cl)cc1Cl 408731230 YYUYFYRZOGWSTM-HOEBFWFUSA-N 486.157 4.095 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC 409057090 UAEGTLXSOCHKID-ZHZULCJRSA-N 466.559 3.970 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1 1531101639 UJOUKBDUBMHZDP-ZGUVFNMESA-N 488.338 3.854 30 40 JHEB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O 2630456 SFOGRFHSTUGXBN-QHCPKHFHSA-N 454.527 3.824 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1ccc(Cl)cc1 2651748 XZMSCNJTAJDAGO-UHFFFAOYSA-N 492.026 3.766 30 40 JHEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCOCC3)n2)c(Br)c1 6195211 HKUMREIRIAEYEK-OEAKJJBVSA-N 468.359 3.969 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 8836660 XMPMBEFDLWBRRI-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1 8926680 VPMYOGDOZNOJKR-RUZDIDTESA-N 494.563 4.000 30 40 JHEB C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccccc1F 9263145 CYAPXTDWNLWVHU-AWEZNQCLSA-N 464.526 3.623 30 40 JHEB COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl 9553576 AHPUNHOCEPCJQE-HCBMXOAHSA-N 469.716 3.939 30 40 JHEB C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 15016102 BPWCNRAEXBNLJK-OAQYLSRUSA-N 479.474 3.898 30 40 JHEB O=[N+]([O-])c1ccc(O)cc1/C=N\Nc1nnc(N/N=C/c2cc(O)ccc2[N+](=O)[O-])c2ccccc12 17418659 NTRJOZTVAXZEPC-QEUMEHMPSA-N 488.420 3.749 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 20329042 UAWJAXOMQDCOMK-NRFANRHFSA-N 456.564 3.830 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 36037732 ZXTHEULJPWVCSJ-YSGRDPCXSA-N 455.507 3.821 30 40 JHEB CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101388215 WYFGGVSUGAVBJA-OPQQBVKSSA-N 498.367 3.542 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC 408856654 KLTZYXUMFGPHDM-OVCLIPMQSA-N 485.290 3.581 30 40 JHEB C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 408878185 XQWZHNQUBRTSLC-RGVLZGJSSA-N 459.749 3.988 30 40 JHEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O 1531383371 HEIMWEGILCOVQI-OCSSWDANSA-N 482.540 3.937 30 40 JHEB C=CCN1C(=O)/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2cc(Br)ccc21 2395050 GDCZWPXHVOUKBS-MSUUIHNZSA-N 499.777 3.684 30 40 JHEB COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1OCC#N 9985401 LDWJCAVIBDKAHX-DHZHZOJOSA-N 469.563 3.733 30 40 JHEB C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@H](C)c1ccccc1 12353425 OSIYOWVQLPIJKZ-GOSISDBHSA-N 470.620 3.853 30 40 JHEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1 19707286 FUHHWSCOZHZWCB-UHFFFAOYSA-N 456.546 3.951 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1 20219430 GTBOSYIGLQPPQR-QFIPXVFZSA-N 464.518 3.980 30 40 JHEB COc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1S(=O)(=O)N(C)C 28853274 URLDIAHIERYCPU-AWEZNQCLSA-N 476.624 3.587 30 40 JHEB C=CCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1 28963996 NINBLJWGVKYZGK-AWEZNQCLSA-N 450.973 3.967 30 40 JHEB N#Cc1ccccc1COc1c(I)cc(CO)cc1I 34772860 WYOSSXBTWAAYCB-UHFFFAOYSA-N 491.066 3.839 30 40 JHEB C=C1[C@@H](O)[C@@H](/C=C/C[C@@H](C)CCC[C@@H]2CCC(=O)O2)[C@@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@@H]2[C@H]1C 36372344 VJQJWFGRYRQFRH-PYSRPCEMSA-N 481.633 3.716 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Br)c1 102883384 XDTJUVXEQJDYPK-PGVNHDJNSA-N 497.393 3.779 30 40 JHEB C#CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1[N+](=O)[O-] 408567161 QAOCNBWZHMYXKL-NQAVQENRSA-N 482.334 3.516 30 40 JHEB CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC 409125267 DRNQFYVKAAFBOV-KRWDZBQOSA-N 466.328 3.711 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409352449 YXEHQVMIGUAIMX-UHFFFAOYSA-N 471.970 3.787 30 40 JHEB N#CCn1c(COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)nc2ccccc2c1=O 9285572 HUDZALAOEPWTGL-UHFFFAOYSA-N 461.478 3.566 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9403374 WTRVPERZVWNLNV-HJPURHCSSA-N 450.535 3.549 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc21 9683494 GUHHENIKAVHYGW-INIZCTEOSA-N 458.609 3.900 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1CC 10002567 IZXBWHGBEHACFN-UHFFFAOYSA-N 495.605 3.705 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)n2c1 11179575 HHMGZGYCEAIRPH-KGENOOAVSA-N 499.662 3.733 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(F)cc2)cc(OC)c1OC 13540685 GSOIVDFGTDSZOU-JLCFBVMHSA-N 450.470 3.859 30 40 JHEB C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)C[C@@H](C)O1 13769013 GHQKOPJQEGSZAA-ZHBLNATMSA-N 458.540 3.700 30 40 JHEB C#CCOc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Br 408569408 WQALNHLZUWPFOL-NQAVQENRSA-N 482.334 3.516 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1C 409404051 JXKXNWVOUVIXNN-PCNTZYQVSA-N 493.947 3.816 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 1423012 NTZSCVBZMHMKHB-XPGWFJOJSA-N 455.507 3.821 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nnc12 3294196 HXHYWLHEOUOVTK-UHFFFAOYSA-N 474.590 3.951 30 40 JHEB C(=N/Nc1nnc(N/N=C/c2ccc3c(c2)OCO3)c2ccccc12)\c1ccc2c(c1)OCO2 8398597 BPNMIZMKXIHORY-KOZSXFMUSA-N 454.446 3.979 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 9044976 ALDOSTUTTVAUKP-AYWGPLOBSA-N 466.578 3.985 30 40 JHEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 9443914 UQPPVOMERWAGII-MQJFURQDSA-N 454.508 3.734 30 40 JHEB COc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)c1 9850477 AYNMKNWUJUNNOK-BWORXHKJSA-N 495.342 3.890 30 40 JHEB COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1 12490998 YYCNMRGMZROVGP-CCEZHUSRSA-N 450.535 3.617 30 40 JHEB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)c(=O)c23)cc1 12567597 MBILIDNZPKMWCW-UHFFFAOYSA-N 483.597 3.650 30 40 JHEB Cc1ccc(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1C 12638120 OGNVHJBRGWVWLK-ANZZGNCFSA-N 461.609 3.584 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1-c1ccccc1OC 14115713 ASAYJKJGCYMLIK-UHFFFAOYSA-N 480.590 3.834 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1-c1cc2cc(Br)ccc2o1 19852392 AUUUBPMPQDGFIA-UHFFFAOYSA-N 476.400 3.506 30 40 JHEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3cc([N+](=O)[O-])ccc3O)n2)cc1 23550216 KJWHNJQPQUPCPP-MSXFZWOLSA-N 476.453 3.889 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1OC 96335817 RDUXOTDYYSKTMZ-FQEVSTJZSA-N 466.515 3.947 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 100879768 JPGIZRDFORGMQJ-JROKQLJMSA-N 465.394 3.673 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101313104 SCHHRGAJPZTFIY-LEZRNDCRSA-N 493.448 3.910 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 102602728 SKFKQSXKRVHADS-NHFXJNLRSA-N 479.514 3.643 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1 102681877 XNQFYEOFVCUMCJ-XKACAACRSA-N 463.515 3.805 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)c1 102698950 RPHWMKUDWAQQHY-YDJIHCHBSA-N 450.447 3.635 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC[C@@H](C)c2ccccc2)S1(=O)=O 224587012 FHFYYDIGHASRPB-MRXNPFEDSA-N 456.564 3.691 30 40 JHEB COc1ccc(N(Cc2ccc(C(=O)NCCS)cc2)S(=O)(=O)c2ccccc2)cc1 408720831 FBAFZPMKUKHZCG-UHFFFAOYSA-N 456.589 3.750 30 40 JHEB C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O 408832274 QJZQINCCWWCVPO-WLGHQHAYSA-N 474.582 3.541 30 40 JHEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409074563 VKGWYBRIWNFJIC-ZHZULCJRSA-N 482.558 3.806 30 40 JHEB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sccc2C#N)c1 3307519 MBMFRUQAQPSKSF-UHFFFAOYSA-N 489.962 3.894 30 40 JHEB COc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc1OC 8819433 RLUZRSLNHHDCNK-ZHZULCJRSA-N 467.572 3.852 30 40 JHEB C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1 9562799 YMFSQFMXTPAWSR-SFHVURJKSA-N 450.495 3.935 30 40 JHEB COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 12273794 SMBRCAHQDKBEFR-DDFINKLASA-N 487.968 3.703 30 40 JHEB CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(C(=O)OCC)cc2)S1 12628230 QHGDAZQRUIZIAP-VGTHCDORSA-N 499.589 3.538 30 40 JHEB COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c2=O)c1 13806116 XPFBCZBTEUCYKR-CZRYGKRYSA-N 481.577 3.666 30 40 JHEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 28295067 GTOZDWJBFDBPIP-ZTBJCTOSSA-N 470.532 3.788 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OC)c2)cc1 102871079 VPDGYCUNUPIOLH-SBXHHDGASA-N 482.577 3.953 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(O)cc2)nc1C 102931895 KOENGOYYNOXSPD-GHNGSUTGSA-N 464.499 3.960 30 40 JHEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408774414 WFZXFUHMCUSDQT-FQWPPLDYSA-N 478.545 3.502 30 40 JHEB CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OCC(N)=O 408870204 TYSQVLCZKBIADX-SXGWCWSVSA-N 494.342 3.743 30 40 JHEB CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc([N+](=O)[O-])cc1OC 409052214 GUOOFNWWTJJUCQ-BYFAHHBGSA-N 457.464 3.934 30 40 JHEB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 409345488 JDWZTXBUIUDFQA-UHFFFAOYSA-N 480.619 3.848 30 40 JHEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccccc1 409353903 UKHPQMPGZCENJS-UHFFFAOYSA-N 493.317 3.764 30 40 JHEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 1531384706 LUXDZCQLYSBJNC-ZXSUQFSISA-N 473.485 3.815 30 40 JHEB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(C(C)C)cc2)Nc2nnnn21 1438452 BSNPIKQGJTXDSR-GOSISDBHSA-N 482.338 3.993 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC 4766106 MMUKTECHWONOGB-NZCIYTFRSA-N 483.561 3.803 30 40 JHEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 8817271 VSUXKMSDQIKUOQ-JOCHJYFZSA-N 464.953 3.974 30 40 JHEB C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9210217 RZKIQNPQSCZRNY-NDEPHWFRSA-N 490.556 3.777 30 40 JHEB COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C[C@H]2CCCO2)cc1 9766934 NTHBQDDPQTWASN-QGZVFWFLSA-N 455.565 3.797 30 40 JHEB Clc1cccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1 12350484 KGIRYEIQJBQVLB-PCLIKHOPSA-N 468.945 3.509 30 40 JHEB CCN(CC)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1 12601170 JVIIJRVKTBGUJL-PXLXIMEGSA-N 463.560 3.623 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14139699 NYMKAFSXOTYKKH-UHFFFAOYSA-N 479.583 3.983 30 40 JHEB Cc1cc(NC(=O)[C@@H](C)SC/C(O)=N/c2cccc(S(=O)(=O)N3CCCCCC3)c2)no1 15315411 JHGNNPJNSTUSHU-MRXNPFEDSA-N 480.612 3.896 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 19857975 NTZSCVBZMHMKHB-YSSFQJQWSA-N 455.507 3.821 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1 32506501 FLRCJNFRFKWRQO-PKBLUPHSSA-N 497.411 3.741 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 100428078 ICJWJRAPLJYSJK-YDJIHCHBSA-N 468.918 3.614 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 102008977 RJGYGRAMFSJMLH-JPJOULJCSA-N 477.941 3.620 30 40 JHEB O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1 102655051 TWAQKTCGCQVGMU-UHFFFAOYSA-N 497.064 3.844 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102737052 SRRBFRJTDOSBMX-LEQIOXTRSA-N 488.500 3.627 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccc(OC)c1OC 102869608 UMZCLXKCCSSDEI-HOGKFDNTSA-N 469.534 3.807 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)N(CCC(C)C)c3ccccc32)c([N+](=O)[O-])c1 102983393 BNOVJMIXRABPOQ-YYDJUVGSSA-N 487.582 3.834 30 40 JHEB CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 217926315 PUTYMUPCTAJNCA-BBTUJRGHSA-N 453.919 3.881 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 225549345 AIRZVTKFMQTZAU-CQSZACIVSA-N 473.045 3.650 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409344952 KGHGTSYUGQDFKJ-UHFFFAOYSA-N 492.630 3.937 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409353755 QVYNEFHQDJAUNL-UHFFFAOYSA-N 493.589 3.610 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccccc1 409405657 PAROPDPKRGMLOH-QXVOXHNYSA-N 485.540 3.582 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2410928 OHPZQAFLVRZONR-DHRITJCHSA-N 491.554 3.730 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1 8442702 BJNIVGNMIYRVPH-XNTDXEJSSA-N 471.604 3.584 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1OC 9045107 SJZFSSBPFDYUAD-JBCNATCCSA-N 456.514 3.606 30 40 JHEB Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1 9344428 IMFCSUUOISDZJI-SVOCCOSCSA-N 451.551 3.658 30 40 JHEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(F)cc2)cc1 9850894 QVDASDFLEZJAJI-ZFKOLIOCSA-N 456.495 3.865 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 102531254 MVDCMKSCLIWQLS-LFVOPCPISA-N 460.324 3.916 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1OC 102932606 ORZBYUZTVSGAPP-MRJHHRETSA-N 458.942 3.731 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br 409127261 CDHSXCWFPXKNEP-UKTHLTGXSA-N 475.158 3.906 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NCC)ccc1Cl 3500655 SMTSVACFRRYCJJ-UHFFFAOYSA-N 471.362 3.668 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 8718087 XUVDFLUGXKVNCB-GOSISDBHSA-N 455.536 3.626 30 40 JHEB C=CCc1c(OCC(=O)NC[C@H]2CCCO2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764751 IZASCCMIWCETGH-QGZVFWFLSA-N 467.525 3.994 30 40 JHEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 8857657 KMYHQOJJUKVBNW-QFIPXVFZSA-N 468.575 3.614 30 40 JHEB Cc1ccc(Cn2nc(C)c(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2Cl)cc1 9315370 DFCHZXGODGXNQR-UHFFFAOYSA-N 461.909 3.792 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 9973081 STWHQTXQXTWHIW-ZVNQHRATSA-N 470.595 3.982 30 40 JHEB C[C@H](Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 12597515 FYUFLANNWIZTCJ-WASCAKKMSA-N 453.612 3.811 30 40 JHEB CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1cc(C)ccc1C 96306006 XQFVNSLDRFSHHA-AVRDEDQJSA-N 473.558 3.768 30 40 JHEB CCCCCCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 100527604 JLIKXOVFTMSWBT-OEAKJJBVSA-N 475.391 3.992 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102507151 FRMLJSOFFXMNDA-NPJIAGGLSA-N 494.588 3.626 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102870684 XDNOKJRZZBCVLD-GOBYDPEUSA-N 473.529 3.727 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCc2ccc(Cl)cc2)S1(=O)=O 224586257 MTZNPPYUGNCUIX-UHFFFAOYSA-N 476.982 3.783 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S1 409077213 DKHWBNIEEBWBCJ-PTNGSMBKSA-N 479.352 3.699 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2 4766359 LVZAWGXKFNVHAI-YIKPVDIZSA-N 467.518 3.514 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9065454 ULULLMSYHSYVQS-MRJHHRETSA-N 458.580 3.919 30 40 JHEB C/N=C1\S[C@@H](CC(=O)NCc2ccccc2)C(=O)N1/N=C/c1c(C)nn(Cc2ccccc2)c1C 9492979 CHRSRBWNQXQXCF-JKSZLOIDSA-N 488.617 3.518 30 40 JHEB Cc1c(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc(F)cc1 12564211 KYWZZGVDPPGADW-LGJNPRDNSA-N 495.492 3.619 30 40 JHEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCCO)C2=O)cc1 17084589 LOYNFPFYIOGGJJ-TVZLLBDRSA-N 469.563 3.596 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147419 AHOUHGZWXFSLHP-NDEPHWFRSA-N 491.588 3.526 30 40 JHEB CN(C)c1nc(N/N=C\c2cc3c(cc2Br)OCO3)nc(Nc2ccc(F)cc2)n1 32123424 SWHZLKUWYYMJQJ-AFPJDJCSSA-N 474.294 3.758 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)/N=c2\cc[nH]n2[C@@H](C)C2CC2)c1 101985328 LIHVQFIFOISIPV-RHMMOSFISA-N 450.564 3.910 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1 102625066 ROWHJGLKSLBQEZ-AYWGPLOBSA-N 470.541 3.995 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 102887283 XGYDMLFAAIIKLC-ZHHPLPSFSA-N 452.551 3.945 30 40 JHEB O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102931755 UWPSAKPRZRWPHH-YDJIHCHBSA-N 461.345 3.747 30 40 JHEB C/N=c1/scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 103371668 AYKOXPGMFXBDMF-VKFZAVOSSA-N 473.551 3.681 30 40 JHEB CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409359636 XBSTUERAEGQAJZ-UHFFFAOYSA-N 467.117 3.908 30 40 JHEB C=CCSc1nc2ccccc2c(=O)n1CCCN1CCN(c2ccc(OC)cc2)CC1 1889218349 FNFJVKKSHYNSBW-UHFFFAOYSA-N 450.608 3.896 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 703044 LNEZQYTZLMBOMW-CVDCTZTESA-N 465.502 3.614 30 40 JHEB CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC(=O)OC 8438498 BIWBVDJSZBHIBG-FHECECNMSA-N 470.503 3.569 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nccs2)cc1 16750937 GEMMJIANAHHFLN-HNNXBMFYSA-N 455.517 3.786 30 40 JHEB COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198060 RNOAOOOAKNHSEN-MYYSRTQBSA-N 462.506 3.728 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 20232077 VVIRKHRILKEQNU-RUZDIDTESA-N 476.573 3.860 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O 20391952 SZUYJBQKENNBAO-QHCPKHFHSA-N 468.550 3.718 30 40 JHEB CCCc1nnc(NC(=O)[C@H](CC)Sc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]2)s1 20595922 FNEZEZJZUAKKMC-INIZCTEOSA-N 483.623 3.688 30 40 JHEB Cc1noc(C)c1COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 36441090 JHEAEUQJZOXXBE-UHFFFAOYSA-N 468.535 3.593 30 40 JHEB CCCCCCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 95927191 LVTKJNKGPNKDGU-VLGSPTGOSA-N 472.636 3.703 30 40 JHEB O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 98045789 OQVBKNSOJOZLNS-INIZCTEOSA-N 450.301 3.526 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101310140 YYZAYUMDUOGEAX-FCKOFNPBSA-N 487.043 3.929 30 40 JHEB Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C 101310677 ZRLIWBMVISCWQY-FZVFMAQTSA-N 464.996 3.637 30 40 JHEB Cc1ccc(/N=C2\SCCCN2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Cl 102333023 JPKYKFBNAZVWRD-GYHWCHFESA-N 494.038 3.936 30 40 JHEB CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1 103547135 HWYLWFKMJWHBCK-MYYYXRDXSA-N 490.328 3.825 30 40 JHEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OCC 409060883 YZNAQBJIWSRUHQ-UYRXBGFRSA-N 484.961 3.898 30 40 JHEB O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1 409352863 XIAJAYQDLXQBGY-UHFFFAOYSA-N 493.863 3.563 30 40 JHEB C#CCOc1c(OC)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531303450 KTMAWAHQFSEPIU-ZMOGYAJESA-N 499.321 3.923 30 40 JHEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc23)cc1 1899708 ZTXBYPWUHOFRBF-LGJNPRDNSA-N 473.514 3.601 30 40 JHEB C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1 8951710 RNFXAPOQRJSASY-OEWTTZRWSA-N 485.996 3.933 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)c1OC 9123724 VFLLNJWKLUQBLH-MOBKVPTQSA-N 494.544 3.832 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1OC 9184849 KCRRLPNTUGBACH-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9441594 QZKZOBNKMIOITM-VGOFMYFVSA-N 454.592 3.984 30 40 JHEB Cc1sc2nc(-c3cccnc3)nc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2c1C 9592437 LYTWILGRFFNMKH-UHFFFAOYSA-N 490.614 3.753 30 40 JHEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@]12C(=O)N(C)c1ccccc12 10339256 URQHXTQMBDYFNQ-WZQKQDCOSA-N 478.932 3.719 30 40 JHEB COc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 15988588 MBNPNZBZHRTHDX-UHFFFAOYSA-N 464.499 3.546 30 40 JHEB CN(C)CCCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 40157941 JASKFGGMZXTPPR-AWNIVKPZSA-N 451.386 3.575 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccccc1 102528145 QHIKJGRPICSXIR-HFEWCJDKSA-N 467.566 3.572 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 102883998 IJTPFGBTQCTRIK-HVESIFNPSA-N 497.460 3.912 30 40 JHEB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1/C(=N/Cc2ccccc2)SCC1(C)C 103026523 KMBZKZGAEAZSIQ-VXJVBQPQSA-N 471.648 3.673 30 40 JHEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OCC(=O)O 408748304 BNZBHCITUDROKQ-FRKPEAEDSA-N 463.855 3.612 30 40 JHEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 408759448 FFJQVPFCUDKICV-LFVJCYFKSA-N 488.587 3.782 30 40 JHEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC 409068831 IXSGUJIRKRJBOW-CJLVFECKSA-N 474.513 3.891 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(OC)c1 409299343 SEHHUUFVMTYRMC-CYBMUJFWSA-N 488.338 3.553 30 40 JHEB O=C(O)c1cccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Cl)cc2[N+](=O)[O-])c1 409403652 AHVARTJXHGPISR-WZBLMQSHSA-N 495.875 3.666 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)OC)c1 1531310489 XWHNQIUADWRJMQ-ZMOGYAJESA-N 472.339 3.936 30 40 JHEB C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1cccc(OC)c1 1388376 XWTSFLVUTFDSQG-UHFFFAOYSA-N 465.000 3.897 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1 8862498 FSFBLGZXOLEGGA-QVKFZJNVSA-N 480.546 3.502 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 9243462 FSVFFYXDFSQOFI-QFIPXVFZSA-N 455.507 3.716 30 40 JHEB CCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nnc1-c1ccc(Cl)cc1 9284831 UXPZTBHBRDOQCT-UHFFFAOYSA-N 461.956 3.826 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2nnc3ccccn23)ccc1Cl 13028043 GXIRMIRPYGRDPO-UHFFFAOYSA-N 481.965 3.694 30 40 JHEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 14133347 LJWLMDUWNMVAAX-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(N(CC)Cc2ccccc2)cc1 15229612 MVUBXTKXANCCCP-JOCHJYFZSA-N 472.545 3.650 30 40 JHEB COc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(OC)c(O)c3)c3ccccc23)cc1O 17418613 FTTVZMBYSSGPRE-BKHCZYBLSA-N 458.478 3.950 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20172045 HODQZSNRKQWKLY-JOCHJYFZSA-N 467.522 3.914 30 40 JHEB C=CCc1ccccc1OC[C@H](O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 24095231 OQYUILHXLRFETA-UFHPHHKVSA-N 456.542 3.845 30 40 JHEB CCCCOc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101310422 VQNIFMCYTBOZFO-KDAGDKNYSA-N 474.604 3.546 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 408718986 DGKIZLILGHXFJS-UBFBPUDLSA-N 457.869 3.788 30 40 JHEB CCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1O 408724886 BZIOUCPFBWGZQQ-MFKUBSTISA-N 486.492 3.661 30 40 JHEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 408726798 CJFVOCOBPCSBCK-LQDNNDEMSA-N 458.857 3.998 30 40 JHEB CC(=O)N1CCc2nc(SCC(=O)NCc3ccc(Cl)cc3)c(C#N)c(C(F)(F)F)c2C1 664057 UMASGHIAMIMJHE-UHFFFAOYSA-N 482.915 3.939 30 40 JHEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 2625062 KAVOSWJZDPOCIV-DEOSSOPVSA-N 463.563 3.869 30 40 JHEB CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8666701 FOJCZXNHBXQOAU-MBTVCVBTSA-N 461.525 3.996 30 40 JHEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1 9403370 JDPMNGZSUMFFJK-VWLOTQADSA-N 494.588 3.646 30 40 JHEB COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1 9509768 SKQCKZHNEBACRD-YJCKXXIQSA-N 451.335 3.952 30 40 JHEB C=CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nnc1-c1ccc(OC)cc1 12800345 ZNDCMGXEMKOORP-NRFANRHFSA-N 463.607 3.623 30 40 JHEB C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13505731 XOBMDJDHBZFCPC-XMMPIXPASA-N 452.555 3.825 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1 20219768 XGIFRAUKIXKFOF-HSZRJFAPSA-N 462.550 3.571 30 40 JHEB COc1ccc([C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 33821830 FSDQMRLYHLHGGW-NANFOGFDSA-N 479.536 3.950 30 40 JHEB COc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 96792629 GWCDORKEDFCUSF-AQTBWJFISA-N 484.551 3.825 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 101300985 NJTXZWFFDTVPRF-JFOZHCFESA-N 455.388 3.838 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl 102506553 LWJPNBDULCLTNG-MOBKVPTQSA-N 488.968 3.739 30 40 JHEB NC(=S)N/N=C1\CN(c2ccc(Cl)c(Cl)c2)CC(=O)[C@@H]1c1nc2ccccc2s1 104278149 RLTDGXKUQSPXLB-PTZPRWATSA-N 464.403 3.965 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OC 409287536 WHJFQBGJVRKVRN-ZDUSSCGKSA-N 458.312 3.544 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1 409301201 DFYGDWMVRNSEGP-UHFFFAOYSA-N 491.773 3.901 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(NC(C)=O)cc3)C(=O)C[C@H]1C)C2=O 604404780 KSOXJANVTXNFOB-YTTMKTIJSA-N 498.919 3.804 30 40 JHEB biogenic CC/N=C(\N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)NCC)cc3)cc2)cc1 1696122 GUKMZXKXNIFWCO-UHFFFAOYSA-N 456.550 3.851 30 40 JHEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21 2644665 OKXGRGWDPKBCSS-UHFFFAOYSA-N 469.954 3.774 30 40 JHEB Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 8424533 CKBQHMOUKQZWHR-PCLIKHOPSA-N 468.945 3.509 30 40 JHEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8995574 UWDXDLZFAYZROQ-IURUZKCNSA-N 494.547 3.811 30 40 JHEB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1 9223706 MKFHFJXRWGIWMG-RPBOFIJWSA-N 461.525 3.986 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 9320809 AJFJMNLMJHATCU-HSZRJFAPSA-N 482.577 3.879 30 40 JHEB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)NC(=O)N[C@H]1c1cccs1 12578002 QGXBPVARQWUYTK-IBGZPJMESA-N 498.586 3.642 30 40 JHEB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 12729067 AQCWNDIQNLDGAJ-UZLBHIALSA-N 475.574 3.754 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 19904785 ZPMCMUVNDOAUSR-NIYFSFCBSA-N 493.556 3.961 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1 32506493 LOORBXJPSIKIOK-PKBLUPHSSA-N 497.411 3.741 30 40 JHEB N#C[C@H](C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nc(-c2ccccc2)cs1 35338657 ALNCQWBZXRHEAF-OAQYLSRUSA-N 498.605 3.522 30 40 JHEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4)n(Cc4ccco4)c3nc12 62700642 UTVYQRCTXAGANQ-QUPMIFSKSA-N 469.888 3.865 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 101299143 HVPDPFHXTUNCRW-JFOZHCFESA-N 471.387 3.674 30 40 JHEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1 104078802 VGBDYPBIXCJEQO-URFKKMECSA-N 498.458 3.867 30 40 JHEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC(N)=O 408862900 NODVVTVKGHMLBN-NVMNQCDNSA-N 461.927 3.503 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409082015 LOWHKVPLUUMKSZ-OFTSGRFASA-N 487.512 3.960 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1 409315557 NQSZIAFHQOYPEK-UHFFFAOYSA-N 455.356 3.830 30 40 JHEB Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1 716043 NFYBBPRSJWLVMJ-MZJWZYIUSA-N 457.486 3.938 30 40 JHEB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NC4(C#N)CCCCC4)nnc23)cc1 3445621 QXYAJEXCBMHIFG-UHFFFAOYSA-N 486.601 3.836 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccs1 9234598 MHZVJOXKVIRJDU-OBVHCKHUSA-N 452.580 3.858 30 40 JHEB Cc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 9705052 NCPPJRDBYXCPBN-QBXYMOEGSA-N 482.521 3.907 30 40 JHEB COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O 9884204 INJVZFLSYPGAJM-OAHLLOKOSA-N 468.413 3.870 30 40 JHEB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)s1 12569607 WXYXZSUFJNCMGN-UHFFFAOYSA-N 472.567 3.909 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)[C@H](O)/C1=N\c1ccc(Cl)cc1 16681423 IFAIVRQPMKMSRK-CNJWZBGJSA-N 458.898 3.537 30 40 JHEB O=C1CCCC2=C1[C@H](c1ccncc1)c1c([nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1=O)N2 17155953 QLNPSPQCYVHUCS-SFHVURJKSA-N 461.503 3.930 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20232149 GLOXOJVKBWHOFY-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(c4ccc(OC)cc4)CC3)nc21 28629337 PNKSLWYJAHOIJT-UHFFFAOYSA-N 454.538 3.797 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1 32504983 GMZSQHNPLZZFMW-UGJKGHESSA-N 479.421 3.602 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc1OCC 33398551 XCTASCWOQNQLRO-YBEGLDIGSA-N 468.849 3.956 30 40 JHEB CC(C)n1[nH]c(=O)c2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(OCc2ccccc2Cl)cc1 100254723 KPRRGLOWAMLICY-MJGOQNOKSA-N 456.886 3.719 30 40 JHEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC 408913512 LLTHRECFYIPTPC-OVCLIPMQSA-N 475.270 3.828 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)ccc2OC)C1=O 409058791 TUMNLRWATOEIFO-UYRXBGFRSA-N 453.516 3.874 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1 4788230 VBHRPQVUOXZALY-OTPBECDQSA-N 453.535 3.794 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 8920933 JYCPMKNEXLFNOB-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccccc2)nc2cc(Cl)ccc2c1=O 9085718 XZLVJYDDKNETNI-UHFFFAOYSA-N 471.966 3.924 30 40 JHEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1 9096329 NHNUHXASOVENAS-UHFFFAOYSA-N 451.571 3.635 30 40 JHEB O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1Cl 9631063 QNKZPOLPDDXPKO-ODCIPOBUSA-N 474.688 3.931 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1OC 13727666 DRBZTJOPCNYALK-IBGZPJMESA-N 482.562 3.642 30 40 JHEB N#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)NC1=O 15931953 BNNSNMUCQUMSQL-YBEGLDIGSA-N 458.293 3.941 30 40 JHEB COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c(OC)c1 31421308 HTOFWBIHIROKSS-ACCUITESSA-N 457.552 3.607 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32503880 LHJROTQCNYRLTC-DAYLYLOZSA-N 455.388 3.838 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1 33834217 QUFNYXARENJLGC-ONUMYQOESA-N 462.340 3.625 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1C 102883570 GQAOQYMTLKHMNK-IAMBOQNYSA-N 494.523 3.656 30 40 JHEB CCCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 109565751 RNPDUXVFGTULLP-ZLNRFVROSA-N 475.630 3.732 30 40 JHEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(OC)cc2)S1(=O)=O 224572442 MAWJEJITYFODHJ-UHFFFAOYSA-N 490.581 3.986 30 40 JHEB NC(=O)c1cc(-c2cs/c(=N/C[C@H]3CCCO3)n2/N=C/c2ccc(OC(F)F)cc2)ccc1O 255961477 QVFLIBFTEGTPNA-ACXXMKRKSA-N 488.516 3.584 30 40 JHEB CC/N=C1\S/C(=C\c2cc(Br)c(I)o2)C(=O)N1CC 408952810 NAHRLRPQACGQQG-XQQMVEHLSA-N 455.115 3.959 30 40 JHEB C=CCNc1nc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cs1 9587173 JOZCOLBFQXGDQO-LBPRGKRZSA-N 463.581 3.900 30 40 JHEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1 9662288 BVBVKIMRHPYEIY-OEAKJJBVSA-N 486.506 3.867 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nc2ccccc21 11650951 SUSXXLZJQIBMMW-UHFFFAOYSA-N 458.565 3.599 30 40 JHEB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)sc(C)c1C 12532203 KUMJNBJIOAXORG-VQHVLOKHSA-N 472.519 3.648 30 40 JHEB Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccsc3c(=O)[nH]2)n(C2CCCCC2)c1C 14111343 NCKXHIXPDNISNB-UHFFFAOYSA-N 452.584 3.850 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20229861 JMWQVQFXTZBHTF-RUZDIDTESA-N 494.588 3.785 30 40 JHEB CCOC(=O)C1=C(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)S[C@@H]2CCCC[C@H]12 27299951 TUEHJUUICMTBPH-PZJWPPBQSA-O 466.627 3.894 30 40 JHEB C(=N\Nc1nnc(N/N=C\c2ccc3c(c2)OCO3)c2ccccc12)\c1ccc2c(c1)OCO2 31669998 BPNMIZMKXIHORY-RSKRUZOQSA-N 454.446 3.979 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 36037734 ZXTHEULJPWVCSJ-BEVDRBHNSA-N 455.507 3.821 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975092 ITXGYXHHAPJMPD-JQBIEYAESA-N 477.995 3.852 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 102707729 JAFDKYHKSHPGOJ-LFVOPCPISA-N 494.525 3.882 30 40 JHEB COc1cc(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCC#N 409050368 VBKNKAIAYFRNIZ-TXNBCWFRSA-N 499.124 3.916 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 409154562 BJRPLSNIQBPRCP-KEBDBYFISA-N 468.487 3.664 30 40 JHEB Cc1c(N/N=C(/C(=O)Nc2ccccc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 706815 PUWJOPJKJNYRPP-BYNJWEBRSA-N 453.502 3.774 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1 4787285 IGVFMMYSNNMKMI-XTZPKPCCSA-N 491.540 3.627 30 40 JHEB CCCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9185561 HCWCVSAOFBNLLD-XAYXJRQQSA-N 470.489 3.669 30 40 JHEB COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 9440301 HPYPDAHLQCYNRD-UNJCWQMKSA-N 472.523 3.599 30 40 JHEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1=O 12947709 BLKASZYSMFOTHF-UHFFFAOYSA-N 452.923 3.660 30 40 JHEB Cc1ccc(/C=N/n2n[n+](CC(=O)c3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)c2O)cc1 33436101 WLSLVUXTMBWPKA-MUFRIFMGSA-O 488.955 3.533 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(OC)c1 408894883 JPCKCDGNHIGJHH-HXUWFJFHSA-N 483.904 3.944 30 40 JHEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 409146071 QSIOLPCMTSBVQX-SNEMPVMSSA-N 467.437 3.550 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409160651 VKGPRDRENJKQDC-MOSHPQCFSA-N 450.516 3.999 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 2137117 XMSBZOIZZJFNPJ-UHFFFAOYSA-N 494.436 3.939 30 40 JHEB CCOC(=O)Cc1csc(N/N=C/c2cc(Br)cc(Br)c2O)n1 4290265 CPDZEDHTLWWZAQ-UBKPWBPPSA-N 463.151 3.925 30 40 JHEB C=CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21 9376684 KFCCZTAVMLHLRE-UHFFFAOYSA-N 497.580 3.841 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9832442 GTXPNTZADVSNNS-UHFFFAOYSA-N 471.560 3.683 30 40 JHEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])o2)cc1 12530289 LBEYNFXFVBPOEN-HYARGMPZSA-N 485.478 3.994 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)c2C#N)C1 13059195 RYPUMMYGPWXSDY-JCQPUDPBSA-N 467.572 3.855 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1OC 13571602 QKDMSMPNIAWWHF-NRFANRHFSA-N 450.447 3.792 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 13843567 UWMHZOVSDRYXKE-DJOYVXLESA-N 458.561 3.859 30 40 JHEB C=CCNC(=O)[C@@H](C)OC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O 16746735 PQLXLUXSOFVUII-MRXNPFEDSA-N 487.478 3.630 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 20171007 XUAOJENPUMSPEQ-JOCHJYFZSA-N 456.539 3.915 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1OC 96335816 RDUXOTDYYSKTMZ-HXUWFJFHSA-N 466.515 3.947 30 40 JHEB Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101312936 BWWZSMMKNUBOQI-SJYAKKJOSA-N 464.996 3.637 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1Cl 102542329 KIVJYMIFCNTYNH-JBCNATCCSA-N 491.371 3.756 30 40 JHEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 226086506 KCFJWFQVCXFLQQ-UHFFFAOYSA-N 461.543 3.912 30 40 JHEB CN1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)o3)c2C#N)C1 408581980 KMGSVBQDPOJAAL-UHFFFAOYSA-N 475.983 3.954 30 40 JHEB Cc1cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c([N+](=O)[O-])cc1C 408918023 FFYWBRPCNTXCFP-PGAZUGQPSA-N 452.466 3.961 30 40 JHEB COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccnc2)cc1 2419176 IQNPBSFPJHHMSZ-OKCVXOCRSA-N 475.512 3.823 30 40 JHEB C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(Cl)cc2)c1=O 2690032 GDNPMCICLUKJPE-UHFFFAOYSA-N 459.933 3.981 30 40 JHEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 3409830 DSAQJGYQCPMHDY-UHFFFAOYSA-N 460.252 3.935 30 40 JHEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1Br 4008738 PBGUOGPNEYBMAX-FZJZADEZSA-N 474.380 3.916 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)oc12 9271549 RZPHOAZDGFZCPF-JBCNATCCSA-N 452.482 3.954 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC)cc2)c1C 20219529 MMWREMGBCALFMF-HSZRJFAPSA-N 497.592 3.737 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 20310412 JJOGSPWNKWDTSE-RUZDIDTESA-N 494.588 3.790 30 40 JHEB CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 57061442 XMFCLLLAVVNUDO-HXUWFJFHSA-N 487.560 3.631 30 40 JHEB aggregator COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C 101303544 PAWVDKJCZKRXIB-FYSZDROOSA-N 464.996 3.501 30 40 JHEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 102522977 FDRMGJGKJQYRNA-AYWGPLOBSA-N 462.525 3.693 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(OC)c(OC)c1 102534797 BRDVLBKACQVDDG-JBCNATCCSA-N 487.622 3.931 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1 102568604 GKQQHQAYGYYKFC-NXLSWJSLSA-N 472.497 3.873 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102724134 NKEGAWPYCLCLOD-NPJIAGGLSA-N 478.589 3.963 30 40 JHEB C=CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 103980143 GTGSVICDSABVPZ-CWJYSFMFSA-N 457.577 3.507 30 40 JHEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)cc1 408529880 DIKNADBEDSRHOO-ZDUSSCGKSA-N 450.676 3.713 30 40 JHEB C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 408832296 QNVVZGVNWGYVHH-GOOXQAOHSA-N 474.582 3.672 30 40 JHEB N#Cc1cccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)c1 2625773 OLYVVXNEIQHWBW-UHFFFAOYSA-N 483.575 3.514 30 40 JHEB C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccco2)c1 8396277 XAWXLYCRNYCQTL-LPYMAVHISA-N 462.325 3.997 30 40 JHEB COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1OCc1ccc(Cl)cc1Cl 8722310 ANRNEZGUMWEGHJ-ZLAIJAOWSA-N 482.345 3.977 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 9271520 KJQHHJOHMWQEJK-SBXHHDGASA-N 498.576 3.529 30 40 JHEB C=CCn1c(SCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)nnc1[C@H]1COc2ccccc2O1 12684652 YKLGYTYXOPVUFD-JOCHJYFZSA-N 488.569 3.787 30 40 JHEB C=CCn1c(COc2ccccc2F)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCO2 25045727 RCYPXOLQBDMSHC-UHFFFAOYSA-N 499.524 3.741 30 40 JHEB Fc1cccc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1 36020369 BOUWIYKZTBTODA-QRVIBDJDSA-N 472.322 3.799 30 40 JHEB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2cccs2)ccc1OCC#N 102898468 XAZLUXUTSOPIRU-GBXCKJPGSA-N 459.483 3.740 30 40 JHEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1 8742647 CGKCHWZGEXFFEO-WOOAAIBNSA-N 461.331 3.962 30 40 JHEB COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 9140095 OJPANTDHGWHPGG-UDWIEESQSA-N 483.344 3.596 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cc(OC)ccc1OC 9270246 IUNQMEJYLWPEHU-JBCNATCCSA-N 458.580 3.919 30 40 JHEB C=CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(C)c1 9284818 KPOXECSKFDTLEV-OAQYLSRUSA-N 488.679 3.880 30 40 JHEB CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cn(CC#N)c4ccccc34)C2=O)c1 15229914 PLSRODWWUDJLML-CPNJWEJPSA-N 458.474 3.629 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 15836971 QDSAUAYLEAXGNJ-FYSMJZIKSA-N 484.508 3.970 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 20190909 GVXNVYPYHZWHLG-CYFNAFFESA-N 488.562 3.504 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(OC)c(OC)c1 20310546 BCURJTWILQKSBE-HSZRJFAPSA-N 468.550 3.638 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)nnc1-c1ccco1 23202306 GQDFEXKDEGMJBL-UHFFFAOYSA-N 455.521 3.836 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1CC 101163914 ZPXVYYOWJNXDPY-UHFFFAOYSA-N 453.543 3.826 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 101287187 IJTQAAMANBGBDL-MRJHHRETSA-N 485.378 3.997 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 137472549 ASZVMJSYURIZMD-VTGFDGEISA-N 470.522 3.858 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 409082578 MNBVMGFMCVWVLW-UYRXBGFRSA-N 481.526 3.922 30 40 JHEB Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409409490 VQFYUFWQLMLYEC-PCNTZYQVSA-N 463.921 3.807 30 40 JHEB COc1ccc2cc(/C(C)=N/Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])ccc2c1 9138517 MQPUXUUPQXQUOK-LFVJCYFKSA-N 484.534 3.614 30 40 JHEB CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 9233286 FBZXTCSDQCEXNH-ZEHQZHRVSA-N 483.659 3.767 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)cc1 9271218 GILMGEFDOJJZIT-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB COc1ccc(/C(C)=N\OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)cc1OC 9331055 FDURHJVADBAVOW-MWLSYYOVSA-N 457.494 3.730 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nnc1-c1ccccc1 9632056 ZQNHYLOIJYQDMW-UHFFFAOYSA-N 492.026 3.766 30 40 JHEB COc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@]23C(=O)Nc2ccccc23)cc1 102898514 ICKJCDGAPQAZLY-NVQXNPDNSA-N 453.454 3.679 30 40 JHEB COCCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1 409248272 OVPCNDRDWMQBDV-HMVJOEOJSA-N 495.601 3.565 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1 9042305 VQKRTROYSRLUDG-YDJIHCHBSA-N 457.596 3.922 30 40 JHEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1 9065790 LPHKLNWUCJZICA-JENIJYKNSA-N 457.534 3.764 30 40 JHEB Cc1c(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C 11852398 UFBCBQQPFSWGKZ-ZZIIXHQDSA-N 450.502 3.703 30 40 JHEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 20193152 LGWHCCBAQXYENP-XMMPIXPASA-N 492.572 3.623 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OC(=O)c1ccc(F)cc1 20928563 POUKYABRZFBQNH-ZMOGYAJESA-N 487.465 3.583 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 22531761 VDSDYVBOSXCLEC-WUIRLBBUSA-N 451.478 3.613 30 40 JHEB COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)c1 30679092 UOCPYWXJRLCQQC-VGOFMYFVSA-N 457.552 3.607 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)O 409287712 YIQCOUOZPWOUAR-ZDUSSCGKSA-N 488.338 3.854 30 40 JHEB CC(C)(C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I 409408280 XGTNDJCNMNNACU-MGBSGCIJSA-N 464.303 3.610 30 40 JHEB C=CCn1c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)nc2ccccc21 8965862 INLCGESZRIUBFM-UHFFFAOYSA-N 497.646 3.905 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 9271617 NTBIJYQJFUZJGN-JOCHJYFZSA-N 488.968 3.896 30 40 JHEB C=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Br)ccc21 10059131 QFLBXZQJZPAUGK-PHUOZXCHSA-N 456.292 3.571 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC 19857968 AYEJPDFKNCGRBC-SSKFGXFMSA-N 497.569 3.699 30 40 JHEB C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@H]1O 100006554 WIULKAASLBZREV-BLPLVSIHSA-N 481.633 3.716 30 40 JHEB in-vitro COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 102553638 MSRLVKDTZNEBBQ-HOGKFDNTSA-N 455.507 3.559 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928103 VZPVZSRFKNSJHQ-NRFANRHFSA-N 454.479 3.997 30 40 JHEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(I)cc1 408743651 WONIQCVFBUBOPT-UMXKZIAQSA-N 483.718 3.711 30 40 JHEB COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409295590 FRPVKNUTIBVZPJ-UHFFFAOYSA-N 462.550 3.944 30 40 JHEB O=C(COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)N1CCOCC1 409302281 CQUHBERTORJUHF-UHFFFAOYSA-N 474.561 3.564 30 40 JHEB CCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Cl)cc2)c2c1n(C)c(=O)n(C)c2=O 1476190 JNLNTHDXEOWCMC-LJQANCHMSA-N 475.932 3.624 30 40 JHEB biogenic O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)C(F)(F)C(F)(F)F 3100321 ADXFXXCDRBGIHX-UHFFFAOYSA-N 451.345 3.715 30 40 JHEB COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccccc2OC)cc1Br 6177066 XBAUZYHWKSDCMI-UFFVCSGVSA-N 470.287 3.982 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 8384556 IFXWCYQONDBFMU-XMMPIXPASA-N 480.536 3.691 30 40 JHEB N#CCCN(CCN(CCC#N)C(=S)NCCc1ccccc1)C(=S)NCCc1ccccc1 9138399 FFGJDTIMBQCTFJ-UHFFFAOYSA-N 492.718 3.652 30 40 JHEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1[C@@H]1COc2ccccc2O1 9579101 IKHRWGIXFFENKH-IERDGZPVSA-N 491.573 3.833 30 40 JHEB C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21 10059136 FASCZMQCGCWQCU-KRWDZBQOSA-N 469.154 3.714 30 40 JHEB O=S(=O)(Nc1cccc(C#Cc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12560698 BNXOICHKPWFMOK-UHFFFAOYSA-N 466.584 3.672 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 102933100 XMPMBEFDLWBRRI-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1OC 408986717 DCUOZENJBAHRPC-NVMNQCDNSA-N 490.921 3.880 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1 409336829 UXUQZFMGTGFYQA-UHFFFAOYSA-N 473.283 3.827 30 40 JHEB O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccccc1 409352445 YWZFXMIZWIWZAL-UHFFFAOYSA-N 493.863 3.563 30 40 JHEB C/N=C(\NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/C)NC)c(C)c3)cc2)cc1C 1690701 GKFDFADCUKURFK-UHFFFAOYSA-N 484.604 4.000 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@H]2CC=CC[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 1709868 IJTLQNHNJKDWSK-WOJBJXKFSA-N 450.578 3.997 30 40 JHEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2256518 UXRTXCBXHOLWKR-RWPZCVJISA-N 460.538 3.986 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 8440918 LGPCTSCDOMBRBR-RUZDIDTESA-N 492.572 3.561 30 40 JHEB Cc1ccc(CSc2nnc(-n3c(=O)c(C#N)cc4c(=O)n5cccc(C)c5nc43)s2)cc1 8611535 MRRKVMQUMAWOPA-UHFFFAOYSA-N 472.555 3.631 30 40 JHEB CCCCCCn1nc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)c2ccccc2c1=O 12877039 YUPFRTNBTSPJEH-GOSISDBHSA-N 452.536 3.775 30 40 JHEB C[C@@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(Cl)c1 15392434 GOHNMGHRYIDWMN-GHONEHJGSA-N 450.854 3.602 30 40 JHEB C=CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 24639148 SSLJNZBZIRWDIF-UHFFFAOYSA-N 470.572 3.784 30 40 JHEB C=CCN(CC=C)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(C)C 32810029 FFQAHPFELYOMTK-NRFANRHFSA-N 458.628 3.596 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@H](NC(=O)CC)C2)ccc1Cl 62620994 VGBHGHISWBSKEJ-IBGZPJMESA-N 490.025 3.852 30 40 JHEB C#CCOc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 96221719 WIINFEOEYFTJJP-MRXNPFEDSA-N 486.432 3.735 30 40 JHEB biogenic O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21 100393477 JLNZNZMKGBPMOQ-DYXWJJEUSA-N 469.884 3.518 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 102876921 KEQYUBOOQVUYJG-XTNNDJGYSA-N 451.519 3.867 30 40 JHEB C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)s1 224660463 HVJYUBNEDYWZIV-UHFFFAOYSA-N 468.626 3.642 30 40 JHEB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 408727587 FODYDAMDXUHDFO-LSSDNNNWSA-N 468.465 3.527 30 40 JHEB COC(=O)c1ccc(C)c(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1 409379916 CCFLPPASAJYKAO-ZMOGYAJESA-N 475.339 3.532 30 40 JHEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 9489340 VWKNPKREBYRROP-QFIPXVFZSA-N 471.557 3.864 30 40 JHEB C=CCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1[C@@H]1COc2ccccc2O1 13013788 YNCSTPCJWXDQEX-FQEVSTJZSA-N 454.527 3.866 30 40 JHEB COc1c2c(cc3c1[C@@H](C/C(=N/O)c1c(O)c(OC)c4occc4c1OC)N(C)CC3)OCO2 20111738 FVGCOMCGDAVTNK-MLGZCZAZSA-N 470.478 3.691 30 40 JHEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1OC 20191128 IHQYFJGWXZSPLD-QHCPKHFHSA-N 452.551 3.967 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1 20228837 OAUYPBXARGHZLS-IBGZPJMESA-N 459.340 3.598 30 40 JHEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(OC)c(OC)c2)c1=O 28538701 VSIUCJWPBAFTLB-UHFFFAOYSA-N 470.551 3.895 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32639158 AKYGKCPWGPVORC-DZNXQGIDSA-N 452.960 3.713 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 36053463 UEEFPPJAORYZBD-ZTCOLXNVSA-N 491.540 3.638 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1 100487727 MJJRBTCCESGRRS-NPJIAGGLSA-N 471.557 3.952 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1 102499914 HUUVFLHWLJOEBC-AYWGPLOBSA-N 451.567 3.942 30 40 JHEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 222896059 VVEJWLKBVABFJT-UHFFFAOYSA-N 453.398 3.528 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccccc1O 408543799 QSNYJMUXZFAEFW-UHFFFAOYSA-N 478.578 3.724 30 40 JHEB NC(=O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409283985 KGWSCZPIOZADNL-UHFFFAOYSA-N 483.366 3.953 30 40 JHEB C#CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409291028 OFPYOGCSHDISNQ-UHFFFAOYSA-N 485.294 3.532 30 40 JHEB C=C(C)Cn1c(S[C@H](C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O 2387108 XQPCHGLUKHAFFK-CYBMUJFWSA-N 485.391 3.926 30 40 JHEB COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 8617787 NGDOMLJLDAABPD-YZNZPZSRSA-N 476.352 3.826 30 40 JHEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 8694957 PELNAYZRXHVFHB-JOCHJYFZSA-N 452.551 3.878 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 9271521 KJQHHJOHMWQEJK-NXLSWJSLSA-N 498.576 3.529 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc3c(c2)OCCO3)c1 9671846 HRVRQDVLWCZBDP-UHFFFAOYSA-N 478.570 3.812 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c1 20219420 LUKDCOPWANWMTN-QFIPXVFZSA-N 464.518 3.980 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c(O)c1 20309684 QURYBPBEBAXDRG-HXUWFJFHSA-N 489.366 3.693 30 40 JHEB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCN(c2oc(-c4ccco4)nc2C#N)CC1)CC3 24620109 JBGWJYHTAPVHHN-UHFFFAOYSA-N 499.527 3.875 30 40 JHEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100972656 FXNQSUDWJPVHTO-CULCSUMMSA-N 469.947 3.517 30 40 JHEB Cc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCCN2CCOCC2)c1 105747362 SFVTYQUKCVYJTQ-PQHDRGKASA-N 480.634 3.986 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408983274 LBPRUSGPALAHAJ-NVNXTCNLSA-N 459.285 3.989 30 40 JHEB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 409193334 IZTDKSZULUCQAR-RQZCQDPDSA-N 456.296 3.821 30 40 JHEB COC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409289429 MQNBRHDKWFQFIX-UHFFFAOYSA-N 494.729 3.563 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC 409294526 AUINPKWRWPBIGC-UHFFFAOYSA-N 488.338 3.554 30 40 JHEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2cccc([N+](=O)[O-])c2)c1 409350190 UQGKOBSDLZXFHL-UHFFFAOYSA-N 459.462 3.538 30 40 JHEB N#Cc1cc(C(=O)c2ccccc2OCC(=O)NCC(F)(F)F)cn(C2CCCCC2)c1=O 2631317 ZXBCEDQNXXLKOU-UHFFFAOYSA-N 461.440 3.513 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(OCc2ccccc2)cc1 12580115 XERVAGFNZTUJLM-KOEQRZSOSA-N 496.545 3.641 30 40 JHEB COc1cc(/C=N/n2nnnc2N)cc(Br)c1OCc1ccc(Cl)cc1Cl 16195579 VSAZLPUBAVOMJX-QPSGOUHRSA-N 472.130 3.794 30 40 JHEB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N 17187800 IVXDFZVIEVDNMY-UHFFFAOYSA-N 462.506 3.593 30 40 JHEB Cc1ccc(N/C(=N\OCC(=O)NC(c2ccccc2)c2ccccc2)c2nonc2N)cc1 18194813 UWCSXLHJYDVQBR-UHFFFAOYSA-N 456.506 3.656 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1OC 20569564 LKZOHAKBVNADLA-XDCJIHQESA-N 483.561 3.803 30 40 JHEB C[C@H](NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc2c(c1)CCCC2 27104754 PUFUUACZWGHESH-SFHVURJKSA-N 459.550 3.684 30 40 JHEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1 102205938 DFWVOMCPLKEOFV-QLYXXIJNSA-N 462.483 3.764 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 102883235 MVABRULKTQEAIS-BJMTZXNMSA-N 457.910 3.958 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 137579726 YPZRZQWNTSDCTL-INEOQGJTSA-N 471.550 3.659 30 40 JHEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 8845740 KLKGKOPMLNQKLF-NSPYISDASA-N 478.486 3.861 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccccc1OC 9442769 VELSGFAUFHXVQD-UHFFFAOYSA-N 450.480 3.650 30 40 JHEB CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1 9501382 XXOCMRUCIZRFLB-BVHAFQODSA-N 495.604 3.678 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1 10451898 JOHGIGHUAQGCTP-UHFFFAOYSA-N 489.475 3.984 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 13134142 IQRPTOPSBLOANO-UHFFFAOYSA-N 489.619 3.715 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cc2ccccc2o1 15019013 PIHWLKQGIHJEJH-UHFFFAOYSA-N 474.546 3.799 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20083612 MCQZXTOISRTGOC-JOCHJYFZSA-N 499.405 3.922 30 40 JHEB COc1ccccc1/C=N\N=C(N/N=C\c1ccccc1OC)N/N=C/c1ccccc1OC 73044208 SKDKPMWRWWHHRD-WOPKGBJDSA-N 458.522 3.650 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C 102175620 SPNIEDALIJKYHE-AYWGPLOBSA-N 451.567 3.798 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 102697167 LXHDOSVPFDOSLF-MOBKVPTQSA-N 495.507 3.560 30 40 JHEB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)cc1C 226072948 NCYMPHRYTCIBHC-UHFFFAOYSA-N 477.586 3.942 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(Br)c1OCC 408728719 RYLVCGFNBLILNX-FPVVLDJISA-N 459.340 3.778 30 40 JHEB O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 408756393 QYZPWVSJELNFKE-UDWIEESQSA-N 487.406 3.625 30 40 JHEB C#CCOc1c(OC)cc(Br)cc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 408811874 LZXMOAATIQPMFP-UHFFFAOYSA-N 492.366 3.831 30 40 JHEB Cc1ccc(NC(=O)COc2cccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2)cc1C 409008683 ZWSYLGXMQIAKGJ-CCVNUDIWSA-N 478.528 3.533 30 40 JHEB C#CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O 409057519 PNPARAJUSOGWBU-VCHYOVAHSA-N 455.404 3.973 30 40 JHEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(I)c1OCC 409102550 DGGRPCUHIJWFOJ-VXLYETTFSA-N 456.240 3.838 30 40 JHEB CCOc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1OC(F)F 2733101 XKNBXBUWEPXQBN-LSFURLLWSA-N 481.485 3.940 30 40 JHEB CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 8809754 DEVGEVUIZVZIPF-OAQYLSRUSA-N 479.489 3.653 30 40 JHEB COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 9059258 FFSDIHBRJGZLFS-KZKMUKRCSA-N 475.368 3.798 30 40 JHEB C/C(CCc1ccccc1)=N/Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 9465013 BSWBTMHUVVFOAK-YUMHPJSZSA-N 464.957 3.556 30 40 JHEB CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)c1 11913851 IDONGBCRNGJYSD-OFNKIYASSA-N 483.586 3.974 30 40 JHEB COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1 12491015 PDVMBRVMTLWCSP-CCEZHUSRSA-N 480.561 3.626 30 40 JHEB O=[N+]([O-])c1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1 13302529 ZMKYFDJVWFGGPW-DJKKODMXSA-N 455.232 3.873 30 40 JHEB O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)ccc1Cl 59514507 HEROVORFDFPHFI-ZVHZXABRSA-N 498.931 3.576 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 101304080 MVGVDPCPWQICOE-PKBLUPHSSA-N 485.414 3.669 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102534743 LWSOUWCGHVSCLC-JBCNATCCSA-N 491.371 3.756 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 102563722 DDVFSTUXOFEUEK-AYWGPLOBSA-N 468.550 3.563 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O 408817804 WUHIOQYVFDYSCE-LDADJPATSA-N 469.360 3.909 30 40 JHEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O 409294338 ADZASZGKAYRTEL-UHFFFAOYSA-N 486.322 3.550 30 40 JHEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2 409355919 FRTRDLHCXCBAIB-UHFFFAOYSA-N 494.847 3.854 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C 9192780 JNCDDEHHYFWXTE-QHCPKHFHSA-N 489.528 3.990 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC 9281698 HLYVEHBCJQBZIH-HSZRJFAPSA-N 469.534 3.963 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1 25251801 UPQPHZCGMNBNCD-UHFFFAOYSA-N 459.575 3.795 30 40 JHEB C=CCn1c(C)nnc1SCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC 25377709 MCHPLEHBMLWUAD-UHFFFAOYSA-N 460.629 3.609 30 40 JHEB COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc(OC)c1OC 30679177 UWYHDGNEACJBDJ-MDWZMJQESA-N 487.578 3.615 30 40 JHEB CN1CCC/C1=N/S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 40139103 KICBOVXRHAUFKM-FXBPSFAMSA-N 462.380 3.607 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C)c1C 101163975 RKJORSPLWDFFLJ-UHFFFAOYSA-N 453.543 3.881 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 102170237 CUROWNMDCFDXLP-HOGKFDNTSA-N 470.591 3.537 30 40 JHEB N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 222821159 NRJCEXROQRONQM-UHFFFAOYSA-N 467.934 3.981 30 40 JHEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I 408550291 FPPDVNPAEVXHOY-LFIBNONCSA-N 498.342 3.515 30 40 JHEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)c1 408592643 ZWTAYICUSCBHCI-GLDAVWRASA-N 457.530 3.658 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OC)c1O 409215877 BWFBZQAXMZNTQT-JAIQZWGSSA-N 482.514 3.576 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 409344854 JSYDYMJSWXFEDP-UHFFFAOYSA-N 478.892 3.664 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2sc(CC)cc2c1=O 3308956 PEYUTOGGSWZZIQ-UHFFFAOYSA-N 488.660 3.976 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)sc2c1CCCCC2 8826458 ZEWCETYCLYZUBZ-LJQANCHMSA-N 464.547 3.605 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 8859952 FCSGRDXTAFHZMA-HSZRJFAPSA-N 482.964 3.815 30 40 JHEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN1CCOCC1 9380419 NVTCCCLMFABLNM-RUZDIDTESA-N 494.588 3.703 30 40 JHEB COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1 9443895 CWTLGNPXKHSASH-XMEVCUDJSA-N 472.523 3.599 30 40 JHEB C[C@H]1CCc2c(sc3nc(SCC(=O)NCCC#N)n(-c4ccccc4F)c(=O)c23)C1 9481928 IOSOUVIGAIRNNY-ZDUSSCGKSA-N 456.568 3.833 30 40 JHEB CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9963905 CCWZQJQPEHWXPE-UHFFFAOYSA-N 489.667 3.666 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 20227830 LYNATCQHYDIGNM-VWLOTQADSA-N 494.588 3.785 30 40 JHEB COc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 97991088 PMETXRLHOWBFEZ-UUYOSTAYSA-N 471.495 3.532 30 40 JHEB O=C1C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102701092 ARZGTSQPOBQQBX-ASLOAULGSA-N 466.342 3.602 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc([N+](=O)[O-])cc1 103955884 FCNIZFYQPNCMHJ-CEUWHUANSA-N 461.474 3.714 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12 409318763 YAIZZUPLGOFCCC-UHFFFAOYSA-N 480.366 3.742 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnnn2Cc2ccccc2)n(-c2cccc(F)c2)c1C 9207662 ORQLKANPFHCCFY-UHFFFAOYSA-N 461.526 3.871 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc1 9271492 YBTKKPMGVCOVIR-BUANBSPESA-N 476.577 3.723 30 40 JHEB Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1 9286796 QDWRKIZIJQOWAP-TUECKBEMSA-N 496.548 3.566 30 40 JHEB CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)NC1=S 9296206 VIFVKOKSBVGOES-IUXPMGMMSA-N 472.364 3.986 30 40 JHEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 11325432 GPESRUNUVSDYEL-QGZVFWFLSA-N 493.541 3.926 30 40 JHEB CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 13565747 QVUHGPLKOILRIR-RUZDIDTESA-N 461.610 3.526 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 35880501 SIWYGIJNAFTACN-ORPRQENYSA-N 461.555 3.735 30 40 JHEB C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)c(=O)oc2c1 62001501 YUNLXVKOXSRZAB-QHCPKHFHSA-N 463.530 3.889 30 40 JHEB biogenic C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 101219194 MKXWKNMTXGZOCW-DRGFOCDESA-N 457.577 3.507 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 101303019 VLBIFAXAGSONFK-PKBLUPHSSA-N 485.414 3.669 30 40 JHEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102547975 FJIQMQMAUDNLEM-MOBKVPTQSA-N 455.507 3.559 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 102559315 VMCNWWNNKMFFSX-IUKMQXEJSA-N 487.508 3.836 30 40 JHEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1 102783920 XFCOATICOXORSD-UINQJLALSA-N 478.615 3.618 30 40 JHEB COC(=O)c1cc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl 408740017 CMTHZCPDTUFTPJ-DKNGMTOASA-N 494.754 3.656 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S1 409081855 LFPGNUAZOQARQB-DHDCSXOGSA-N 484.368 3.814 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)o1 409141751 WOUMKRIWIPGBLW-AQTBWJFISA-N 467.638 3.736 30 40 JHEB N#Cc1ccc(Cl)cc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O 409296211 SLMRGOPZMANIJL-NHCUHLMSSA-N 474.856 3.536 30 40 JHEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409347228 NJBKHQJSCCQMEE-UHFFFAOYSA-N 493.633 3.801 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2)c([N+](=O)[O-])c1 409407744 NZUYDHRYOWHGQH-CPLUKWAASA-N 451.866 3.968 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O 2429826 DALFKJWPESGNFP-LHHYLTBQSA-N 481.577 3.748 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 4787273 KPMXDTCQYACVMD-JVMOKEISSA-N 482.360 3.796 30 40 JHEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2c(c1)OCO2 6101718 ILSIFEBTQDBMMR-VAWYXSNFSA-N 474.498 3.968 30 40 JHEB COc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3ccccc32)cc1OC 8919101 QZIXLYZSBDVJRD-WBYFNBFHSA-N 487.508 3.840 30 40 JHEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1 9428004 HXNVELSQAJEYCG-OAQYLSRUSA-N 464.430 3.984 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 12615738 GZPZIHXRZWFRPH-QHCPKHFHSA-N 468.550 3.551 30 40 JHEB biogenic C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 13845636 FJWANHDTFSBUQE-UHFFFAOYSA-N 482.562 3.959 30 40 JHEB COc1ccc2[nH]cc(CCN/C(=N\S(=O)(=O)c3ccccc3)Nc3nc(C)cc(C)n3)c2c1 18077300 NKMNZTNBXXZGNE-UHFFFAOYSA-N 478.578 3.572 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)cc1 23989891 BTMLDXVTVGIBSU-UHFFFAOYSA-N 474.586 3.518 30 40 JHEB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@@H]2C)c1 59408900 WANPKANMTAFMSM-NZPGQAAJSA-N 454.611 3.731 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316292 UAMDNQYKDJBVKN-RQIDFLJBSA-N 457.017 3.920 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 102505511 SALNJKULMZVTGN-NXLSWJSLSA-N 464.562 3.538 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)c1 102698953 RPHWMKUDWAQQHY-NHFXJNLRSA-N 450.447 3.635 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102733990 SQUALZSYGYMKCZ-ZHHPLPSFSA-N 484.980 3.883 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC 102884319 UUOCCOJOPLJOPV-ZHHPLPSFSA-N 469.534 3.949 30 40 JHEB CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1 408926340 TXDPFUXINZVLLX-BARSGRSVSA-N 493.610 3.542 30 40 JHEB COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 409159945 CRALHKGXWCORAY-LDTBHDFISA-N 453.454 3.830 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OCC)c1OC 409172538 KIUBTVLLZDFWNH-GHRIWEEISA-N 452.532 3.662 30 40 JHEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1 409198735 DQYMUPHVXVDLFA-YHYXMXQVSA-N 452.264 3.744 30 40 JHEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC(N)=O)cc12 409307318 UMFZJLTZACBGRR-UHFFFAOYSA-N 468.469 3.565 30 40 JHEB COC(=O)c1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OC)c1 2738832 BRTKTDCBBHBQNL-UHFFFAOYSA-N 455.229 3.667 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC 4766115 MMUKTECHWONOGB-RUGFAHKUSA-N 483.561 3.803 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C 9086325 JZSCUQHRSCAMHF-DEOSSOPVSA-N 464.562 3.613 30 40 JHEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 9424027 NWDPSBRHDUVNQM-HSZRJFAPSA-N 460.486 3.895 30 40 JHEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1ccc([N+](=O)[O-])cc1 9466190 NNLSPTNTJSMKAX-UHFFFAOYSA-N 455.496 3.746 30 40 JHEB CCOC(=O)C1=C(CSc2nc3ccccc3n2CCC#N)NC(=O)N[C@@H]1c1cccs1 9630382 NHTNDIAUOKRFKE-LJQANCHMSA-N 467.576 3.975 30 40 JHEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975524 OQHILWZFTKINAO-LRWZUSMTSA-N 465.984 3.686 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 102493965 NEMXQHOLORCELV-SBXHHDGASA-N 491.544 3.811 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 408810559 MHLFKPSVFYDIEC-QGOAFFKASA-N 469.291 3.526 30 40 JHEB COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)NC1=S 409173286 OOALMUTYYAMYKP-DEDYPNTBSA-N 456.527 3.806 30 40 JHEB CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1C(C)C 409209228 HWXOUQZTABDMNG-JTGLAQNZSA-N 475.308 3.994 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409406397 QMHDPGPTYVWNJI-IDPBPBMLSA-N 480.904 3.767 30 40 JHEB C[C@@H](Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409408194 WVEUPAGKVQWHQC-OAHLLOKOSA-N 458.430 3.706 30 40 JHEB COC(=O)[C@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 1531385061 SCQGWSLJFNERIY-WBILBPDKSA-N 472.457 3.794 30 40 JHEB COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2C)cc1 8444975 PCVRXZVPBUJCCH-YZSQISJMSA-N 460.586 3.934 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 8743747 WYEULCONKQSAJW-YDJIHCHBSA-N 473.367 3.831 30 40 JHEB N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 9291544 NLVSUOUSXDOAFS-UZYICCJWSA-N 457.942 3.694 30 40 JHEB CN1/C(=C\C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(C)(C)c2ccccc21 18058567 KZBBMRFMMGMYCB-KQWNVCNZSA-N 468.575 3.509 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19938394 ZFGFESKVQAVVQI-QFIPXVFZSA-N 470.591 3.838 30 40 JHEB C[C@@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 22133088 MVHZKQHAZONKPZ-HFITWMCCSA-N 459.575 3.942 30 40 JHEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)s1 101101117 APLWJPOVUMXYAW-GROYHEBESA-N 478.412 3.896 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102930580 QQLYBDAUQLTLNC-SBXHHDGASA-N 482.577 3.866 30 40 JHEB COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 408742235 VMZBZYFTTKTQTL-OEAKJJBVSA-N 453.454 3.812 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC(=O)OC 408777860 KMEZCJFGYYBWEZ-XDHOZWIPSA-N 498.919 3.685 30 40 JHEB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(CC#N)c4ccccc34)c2=O)=N1 409043490 MNFGMIKPUMVOKN-OWXSRONMSA-N 496.592 3.585 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12 409279520 HGPHKWYQMNKNDN-UHFFFAOYSA-N 453.296 3.643 30 40 JHEB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4(C#N)CCCC4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106421 DYSQDWHYSJOXCU-NLFFAJNJSA-N 480.638 3.658 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc4ccccc4n3C)C[C@H]1C)C2=O 604406362 RFGGFCMWNWFNHV-PTFIGZPYSA-N 495.963 3.883 30 40 JHEB biogenic N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc2c(c1)OCCO2 3558928 FDNPITIIRSSBFP-UHFFFAOYSA-N 472.530 3.626 30 40 JHEB C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8705246 WVBSPVNWPNBWEL-IBGZPJMESA-N 491.569 3.652 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9007614 JQIKNIZHWYUUDS-MOBKVPTQSA-N 456.539 3.841 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 9244176 YGKMJSFQFIYMSF-HSZRJFAPSA-N 468.550 3.720 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C 9282508 DQGPRVDDDWOZAD-JOCHJYFZSA-N 459.502 3.982 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 9424269 ZAFFUIDTIUJZFK-HSZRJFAPSA-N 467.518 3.861 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)c2C#N)C1 13141445 OUQIMXFJXUINCO-OWJWWREXSA-N 450.564 3.626 30 40 JHEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc([N+](=O)[O-])c1O 18197067 WYYNEAPGGFOEFR-FVMDXXJSSA-N 454.464 3.757 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1 102488815 IUQBENFEOBZCSN-HVESIFNPSA-N 468.487 3.856 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F 102873978 WSLFXTRVFDCZBU-FIMCBBJJSA-N 452.526 3.913 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O 409293051 WMLVQZADVDTLKP-UHFFFAOYSA-N 464.703 3.937 30 40 JHEB O=C(O)c1ccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1 409360618 OXVOVHRCGUCING-UHFFFAOYSA-N 494.847 3.823 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1 4766519 XRQFCXJFNSBLOU-OTPBECDQSA-N 453.535 3.881 30 40 JHEB C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1 8828084 QXPNXQDMDAUDLO-SNHPYSTOSA-N 477.589 3.945 30 40 JHEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F 9089201 JQSIIQSSUVBHGJ-LCJITAHGSA-N 450.510 3.526 30 40 JHEB Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1-c1ccc(Cl)cc1 9468873 FSSGBQGQPTWKLR-UHFFFAOYSA-N 450.926 3.552 30 40 JHEB N#CC1(NC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)CCCCC1 9982467 KOEJOOAUNGOKIU-UHFFFAOYSA-N 450.878 3.615 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccccc1F 20310286 XZWMOEMWXVUMGV-JOCHJYFZSA-N 456.514 3.850 30 40 JHEB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1OCc1c(C)noc1C 21229961 QITFGSFXWOIAFY-SYYOVZKMSA-N 469.538 3.878 30 40 JHEB CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1 33747277 YQZNDSXKLNXYRB-WYMPLXKRSA-N 493.427 3.992 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2cccc(Br)c2)cc1 66088839 CKAKSIHLUITNLQ-IBGZPJMESA-N 476.323 3.655 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)c1 103927719 VFZBSUCPYPGXMJ-NPPFBWRTSA-N 450.564 3.899 30 40 JHEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F 108265186 UCPNBWJNWDAZBP-CYBMUJFWSA-N 460.560 3.590 30 40 JHEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9263152 GAVSMSNGHSSRHN-QGZVFWFLSA-N 479.581 3.771 30 40 JHEB C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1[C@@H]1COc2ccccc2O1 9581538 QWUWAWJGTWRGBI-NRFANRHFSA-N 461.547 3.705 30 40 JHEB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)c1 11185650 QSHOBBMOGLLEGI-SFHVURJKSA-N 473.529 3.992 30 40 JHEB O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 12640362 JVMPGQYWQLUSMW-UHFFFAOYSA-N 481.905 3.630 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C)cc1 20219721 WZQRRLXZCUBREC-QFIPXVFZSA-N 467.566 3.647 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 35077806 JMJGVUUOKQNPIV-OAHLLOKOSA-N 469.542 3.834 30 40 JHEB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C#N)cc4)nc23)c1C 85644520 IMUYVVBRFIZUFS-UHFFFAOYSA-N 464.485 3.964 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 100162597 GTZCSJJQGXSSJR-MYRJMEBBSA-N 491.591 3.821 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(O)cc2)nc1C 102931891 KOENGOYYNOXSPD-SELCWUDQSA-N 464.499 3.960 30 40 JHEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918542 QEYAEUZKMOAMQZ-MJIMPJQYSA-N 458.599 3.758 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 138616898 SCCHKZZHAYOHRT-KIOZCILKSA-N 456.495 3.550 30 40 JHEB COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O 3646332 RPSBFFVGMBOZLP-INIZCTEOSA-N 470.312 3.655 30 40 JHEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=O 9763632 YJXWOMPOFGLLDC-HGFPGGDJSA-N 452.319 3.969 30 40 JHEB C=CCn1c(C)nnc1SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 9909399 YGGXFUUPMDLQPS-UHFFFAOYSA-N 476.606 3.953 30 40 JHEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)s3)S2)cc1 12411026 NUTTZEZAOMWTBG-BHVZIVLHSA-N 478.983 3.919 30 40 JHEB O=C(COc1ccccc1)Nc1nc2cc(S(=O)(=O)/N=C3\CCCCCN3)ccc2s1 13098962 HIOMNRRZOQJQIS-UHFFFAOYSA-N 458.565 3.565 30 40 JHEB C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2c(s1)CCCC2 15968939 LZCHNRIEVYCQHT-IAGOWNOFSA-N 475.636 3.653 30 40 JHEB CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)[C@H](O)/C1=N\c1ccc(Cl)cc1 16681422 IFAIVRQPMKMSRK-KAYVWQNESA-N 458.898 3.537 30 40 JHEB N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)cc1 22789389 PYZADSNXJVSNLT-UHFFFAOYSA-N 453.546 3.567 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)c1 32507579 MXKLVPQVQFVFOS-GAMBYUGMSA-N 484.521 3.738 30 40 JHEB CC1CCN(c2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)n2C[C@H]2CCCO2)CC1 32876395 RVOZQLBSOFKDHD-FXAWDEMLSA-N 454.600 3.684 30 40 JHEB COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2cc(C)ccc2C)c1 58306449 HJSRPRSAVMJJJG-OAQYLSRUSA-N 463.486 3.756 30 40 JHEB CS(=O)(=O)N(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 95117227 NOVPEVGWBJPNOB-GOSISDBHSA-N 456.951 3.917 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102527717 JCJWPJVDTUSIOJ-MOBKVPTQSA-N 465.506 3.786 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102879673 QKZOCLOIGLMVJA-AYWGPLOBSA-N 460.486 3.729 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)NC1=S 408902515 IUJXYDGOOPGSEM-MHWRWJLKSA-N 475.339 3.980 30 40 JHEB C=CCOc1ccc(/C=N/N2C(=O)CN(C)[C@H]2c2ccc(OCC=C)c(OC)c2)cc1OC 408976096 PAOJQIPRDJKFSF-HLHNIQGOSA-N 451.523 3.640 30 40 JHEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 409062497 VRIKIDAPIRFJMC-CFPRZNBBSA-N 484.530 3.959 30 40 JHEB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C=O)c2ccccc21 409337120 XETJNGPQQHWSKC-JENSSFSSSA-N 465.505 3.787 30 40 JHEB O=C(COc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br)N1CCOCC1 409382557 OUCCFZNGBHDLDU-SSDVNMTOSA-N 482.718 3.999 30 40 JHEB C=C1[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H]([C@@H](O)C(=O)OC)[C@]21C 1077995389 GOYZKWCPWBKPIG-XFIJKLHRSA-N 486.561 3.533 30 40 JHEB biogenic COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc(C#N)c1=O 3376823 HFNLNWUKJKBTDL-UHFFFAOYSA-N 499.445 3.634 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 8835981 NQJSGJFKJPWYEI-HXUWFJFHSA-N 473.913 3.787 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9073819 STEPKAKXBZDBLX-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cc(OC)ccc1OC 9184926 SMWHYNUHXVFPIR-HOGKFDNTSA-N 456.514 3.606 30 40 JHEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCc2ccccc21 9263719 OYRQHNIVAUTNEQ-UHFFFAOYSA-N 461.591 3.944 30 40 JHEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc([N+](=O)[O-])c1 9443911 UQPPVOMERWAGII-INGUHVLVSA-N 454.508 3.734 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 12468615 LXSNVSUZSLWFCC-NRFANRHFSA-N 462.458 3.951 30 40 JHEB N#Cc1c(NC(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc2c1CCC2 16584831 YMFHVXPJDFMWKN-UHFFFAOYSA-N 469.920 3.936 30 40 JHEB C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 22351978 MUJVPTKIIYWFRJ-UHFFFAOYSA-N 476.904 3.861 30 40 JHEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 32639295 IRIXRQQIMXTJSS-WBWGMUNBSA-N 451.795 3.504 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319121 BEUXWEDQICGQBP-BEXULBFXSA-N 471.648 3.685 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 102732267 NJRRWIXSVYTCFN-NHFXJNLRSA-N 465.418 3.535 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CCc4ccccc4NC3=O)C[C@H]1C)C2=O 604405086 PVKAYUYALRJJCG-HEUVKUSISA-N 496.947 3.707 30 40 JHEB biogenic CC1(C)CC(=NO)CC(C)(C)N1OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1440462 XDWFEBYJPTZYKY-NRFANRHFSA-N 463.534 3.835 30 40 JHEB C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1 2627719 JVYUTNIQQUZJBM-UHFFFAOYSA-N 458.590 3.820 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC 9334506 RQDKBZRFAFTDFJ-ZHHPLPSFSA-N 452.551 3.776 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13506376 WWKXWPBSEPHBIC-JOCHJYFZSA-N 457.571 3.822 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 15934781 LQLVDWVSBHPAJZ-ODXCJYRJSA-N 463.515 3.961 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16730949 NTZQOAUCWPBPRY-QHCPKHFHSA-N 488.496 3.664 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(F)cc1 20310276 DPQXQZUWOMGWOC-JOCHJYFZSA-N 456.514 3.850 30 40 JHEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)c1 32506766 XJEWKNMNZPDYBN-QNWGQDPCSA-N 479.421 3.602 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 100229423 ZWJVIJDZDBAUJB-AHQAAMAOSA-N 473.485 3.569 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1 101112007 SWOQGWSKBZGDIY-YCASGBEESA-N 466.578 3.851 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(C)o1 101251497 IAAXTLLNCKFQBI-OQHVVPOVSA-N 479.529 3.823 30 40 JHEB O=C(O)COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 408749762 TVRJFBABZIVIBI-OVCLIPMQSA-N 480.283 3.646 30 40 JHEB Cc1c(Br)cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 408918936 QTXMCQSFSRYRLL-XTPYWUFDSA-N 464.157 3.907 30 40 JHEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC 408944194 UAIHXEPSDGIWBU-MHWRWJLKSA-N 470.865 3.668 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O 409288105 CTXGNXLKKALDHS-UHFFFAOYSA-N 464.703 3.720 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409305777 NLXFCNOBQGKDMR-UHFFFAOYSA-N 482.088 3.726 30 40 JHEB O=[N+]([O-])c1ccc(Cl)cc1/C=N/N1CCN(/N=C/c2cc(Cl)ccc2[N+](=O)[O-])CC1 1700731 UCAKHPOBBMFJNC-XHQRYOPUSA-N 451.270 3.795 30 40 JHEB COc1cc2c(cc1OC)[C@H]1C/C(=N\NS(=O)(=O)c3ccc(C)cc3)C3=C(CCCC3=O)N1CC2 9033913 DSGGHKCRJGHDIJ-JQYNYKRXSA-N 495.601 3.657 30 40 JHEB biogenic CCOc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccc(OC)cc2)cc1 9509696 YMZISNUJZXUHEU-UHFFFAOYSA-N 451.552 3.806 30 40 JHEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 11325431 GPESRUNUVSDYEL-KRWDZBQOSA-N 493.541 3.926 30 40 JHEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 13149644 BKFKLQZPTDIVMG-UHFFFAOYSA-N 486.557 3.657 30 40 JHEB C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C(C)(C)C)cc1 15913318 JWNUOSQBCGEPPW-KOEQRZSOSA-N 474.652 3.716 30 40 JHEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1 21799792 KCNKXGVJVWSPLK-JXMROGBWSA-N 450.445 3.722 30 40 JHEB COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-] 32573569 WBULCWSSFSCNJT-MSXFZWOLSA-N 477.445 3.773 30 40 JHEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 101313818 CEFFUTUUEMQSJX-VAGBDARLSA-N 462.546 3.558 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)s1 102597256 MYKJNCJMGIGVHP-LDQGIYSBSA-N 451.479 3.935 30 40 JHEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102931647 ZDXRHIXABFYAFF-ZHHPLPSFSA-N 463.578 3.523 30 40 JHEB C#CCOc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC 408589629 FETUKVILAPBVRS-RGVLZGJSSA-N 466.231 3.771 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408590273 HCNUQEUEHFCANV-YBFXNURJSA-N 454.454 3.509 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O 409081129 ORSZEIYBUMZSFE-UVTDQMKNSA-N 484.368 3.814 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S1 409084586 YEPQVFSPLXYCRJ-UVTDQMKNSA-N 484.368 3.814 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccn1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F 8846777 JOHOGOBZQUSLJE-OAQYLSRUSA-N 463.481 3.860 30 40 JHEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc(OC)c1OC 17242266 LLSXOSGMXORJKH-INIZCTEOSA-N 457.552 3.718 30 40 JHEB C#CCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OCC 20763418 DOTQPVAWILYBKU-LPYMAVHISA-N 464.303 3.834 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nc2scc(-c3ccc(C)cc3)c2c1=O 21664787 MOLZCNHAMHWGJB-AWEZNQCLSA-N 454.577 3.652 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32639142 WFMNYXGAZKHWCX-ZKACAFABSA-N 489.377 3.813 30 40 JHEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 100229415 ZWJVIJDZDBAUJB-KUUXADOFSA-N 473.485 3.569 30 40 JHEB Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1 102521163 MWIBQBUMCRTGCC-PGVNHDJNSA-N 497.393 3.779 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC 102884315 UUOCCOJOPLJOPV-AYWGPLOBSA-N 469.534 3.949 30 40 JHEB O=C1/C(=N\S(=O)(=O)c2ccccc2)C(N2CCN(Cc3ccccc3)CC2)=C(O)c2ccccc21 104258499 MHBDHDCELWFQEB-COOPMVRXSA-N 487.581 3.757 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409366770 VZMWGQPMEOMXHR-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 2726174 BVQPRGUGZZDXLZ-UHFFFAOYSA-N 480.977 3.975 30 40 JHEB N=C(N)N/N=C/c1cc(Br)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 3765038 ZUQYMOJPJREUID-IFRROFPPSA-N 471.109 3.516 30 40 JHEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 8400930 QOCMAWWPALYJBX-JOCHJYFZSA-N 463.607 4.000 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CCC)CC2)c1 9711906 QONGCZFGVRHGEC-UHFFFAOYSA-N 462.015 3.889 30 40 JHEB Cc1cc(=O)[nH]c(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)c1C#N 13029805 VVLPPJZJQPQGBK-UHFFFAOYSA-N 482.157 3.609 30 40 JHEB COc1ccc(N/N=C(\C#N)C(=O)NC2CCCCC2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 13148223 XODOCLFJBPYIFU-ZXVVBBHZSA-N 489.985 3.890 30 40 JHEB CCOc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1 20151437 FJLNPTPWRHFBDI-UHFFFAOYSA-N 464.522 3.763 30 40 JHEB COc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 27228879 BCGZTRBRQPZUDX-QGZVFWFLSA-N 486.977 3.780 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 102536582 QBEPZNWWEJEVIG-OBVHCKHUSA-N 466.969 3.978 30 40 JHEB O=C1N/C(=N\N=C2/S[C@@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)CS1 102844990 CEIHOMLIZWHMQN-ACNSNUFOSA-N 462.940 3.776 30 40 JHEB O=C(O)COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Br)NC1=O 408749618 RGVWTOQWSVVSOJ-VIZOYTHASA-N 478.280 3.712 30 40 JHEB CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409157116 PYMIRKNGSKSTRV-HNEFAFEWSA-N 481.574 3.800 30 40 JHEB COCc1cc(C)nc(N/N=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)c1C#N 409209369 GJGIGPOXAXLTKR-MUXKCCDJSA-N 471.517 3.958 30 40 JHEB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)Nc1ccc(C#N)cc1)CC2 1549174506 LBXKMPABXYXUFD-HSZRJFAPSA-N 473.577 3.661 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1 3631492 OCYUWPJOQXDFNO-XTDINYQCSA-N 492.366 3.634 30 40 JHEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 8896747 CKOWALJGTYYVOO-NPJIAGGLSA-N 478.589 3.928 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8926700 XCRYKDMAFZPEQY-FQEVSTJZSA-N 475.925 3.981 30 40 JHEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc([N+](=O)[O-])cc1 9059219 VMLITYAFNAUAQR-UHFFFAOYSA-N 454.537 3.933 30 40 JHEB O=[N+]([O-])c1ccc(Sc2ccccn2)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 9310322 NFBLQBARRWNWIN-PCLIKHOPSA-N 491.581 3.972 30 40 JHEB COc1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 9410770 PYVMWUFHOIRLJP-UHFFFAOYSA-N 477.609 3.697 30 40 JHEB CCc1cccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nnc2N2CCOCC2)c1 12534611 GSDWAOBLSDPTQT-UHFFFAOYSA-N 482.997 3.922 30 40 JHEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1 12537662 NZRMCQKTADODAM-LPYMAVHISA-N 470.463 3.548 30 40 JHEB CCN(Cc1ccccc1)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 17288188 HSNHINDYBWJNGY-QHCPKHFHSA-N 470.573 3.675 30 40 JHEB CCOc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C 17863192 FEUFOZWPNYUYLR-UHFFFAOYSA-N 460.328 3.504 30 40 JHEB O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 19818426 NIKUZQDSMJLFEK-PNHLSOANSA-N 459.481 3.981 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1OCC 19938527 PKKFEKFUJGSYOQ-QFIPXVFZSA-N 454.523 3.691 30 40 JHEB N#Cc1nc(COc2ccc(Br)cc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 32124113 AZNBYPIBSBLXMX-CABCVRRESA-N 467.323 3.673 30 40 JHEB biogenic NN=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl 73316380 YAYYECXATLOVKC-UHFFFAOYSA-N 469.971 3.870 30 40 JHEB COc1ccc(-c2csc([C@H](C#N)C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)n2)cc1 95956296 SFZWSODSTVTUPT-BEKAIBRUSA-N 456.593 3.721 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102733054 GGHVTWZZNWVFOM-JBCNATCCSA-N 458.942 3.731 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104117054 AHVQTTLMPKRSCE-YDLSIGKMSA-N 462.589 3.853 30 40 JHEB C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 225565393 GKBBUDYQPJZGOI-UHFFFAOYSA-N 482.653 3.571 30 40 JHEB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1Cl 226047312 YDXBILOLPOUECV-UHFFFAOYSA-N 461.971 3.844 30 40 JHEB C#CCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 409379458 XWKQKCNGNIVGDZ-UCQKPKSFSA-N 455.539 3.896 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc([N+](=O)[O-])cc3O)C[C@H]1C)C2=O 604404483 ONBLDBPTYFSVRI-STFLBKPXSA-N 474.853 3.890 30 40 JHEB biogenic O=C(COC(=O)C1(Cc2ccccc2)CCCCC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 8704178 LUZRUZMQPHKKTB-UHFFFAOYSA-N 497.617 3.832 30 40 JHEB C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2scc(-c3ccco3)c2c1=O 9125750 ADJXVYOKCKMPEA-UHFFFAOYSA-N 472.573 3.795 30 40 JHEB CCCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222929 IRDWLRUWJSXEIO-XAYXJRQQSA-N 470.489 3.669 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1 9282330 ISUVXZLTPXNGNG-VWLOTQADSA-N 494.588 3.783 30 40 JHEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 32604018 WASLLQVLEDOSPZ-UHFFFAOYSA-N 466.563 3.956 30 40 JHEB CCOC(=O)c1c(C2CC2)csc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 32768202 NIRHVVTXSFEYLZ-UHFFFAOYSA-N 487.603 3.713 30 40 JHEB CNS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 48325874 VZOHQVQGCVQUSN-YRNVUSSQSA-N 452.532 3.587 30 40 JHEB CN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCC#N)sc3c2)CC1 96601905 QPOHQZGUAMJYNL-UHFFFAOYSA-N 451.577 3.552 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 102887281 XGYDMLFAAIIKLC-AYWGPLOBSA-N 452.551 3.945 30 40 JHEB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@]2(C#N)C(N)=NC(ON=C3CCCCC3)(ON=C3CCCCC3)[C@]21C#N 103029378 HSBYADFOPVWUBC-NXCFDTQHSA-N 499.575 3.916 30 40 JHEB CN1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCC4)c2C#N)C1 408583672 WGSHXHWAZMGKRT-UHFFFAOYSA-N 453.515 3.636 30 40 JHEB C#CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1Br 409082039 PAZFNZIDNHUNMI-VBKFSLOCSA-N 478.364 3.809 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Cl)c1 409278291 COCHQZNLDFDSAW-UHFFFAOYSA-N 498.164 3.775 30 40 JHEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1 409358301 LBTODAPGGFESTR-UHFFFAOYSA-N 482.796 3.641 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(F)cc1 409364298 XEDCILZJBOFOQE-UHFFFAOYSA-N 496.882 3.803 30 40 JHEB C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 2489181 QPWLPRDJRLGHQO-WTYVLRPYSA-N 488.540 3.529 30 40 JHEB CC(=O)c1ccc(N(S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2cccc(C#N)c2)cc1 3504166 GTJHYONVHFYNDL-UHFFFAOYSA-N 474.947 3.998 30 40 JHEB O=C1Nc2ccccc2/C1=N/NC(=S)N/C=C(\c1ccccc1)[S@](=O)Cc1ccccc1 5855425 QHOCOHLAXRXRDF-GPJSMQNRSA-N 460.584 3.754 30 40 JHEB Fc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br 8695532 VGPDUDNQWJTGDG-YDZHTSKRSA-N 472.322 3.799 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(CC)CC)cc1 9071150 AADXJUVTEQXXLD-BUANBSPESA-N 497.592 3.580 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9236576 MRHHBQWHBSXOEX-SBXHHDGASA-N 476.529 3.585 30 40 JHEB CC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)cc2C1 9284014 RYXFRMLYYLUDPM-OAHLLOKOSA-N 489.619 3.529 30 40 JHEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)oc2c1 9418937 HXFLZLSFTTZSCN-UHFFFAOYSA-N 462.546 3.956 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccoc1C 9796045 AGSNFOGLHMLALE-UHFFFAOYSA-N 487.607 3.548 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c2ccccc21 9926770 UIQRFJMWNHAICI-YMGMXPECSA-N 490.531 3.985 30 40 JHEB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O/N=C(\N)c1c(Cl)cccc1Cl 14074984 PMRITIZCEODUKK-INIZCTEOSA-N 478.785 3.813 30 40 JHEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20264871 LWXDPJHFLUSJNY-QHCPKHFHSA-N 482.964 3.815 30 40 JHEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1 20547057 FKTBWCIEAFILCA-DEOSSOPVSA-N 480.561 3.777 30 40 JHEB Cc1nnc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1 33353731 VQJZFUMUZQWXOY-UHFFFAOYSA-N 458.228 3.936 30 40 JHEB N#Cc1ccsc1NC(=O)CCN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 40156929 WWGUIIAUMGKTGR-UHFFFAOYSA-N 481.582 3.681 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 102169917 BDVVJEXBHXLGLM-SBXHHDGASA-N 482.552 3.614 30 40 JHEB C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(C)(=O)=O 408621831 PFFKTKBMRQAALV-UHFFFAOYSA-N 455.580 3.907 30 40 JHEB COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1OC 2375032 OSFHGGBKMGMPAL-HXUWFJFHSA-N 473.577 3.993 30 40 JHEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9284843 GOCFVVDLOUWACZ-UHFFFAOYSA-N 489.509 3.532 30 40 JHEB COc1ccc(/C=N/OCC(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)cc1 21735403 MZTIUGYGVIDWBR-RXKZJVHISA-N 486.952 3.739 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl 32503719 CJIUFUSHACELJX-DZNXQGIDSA-N 469.415 3.833 30 40 JHEB N#CC1(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)CC2)CCCCC1 49574693 ZEIIDYVAMFEGNH-UHFFFAOYSA-N 493.073 3.889 30 40 JHEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102510010 KTQSXLOTQULFHQ-IAMBOQNYSA-N 481.593 3.699 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(F)cc2)s1 102669948 MYKJNCJMGIGVHP-ZVRPETLXSA-N 451.479 3.935 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102798706 VBEBNPRJNHHUQM-UYTDBDHRSA-N 483.458 3.674 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(O)cc2)nc1C 102886743 NOAOIOYBPIOXDG-GHNGSUTGSA-N 480.498 3.579 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O 409053820 QIZWIVGXIOAHQG-ATVHPVEESA-N 471.918 3.988 30 40 JHEB CCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccc(N2CCOCC2)cc1 409386996 YHTPJWAVQOTIKO-KAJIUBQISA-N 489.601 3.587 30 40 JHEB COC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 1531385059 SCQGWSLJFNERIY-KSXCTLEASA-N 472.457 3.794 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)o2)c1 3224629 CSKDWXJNDSDVEG-UHFFFAOYSA-N 499.618 3.806 30 40 JHEB N#C[C@H](C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1 6143197 FNUCQXFOJSIHGE-FQEVSTJZSA-N 451.935 3.972 30 40 JHEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cccc(C(F)(F)F)c1 9299665 AXXTXFPIZCXIHR-OEBSBLQASA-N 451.426 3.994 30 40 JHEB C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 9872148 PHBSHVQZSBFRHT-VWLOTQADSA-N 478.574 3.570 30 40 JHEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2nc(C)cc(O)n2)c2ccccc21 10157845 OARGGUCUWQTSFM-VWLOTQADSA-N 474.542 3.532 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)o1 20149987 CCUSPNLYQMZXQA-JOCHJYFZSA-N 450.491 3.635 30 40 JHEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H]3O[C@]132 20612301 XVVRRFBYFQNSIN-DIXAWECMSA-N 450.623 3.843 30 40 JHEB biogenic O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 32635151 PYIFBCLVYOFHIU-UGJKGHESSA-N 479.421 3.683 30 40 JHEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccncc3)cc2)c1 100456690 NOSXMBRLDNOMIO-NPJIAGGLSA-N 471.557 3.952 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 102501182 QVJWLNCOQWYLPH-NHFXJNLRSA-N 486.908 3.753 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102529819 CUTCPWLJNGMNFI-ZHHPLPSFSA-N 468.550 3.521 30 40 JHEB COc1cc(/C=N/O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409085315 ODZDCYOXGARZOQ-FRKPEAEDSA-N 459.152 3.717 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC(C)C)c1 409276946 YJLMAKQESHRKJO-UHFFFAOYSA-N 458.312 3.680 30 40 JHEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409302166 FMDMCDZRXULRAS-AWEZNQCLSA-N 472.339 3.934 30 40 JHEB CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 2265067 FJZXETOKIDFGFI-ZKJHFGPLSA-N 476.537 3.603 30 40 JHEB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)oc2c1ccc1ccccc12 3325308 RZBFEUGABJWNEF-UHFFFAOYSA-N 459.527 3.913 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1 4787567 RMEHWUIGLUBYCG-ZFGLAFRWSA-N 453.535 3.794 30 40 JHEB COc1cccc(/N=C(O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1 8741952 GEBCHUOQZYVAEX-RPBGBGCUSA-N 498.520 3.607 30 40 JHEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 9560088 DAQXYBUOSPNISM-KBXCAEBGSA-N 467.518 3.734 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)CCN2C(=O)CSc3ccccc32)n(-c2ccccc2)c1C 10377337 UCPDNRFWHOKMCV-UHFFFAOYSA-N 488.569 3.977 30 40 JHEB Cc1ccn(C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)/c(=N/C2CCCCC2)c1 10800586 JQXUIWXXDZOWSY-SOYKGTTHSA-N 466.607 3.643 30 40 JHEB OCCN1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)CC1 12364050 IGVMDPKKARSBBU-LPYMAVHISA-N 483.204 3.782 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)cc2C1=O 12698309 FHQGSLICULUALY-UHFFFAOYSA-N 481.574 3.594 30 40 JHEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 13940805 JTOXQYDXPKURPR-OEAKJJBVSA-N 494.978 3.737 30 40 JHEB COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 18118784 MLJRIXMLTIBUPP-FZJZADEZSA-N 475.368 3.771 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100973283 HLULOHULRPURNM-OADOCSNJSA-N 469.997 3.605 30 40 JHEB C/C1=C/CC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C1=O 256333355 XNIXILZHFOBLTQ-DNHCGORXSA-N 463.574 3.551 30 40 JHEB biogenic,in-vitro C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 408798435 IHYMQFVFOGQOIU-OVCLIPMQSA-N 489.709 3.790 30 40 JHEB C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/N=C1NC(=O)CS1 408975189 IZKYWJBZTBNCNC-IEWWVBSOSA-N 458.588 3.905 30 40 JHEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S1 409084535 PORFVALETZNKGI-UVTDQMKNSA-N 484.368 3.901 30 40 JHEB CC(C)N1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c2ccccc21 409227324 ZIXQPZRMSBSCPJ-MWAVMZGNSA-N 456.554 3.599 30 40 JHEB C=CCn1c(=O)c2ccccc2n2c(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)nnc12 3294186 QSBQMHIDAOOJFM-UHFFFAOYSA-N 476.587 3.699 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 8837724 PXTZNVKSDOORHK-YDJIHCHBSA-N 473.913 3.630 30 40 JHEB N#CC1(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)CCCCC1 8942723 JJASIWKOWLLVHP-UHFFFAOYSA-N 452.628 3.747 30 40 JHEB CN(C)CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 9504903 RUTPKXKVOKJRBX-VWLOTQADSA-N 450.583 3.964 30 40 JHEB COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1 12311788 MSOLVWKWSYDULB-QAXHCUEGSA-N 460.487 3.729 30 40 JHEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(I)cc1 12417006 JFLDHNMPTNIZSD-GALDBLJUSA-N 465.316 3.881 30 40 JHEB Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1 13029599 YXTDYNGNEKVBEU-BGABXYSRSA-N 469.545 3.694 30 40 JHEB CCOc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)ccc1OC 13073207 OFAHDOAZINPAED-WYMLVPIESA-N 471.579 3.997 30 40 JHEB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 59523065 JCWWWNFBAYGHSH-LCBPUBMQSA-N 460.512 3.721 30 40 JHEB O=C1NC(=O)N(c2ccc(F)cc2)[C@@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]12 98008430 VGBNZZWYXICGSS-HIFRSBDPSA-N 492.326 3.877 30 40 JHEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1 408850702 CRKZBJGLLZHAHL-FOOJEKODSA-N 474.582 3.672 30 40 JHEB C=CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409296621 ULFQJZBDXUFDET-UHFFFAOYSA-N 473.283 3.831 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)O 1531238574 NSKPOGXKDMLTHV-LFWZTCNZSA-N 488.338 3.854 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 2510406 WBFYOKXKGPWTGB-TZYHBYERSA-N 479.504 3.768 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 3282013 SVDUSOPHSFGCJD-UHFFFAOYSA-N 462.527 3.774 30 40 JHEB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1 16152746 WHFHXJJGCAXQGY-HSZRJFAPSA-N 450.558 3.652 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1OC 20411910 QMOXFXXAZCZGQH-OAQYLSRUSA-N 480.517 3.599 30 40 JHEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2OC)[C@H]1c1ccc(OC)c(OC)c1 32609553 IUFYNFDEDHCYHU-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 101287987 QHHPNQIEJKBARV-NXLSWJSLSA-N 480.536 3.535 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C 102377713 ZBGPAEXSUIRZBX-NPJIAGGLSA-N 494.588 3.632 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C 102804183 JKFJYTHSBSLQPC-IBOXJLQUSA-N 456.451 3.905 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(C(=O)O)c1 409402023 CSCFXUCVWSYMIR-LATRNWQMSA-N 480.904 3.767 30 40 JHEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc([N+](=O)[O-])cc1 409403567 ILBRFXWSBKXDDQ-LATRNWQMSA-N 481.892 3.977 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)cc1 1531244999 JPJJGLFHCOPBOI-FSJBWODESA-N 458.312 3.546 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2 4237135 JLJBGZCSXLTYCD-QFBILLFUSA-N 465.962 3.848 30 40 JHEB biogenic,in-vitro COc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1OC 8398433 STPQWJXEIDYFSL-ZVHZXABRSA-N 469.933 3.568 30 40 JHEB C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)n1 8917380 NQNSMZZZJJPTAA-INIZCTEOSA-N 452.001 3.546 30 40 JHEB C[C@H]1CN(C(=O)c2cccc(Br)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 9245303 OKCYSJRSXKJLCV-OMEIHDDLSA-N 482.425 3.965 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O 9296147 AMMFKRFEDUYWKH-RGEXLXHISA-N 453.516 3.955 30 40 JHEB O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12560630 PUVDVAMTXKSBSJ-UHFFFAOYSA-N 472.613 3.733 30 40 JHEB N#CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)CCCC1 14237459 SJWHIQXLGWXCTH-MRXNPFEDSA-N 450.568 3.650 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 16735007 TZXHZZUEZFGFRQ-HSZRJFAPSA-N 467.518 3.883 30 40 JHEB Cc1c(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C 100271324 UFBCBQQPFSWGKZ-COOPMVRXSA-N 450.502 3.703 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 102864509 LHZKHJVORKZAIN-IYGWJSLMSA-N 492.572 3.560 30 40 JHEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12 408960737 IIRCRMFUULZRFP-BKUYFWCQSA-N 464.522 3.531 30 40 JHEB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3SCCC#N)cc2)C[C@H](C)O1 9404627 AETBXCMPROADPX-IRXDYDNUSA-N 459.593 3.743 30 40 JHEB COc1ccc(/C=N/N(C[C@H](C)OC(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1 9850742 SWBFFVNVYDFBNO-PMFZIYJTSA-N 477.542 3.726 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 9994421 XMTFKMLKUWNOIO-RUZDIDTESA-N 476.573 3.779 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2)cc1OC 13425481 SQRVFRXLTAGYPW-QFIPXVFZSA-N 453.491 3.927 30 40 JHEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 13727975 VZAAGKNGQDVZIL-HXUWFJFHSA-N 452.898 3.609 30 40 JHEB CCOC(=O)c1ccc(-c2ccc(/C=N/n3c(O)nc4c([nH]c5cc(OC)ccc54)c3=O)o2)cc1 17181002 HTWKZDGGDARLDR-LGJNPRDNSA-N 472.457 3.911 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1OC 26841729 IHOWSVUUTQRAEZ-CPNJWEJPSA-N 484.603 3.998 30 40 JHEB CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O 36612632 LBAWFSYBMCIVQA-UHFFFAOYSA-N 494.544 3.800 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1 101303239 NTJBPWACUZEZDW-SJYAKKJOSA-N 464.996 3.501 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102925919 MHGNMPUQYNDFGK-JBCNATCCSA-N 496.907 3.965 30 40 JHEB N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)sc2c1CCCCC2 8826459 ZEWCETYCLYZUBZ-IBGZPJMESA-N 464.547 3.605 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl 8827176 VUFLRTROBJCKJK-JOCHJYFZSA-N 488.943 3.788 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8905011 FHKZWKNDEKCPIG-HSZRJFAPSA-N 461.518 3.959 30 40 JHEB C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1 9303143 UGXLSXSKASSJSJ-UHFFFAOYSA-N 482.009 3.976 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 9339546 VBNLGORJSANCMY-HOGKFDNTSA-N 456.539 3.759 30 40 JHEB Cc1ccc(Cc2c(SCC(=O)O)nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23)cc1 13129742 PYVILYDLBSWDCC-UHFFFAOYSA-N 462.579 3.732 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 35315763 ZMGIBPNCEDGFET-SFHVURJKSA-N 479.606 3.932 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102543043 COHGWGVKIVNHNN-YDJIHCHBSA-N 450.403 3.524 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3C[C@H](C)C[C@@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S 206226522 IPICNEACZIZBBF-NLTVTKDGSA-N 454.621 3.872 30 40 JHEB COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218125785 IBPSWPNOIPLOEP-XQBPLPMBSA-N 465.955 3.751 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409281559 DXFIQLOWYRFAKT-UHFFFAOYSA-N 496.115 3.980 30 40 JHEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(N)=O 409299923 VZRSRZPIBOZASS-UHFFFAOYSA-N 496.445 3.837 30 40 JHEB COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3cc(C)cc(C)c3)o2)n1 2733886 RYSHDXAHVUJQHK-BHGWPJFGSA-N 466.523 3.682 30 40 JHEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8400606 WGAYQSGEFRVJBD-PSYZWBJOSA-N 470.547 3.888 30 40 JHEB CCN1C(=O)/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c2ccccc21 9631239 FCQCNQXWUNDGFJ-FLFQWRMESA-N 465.491 3.578 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 13120576 JKCTZZOIMJBHDB-OAQYLSRUSA-N 464.543 3.638 30 40 JHEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 16742314 IFQKDXXZUQNUEZ-VWLOTQADSA-N 490.556 3.634 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 18198247 DFWATMYSVFGIAM-PEBXRYMYSA-N 477.477 3.628 30 40 JHEB O=C1/C(=C/NCc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575881 XPXAWOYRJQFKSO-JAIQZWGSSA-N 472.519 3.780 30 40 JHEB C=CCn1c(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccccc4OCC)C3)n2)n[nH]c1=S 26042981 UUIJBKHYYMEWBV-AWEZNQCLSA-N 484.607 3.564 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32507702 XADSKKNWLGXNBF-DGJSXLQFSA-N 464.996 3.501 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 102543881 BEGILWZNRIAGOO-NXLSWJSLSA-N 482.552 3.759 30 40 JHEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)C1=O 409126058 NSGLQJUYGNHUNW-ZDLGFXPLSA-N 492.395 3.779 30 40 JHEB CCOC(=O)c1cccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1 409370483 RPVZOWNTCCXFQB-OYKKKHCWSA-N 475.339 3.614 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccnc2)c1 720383 SCJGGDKDSOFJNA-XMMPIXPASA-N 474.513 3.928 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2055176 MRZDWIUFWIVVFA-OAQYLSRUSA-N 473.566 3.896 30 40 JHEB COc1ccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)cc1 3301266 GHESRWUOKLAUSD-UHFFFAOYSA-N 470.554 3.952 30 40 JHEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OCC)cc1 6155986 APWCQYHXHRJKKH-FYYLOGMGSA-N 457.548 3.776 30 40 JHEB CC(C)OCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 9222319 KYZHQLXVNNIXNA-QUPMIFSKSA-N 475.936 3.730 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(OC)c(OC)c1 9237456 FWESDLAGRQSNNS-SBXHHDGASA-N 482.577 3.866 30 40 JHEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1N1CCCCC1 11907233 AWJIVWTVKGUVHH-IOGQSSPCSA-N 456.033 3.588 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccccc1OC 20219787 WDPIHCFAEHBFHL-DEOSSOPVSA-N 476.577 3.962 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1 100837514 MMQQFZCUDYDHLH-LNVKXUELSA-N 461.996 3.997 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102542493 FFWVETBOSIKHGR-JBCNATCCSA-N 467.547 3.864 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F 102598597 MLVRAYZIOMQYEN-ZHHPLPSFSA-N 468.525 3.751 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102871524 FNRMQRZTSAZAGT-JBCNATCCSA-N 464.474 3.944 30 40 JHEB C=CCSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 224515958 UMPXVQWAPNYZMG-UHFFFAOYSA-N 461.034 3.963 30 40 JHEB C=CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br 409089558 IZXACDUMAJZKLC-KPKJPENVSA-N 460.147 3.883 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccc(OC)cc1 409143528 MNZSGGUAFIEYGZ-DMEHKQLVSA-N 471.554 3.921 30 40 JHEB CCOc1cc(/C=N\Nc2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1 409218216 ZJAOFUKZIBNVDI-UCQKPKSFSA-N 462.344 3.531 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1C#N 409407191 SOSUCOGFWMHWBI-WWLNLUSPSA-N 461.905 3.940 30 40 JHEB COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1 1293860 WPQDNEZMTXIIJO-CPHRPENTSA-N 451.335 3.952 30 40 JHEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)CSc2nc(C)cc(O)n2)c2ccccc21 10157844 OARGGUCUWQTSFM-RUZDIDTESA-N 474.542 3.532 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccccc4)CC3)CC2)cc1 11228882 NHVXNPRUADCENW-UHFFFAOYSA-N 465.619 3.830 30 40 JHEB N#Cc1cccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12879361 UIDLODFNZDELCD-UHFFFAOYSA-N 469.545 3.576 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 19922385 UEEFPPJAORYZBD-QDSKXPNFSA-N 491.540 3.638 30 40 JHEB COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCC(=O)O 59105932 JIARDQUDDZCOLW-FRKPEAEDSA-N 481.299 3.952 30 40 JHEB CCCCCn1/c(=N\C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3ccccc3nc21 102913147 YVJKERYFSQBVBO-FAJYDZGRSA-N 455.518 3.851 30 40 JHEB C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC 408873267 RVZXFSYBKULFHA-WJDWOHSUSA-N 485.359 3.691 30 40 JHEB Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c([N+](=O)[O-])c1 409210454 KGTVROLXRPXCET-BUVRLJJBSA-N 462.514 3.995 30 40 JHEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1 409405222 NOEQPRBWNQGTCQ-WJQBNGMASA-N 499.567 3.891 30 40 JHEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C(=O)OC)cc3)S2)cc1 6500781 KGVCOLBTJYGJPA-UOVSXWEZSA-N 455.536 3.852 30 40 JHEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1 8817953 UPRVJLOGFFNIIS-MRJHHRETSA-N 458.942 3.731 30 40 JHEB O=[N+]([O-])c1cccc(S(=O)(=O)N(OS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 9096906 YTZLLISAAAFXRL-UHFFFAOYSA-N 468.896 3.764 30 40 JHEB N#Cc1ccc(CSc2nnc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)s2)cc1 9512021 OPBTVERKMPIIJP-UHFFFAOYSA-N 482.547 3.699 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 19922374 JKBLWFSUMNMWEU-OIBXWCBGSA-N 461.514 3.629 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1OC 20149696 VIAAWQGCEJBJJZ-LJQANCHMSA-N 473.595 3.697 30 40 JHEB C=CCNC(=O)CN1CCN(Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)CC1 23257323 POIZVBXHQHTSIA-UHFFFAOYSA-N 475.062 3.727 30 40 JHEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 33643122 XKNKDKXAMCYBQW-ZINOCKGTSA-N 463.621 3.966 30 40 JHEB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 35421679 ZHOQHXAXWOABPG-UHFFFAOYSA-N 458.540 3.601 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 101299135 HVPDPFHXTUNCRW-FBILQTODSA-N 471.387 3.674 30 40 JHEB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1cccc(I)c1 408529169 CHWFYCVGJZNQJM-AWEZNQCLSA-N 467.650 3.546 30 40 JHEB C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 408769832 PKPKLWRMIFREMN-CNSVBDKNSA-N 499.013 3.525 30 40 JHEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)o1 409124685 CBGXMDRHBWCOQS-BOPFTXTBSA-N 465.940 3.849 30 40 JHEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(N)=O 409293142 JHJANTCPQCVRIN-UHFFFAOYSA-N 468.469 3.565 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1 4766514 XRQFCXJFNSBLOU-ZFGLAFRWSA-N 453.535 3.881 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 8982222 FXMNDEVNVPODCC-FQEVSTJZSA-N 486.908 3.909 30 40 JHEB Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1 9426810 DSJGBBLSHPVKTJ-UHFFFAOYSA-N 474.373 3.941 30 40 JHEB O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 12375927 ZTCBAAQUOYXUQV-UHFFFAOYSA-O 462.485 3.910 30 40 JHEB O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 12376609 XZAQTXOMVJMOAI-UHFFFAOYSA-N 486.347 3.916 30 40 JHEB COc1cc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC 12822462 WWHCZTVDIZSWKD-UHFFFAOYSA-N 477.517 3.716 30 40 JHEB COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)c3ccc4c(c3)CCCC4)S2)cc1OC 16754362 CQLVAEPMSZXRTF-FDCKDHBTSA-N 451.548 3.777 30 40 JHEB C/C(=N\CCCN1CCOCC1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O 18106379 BHZKIWIBDFEQPN-NLRVBDNBSA-N 461.591 3.974 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 20177793 OUUXMPZGTPJTOU-GNSUPJDDSA-N 487.618 3.995 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 20219890 ZSVJTIJCBLFMCX-OAQYLSRUSA-N 450.491 3.590 30 40 JHEB biogenic COc1cc(/C=C/C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1OCc1c(C)noc1C 21229956 QITFGSFXWOIAFY-YLEPIKALSA-N 469.538 3.878 30 40 JHEB C=CCn1c(S)nnc1-c1sc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)nc1C 26295898 MNXMMFVHLPMGGD-UHFFFAOYSA-N 462.988 3.597 30 40 JHEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 32506386 PAFNQQZPGWMIFR-JKNLUAKBSA-N 468.522 3.940 30 40 JHEB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34889273 CIWYQHNBRLXKBA-UHFFFAOYSA-N 485.591 3.702 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1[N+](=O)[O-] 36312474 YHLSFXSTRHLTIX-AFUMVMLFSA-N 476.518 3.522 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C 102878826 BGMBDIQMCUIEFO-COUQNMRISA-N 489.528 3.834 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)s1 225557774 VKVJZFXTJRZDEA-GFCCVEGCSA-N 459.018 3.509 30 40 JHEB O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nccs1 3028374 JVOYWHSQBCQQLR-UHFFFAOYSA-N 454.324 3.718 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9313375 URGMTHSYOSROSZ-XMMPIXPASA-N 488.496 3.649 30 40 JHEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1 12421326 CGCYMVRSWBFGHD-IBGZPJMESA-N 452.536 3.625 30 40 JHEB C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OCC)cc1 13508027 TVGPPJCOJPSGCP-DEOSSOPVSA-N 467.566 3.613 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20218931 FJFVKGRUJJSFGN-CFQHJMILSA-N 480.561 3.769 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)N(Cc3ccc(OC(F)F)c(OC)c3)C3CC3)cc2C1=O 29767040 QXHMAVCIAYHRGL-UHFFFAOYSA-N 456.445 3.883 30 40 JHEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)c1 44974023 OVBKTXYRDRRGBY-JOCHJYFZSA-N 487.556 3.803 30 40 JHEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)ccc2O1 94988290 FZJJGHPHYXHDRU-WAIKUNEKSA-N 459.502 3.581 30 40 JHEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1 102509573 HZHFBGNBAGLCSG-AYWGPLOBSA-N 451.567 3.942 30 40 JHEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3Cl)C2=O)cc1 408535768 ORJIUEHOGVBCHL-ZDUSSCGKSA-N 450.676 3.713 30 40 JHEB CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1 408879451 GGITUSNNYUBSEF-QULSYZCUSA-N 451.478 3.536 30 40 JHEB C=CCNC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(=O)NCC=C)cc3)CC2)cc1 615000314 SVECKJBZCPZZJW-UHFFFAOYSA-N 488.588 3.902 30 40 JHEB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC3(C#N)CCCCC3)nnc12 9509344 HSEWQUHGPWZDRS-UHFFFAOYSA-N 472.574 3.777 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 16741631 ZQYFALOTDQCFPJ-OFJJYEOVSA-N 479.529 3.785 30 40 JHEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 70692332 JNTPTHFPUSDLKD-FZWJYWERSA-N 472.582 3.680 30 40 JHEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1cccc(Cl)c1 105757325 GKBPEWAQXZAUSH-HZYJKNPPSA-N 472.998 3.633 30 40 JHEB COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408729257 DAQWGRBMUNRWPS-IWIPYMOSSA-N 456.466 3.565 30 40 JHEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2OC)S/C1=N\c1cccc(C(=O)O)c1 409073953 UYNYJENLMXYNDH-BYFAHHBGSA-N 457.464 3.934 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCC)C1=O 409086566 VXSDUWLNWCONLR-UVTDQMKNSA-N 454.342 3.806 30 40 JHEB Cc1nnc(N/N=C(/C(=O)[C@@H](C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N 8653123 UMISVUAVIQYMBX-UHSMJDOASA-N 467.320 3.559 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1Cl 8859412 SLRHBNSYGSASAK-NRFANRHFSA-N 491.371 3.913 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@@H]1COc2ccccc2O1 9111776 CBACUHPNIJKYRV-QFIPXVFZSA-N 493.589 3.544 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1 9282329 ISUVXZLTPXNGNG-RUZDIDTESA-N 494.588 3.783 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)cc2)cc1OC 18196995 AQFDESNXCRDLET-SZNDQCEHSA-N 451.914 3.947 30 40 JHEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Cl)c2)cc1OC 18200739 CUNXEQCZVNHCDL-SZNDQCEHSA-N 451.914 3.947 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccc(F)c1 20310242 NZKIQQJCRKMALC-JOCHJYFZSA-N 456.514 3.850 30 40 JHEB CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)N1C 31852856 NJPVKXDGHZNBHC-JQPYUCLTSA-N 484.295 3.697 30 40 JHEB COc1cc(C(=O)/C=C/c2cnc3c(c2)c(C)nn3[C@H]2CCS(=O)(=O)C2)ccc1OC(F)F 62590188 VYRRIAMVHNDGRO-WMHVBEDNSA-N 477.489 3.605 30 40 JHEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)O)c1 409324748 VHMVKCIFERCBKY-UHFFFAOYSA-N 458.312 3.847 30 40 JHEB Cc1cc(C)n(CCCNC(=O)c2csc(Nc3cccc([C@H]4CCCN(CC#N)C4)n3)n2)n1 585293345 FFZZUZWRYRRONN-IBGZPJMESA-N 478.626 3.618 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNC(=O)Nc3ccccc3)C[C@H]1C)C2=O 604405238 XWALRONGBITIMW-PWECECGKSA-N 499.951 3.575 30 40 JHEB biogenic CNC(=Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 3671561 YSZAEKRWZZYNMO-OAHLLOKOSA-N 483.880 3.825 30 40 JHEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CC(C)C)C3=C2C(=O)CC(C)(C)C3)c1 4019209 SWIIFZHQFJLHNS-QFIPXVFZSA-N 452.473 3.868 30 40 JHEB C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1 8871154 RRFQSTHCJTWXSZ-STXHMFSFSA-N 456.955 3.935 30 40 JHEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 8872730 OXMDVFVKNUVMQE-LPYMAVHISA-N 499.329 3.569 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC 9008500 UVSOMDAVZDDJCM-NHFXJNLRSA-N 457.596 3.922 30 40 JHEB Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2cc1C 9708053 HZTIMXCYRWBFCY-UHFFFAOYSA-N 467.576 3.984 30 40 JHEB C#CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1OCC 13097897 OSZNBOZBKXMKKQ-PKTZIBPZSA-N 492.963 3.675 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1 15118424 SEUYXGKIQSSYRP-UHFFFAOYSA-N 455.543 3.679 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196560 DKPDXAZAHPDRAE-DHRITJCHSA-N 495.370 3.931 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20263478 XDVOVAWFVJOSNS-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)ccc1O 102432284 YAVLBSIWGCXNDH-HOGKFDNTSA-N 455.507 3.566 30 40 JHEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1 222750997 YOCSATJKLDLSOZ-UHFFFAOYSA-N 453.564 3.824 30 40 JHEB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]43)[C@@H]21 226785096 SMULILOLKTXITO-BZLDOAAESA-N 474.007 3.743 30 40 JHEB COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)ccc1Cl 408723405 VKCHDBXERDPSOW-QTAIDYQBSA-N 450.878 3.918 30 40 JHEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409072001 RFAHBECSXMZJCG-XBLUXWHVSA-N 456.314 3.620 30 40 JHEB Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3C#N)c2)c(=O)n(-c2ccccc2)n1C 8966238 QFEWHFDLFSIPDD-UHFFFAOYSA-N 481.512 3.626 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1 9046306 RGVCIBUYSKYHNT-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9223005 WMSYSDITURCTCZ-BGABXYSRSA-N 469.545 3.614 30 40 JHEB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)ccc21 11726359 OSXFAZCCCGQGSN-WNAAXNPUSA-N 481.603 3.590 30 40 JHEB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1 16152744 WHFHXJJGCAXQGY-QHCPKHFHSA-N 450.558 3.652 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl 32503717 CJIUFUSHACELJX-PKBLUPHSSA-N 469.415 3.833 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100972570 BQOYZDBCXPOZPG-OCLJWFPGSA-N 481.958 3.683 30 40 JHEB CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 101011822 JSMLJHVNWQPILB-BKKFENPESA-N 462.736 3.760 30 40 JHEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 138611628 BCZVEWBCIIAWSG-RIYHHTFRSA-N 454.567 3.707 30 40 JHEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408727480 ZNKJIOSOCXYXFO-QLBKFZMHSA-N 462.418 3.826 30 40 JHEB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 408727581 FODYDAMDXUHDFO-JIRKYJOESA-N 468.465 3.527 30 40 JHEB CCCN1/C(=C\C(=O)c2ccc(OC)cc2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O 2400567 WJYCWFSZVQLLDQ-JWGURIENSA-N 473.529 3.955 30 40 JHEB COCCOC(=O)c1c(C)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccco1 9428112 QDYWSCDILRJMJF-UHFFFAOYSA-N 457.552 3.866 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 10002070 AYFVSGLHXGWDRC-UHFFFAOYSA-N 495.605 3.759 30 40 JHEB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@@H](C)C(=O)Nc1sccc1C#N 12792039 SIEGNJCGXOPOIE-HNNXBMFYSA-N 462.597 3.632 30 40 JHEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1 18039085 GUBSPNRVWKTBMP-UHFFFAOYSA-N 463.943 3.712 30 40 JHEB CCOC(=O)c1c(NC(=O)CSc2nnc(/N=C(\O)OCC)s2)sc2c1CCC2 32891722 ICZZJBSPLAFDGQ-UHFFFAOYSA-N 456.571 3.578 30 40 JHEB COc1ccc(N2N[C@@H]3C=C(C)C(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)=C[C@H]3N2)cc1 96190214 CDCRUNDMMQIWLE-JITSVESLSA-N 491.555 3.911 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102490180 SQWMBUZXBZZGFH-SBXHHDGASA-N 482.552 3.759 30 40 JHEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918597 OTISSVUPJCZLPE-BCHOCSQLSA-N 496.652 3.724 30 40 JHEB CCOC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1 408723016 KTLNXOCJIQOJTH-BAWWGMJKSA-N 451.478 3.613 30 40 JHEB COC(=O)c1cc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl 408740015 CMTHZCPDTUFTPJ-BMZJSHLCSA-N 494.754 3.656 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O 409317695 RIWDWAHODYFCFQ-UHFFFAOYSA-N 471.355 3.985 30 40 JHEB NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409318912 YMRXNGBISJOTHJ-UHFFFAOYSA-N 483.366 3.953 30 40 JHEB COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC#N 409346189 NOLJQTVGXXXQQN-BOPFTXTBSA-N 459.936 3.797 30 40 JHEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 1531128413 LTCLIXUQRPFGMR-YVNNLAQVSA-N 475.299 3.961 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C(F)(F)F 3631457 MFTVFIXMSFCEPN-VOZBZGINSA-N 451.441 3.882 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1 4766313 ILGMGWYBJLCLAI-JEWAVWJGSA-N 453.535 3.881 30 40 JHEB CC1=C(Br)C(=O)C(Br)=C(C)C1=NS(=O)(=O)c1cccc([N+](=O)[O-])c1 8741527 VROBZAJELYUFDU-UHFFFAOYSA-N 478.118 3.645 30 40 JHEB C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@@H](C)O1 9158025 YPVFASATRXVERZ-SMZSATKYSA-N 454.577 3.604 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccncc1)C(F)(F)F 12402192 KBNOTJUIPXUQFN-HSZRJFAPSA-N 457.452 3.798 30 40 JHEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20262818 IEUZFSXJJCTEGV-VWLOTQADSA-N 494.588 3.785 30 40 JHEB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 27104798 QFOAJBZREQERHM-UHFFFAOYSA-N 474.348 3.894 30 40 JHEB CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccc(Cl)cc2Cl)N1C 31852859 NJPVKXDGHZNBHC-PEIXDBIRSA-N 484.295 3.697 30 40 JHEB N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1 101270019 VVZOMEOMYHNZLO-DJIXWYQQSA-N 481.430 3.782 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(C(C)C)s2)c1OC 102738523 FLPDQWJJASAMEO-IBOXJLQUSA-N 455.492 3.898 30 40 JHEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc4c(c3)OCO4)NCC)C2=O)cc1 102845456 SYOAZPZWFPHCCO-HXUWFJFHSA-N 455.536 3.866 30 40 JHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)N[C@@H](CS)C(=O)O)CC[C@@H]12 118918914 HZWGULSLCDETLM-JGCBFKIQSA-N 493.666 3.789 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409342723 GOWGIZFCVPNXOB-LBPRGKRZSA-N 462.988 3.796 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409365769 ONQHKECYXOAULZ-QGZVFWFLSA-N 493.589 3.781 30 40 JHEB CCCCC(=O)O[C@]1(C(=O)CO)[C](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1560406099 QXYUQNCFHICUQU-CMCOHCKLSA-N 475.577 3.595 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1 4788214 VBHRPQVUOXZALY-UPNLOYSTSA-N 453.535 3.794 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1 8926681 VPMYOGDOZNOJKR-VWLOTQADSA-N 494.563 4.000 30 40 JHEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC 9045279 ZRPPZEBAHRWGCA-NXLSWJSLSA-N 482.577 3.866 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 9375365 UBUDQOQDVMMIOE-SFHVURJKSA-N 450.476 3.842 30 40 JHEB C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(F)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 13607241 UXQCSAHOXKOJMJ-GLYQVZKVSA-N 485.581 3.651 30 40 JHEB Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3C)c(=O)n2-c2ccccc2C)c1 13749773 XDWXWVWKRYRZBT-VVZDOHCZSA-N 465.578 3.966 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32507604 BLSNZVKQCMUMDO-JLBSRVSVSA-N 473.378 3.977 30 40 JHEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 34713947 PXCSVGRARUEHQK-GFCCVEGCSA-N 462.988 3.796 30 40 JHEB CCN(CC)c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c(OC)c1 38822564 YQXYOEFDKJMWIK-TURZUDJPSA-N 490.612 3.621 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2OC)cc1F 102748283 CWCGSMNCTLBADS-GHNGSUTGSA-N 455.467 3.629 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102862713 ABMFIEXVKIWYSV-ZHHPLPSFSA-N 461.518 3.802 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 102931916 GAEMFGXQQXXTNP-ZHHPLPSFSA-N 484.980 3.883 30 40 JHEB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 222783918 NBDXFLABXGMIPR-UHFFFAOYSA-N 453.564 3.742 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O 409331541 DOXKRSNMXHXSLD-UHFFFAOYSA-N 473.283 3.827 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409360491 AGGDHHSGFCJZMR-UHFFFAOYSA-N 465.579 3.750 30 40 JHEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 9014923 IHSQNQOZKQZEIO-XMMPIXPASA-N 464.562 3.632 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 9043885 PENCPUIDTKIESG-SBXHHDGASA-N 498.576 3.529 30 40 JHEB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1 9223707 MKFHFJXRWGIWMG-LOSJGSFVSA-N 461.525 3.986 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1 9323253 SOOSBFNCWLHZIV-UHFFFAOYSA-N 450.560 3.992 30 40 JHEB Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2c3c(sc2n1)CCCCC3 9378038 UIUSTRPYUKAGAI-UHFFFAOYSA-N 467.620 3.651 30 40 JHEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9464867 MSPXACGGGRNXCU-XMMPIXPASA-N 473.481 3.951 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 9556971 NYYUSSQQJNKMNI-XHCCPWGMSA-N 460.530 3.663 30 40 JHEB COCCCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1 13043439 MCYSHIDIUMRPSY-MXHYXOMCSA-N 467.572 3.933 30 40 JHEB COc1ccccc1NC(=O)c1ccc(NC(=O)CO/N=C(\N)c2ccc(Cl)cc2)cc1 15572921 ZUEJRPCKCNSARW-UHFFFAOYSA-N 452.898 3.877 30 40 JHEB COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)c1 18198059 RNOAOOOAKNHSEN-OYLFLEFRSA-N 462.506 3.728 30 40 JHEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 33741003 YZILFXWJJAFNOW-MJWYBRSISA-N 495.494 3.898 30 40 JHEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2nc(N(CC)CC)sc2c1=O 65320050 MPXQKHAKFWXTMB-UHFFFAOYSA-N 465.551 3.894 30 40 JHEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102860385 ZHRAYPOVFWDJRP-VAGBDARLSA-N 464.562 3.782 30 40 JHEB COCC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccccc1Br 103372085 QADCNTGBKOBQCG-CUAZKVIDSA-N 487.379 3.739 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC 408805286 FVIQZSOBVJBWIE-MHWRWJLKSA-N 483.318 3.753 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1 409277637 CEMBXXQSTJGCFZ-JTQLQIEISA-N 464.703 3.855 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409402718 FYGPKMIDBNLKKY-QXVOXHNYSA-N 473.529 3.552 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2 409407150 LHBZISWDFIIOTO-MFRYECHYSA-N 495.875 3.697 30 40 JHEB O=C(O)c1ccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Cl)cc2[N+](=O)[O-])cc1 409408791 ROWIOGZYZUUANC-HZVDNRATSA-N 495.875 3.666 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccc(O)c1)C2=O 524729318 OEUVPZAJOGHJGY-XPZKFQLMSA-N 483.904 3.543 30 40 JHEB biogenic Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(C[C@@H]2CCCO2)c1C 8860854 OCJYVEOENNFZGZ-RBBKRZOGSA-N 464.566 3.702 30 40 JHEB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N 8994533 TZDIGRIEKDVVOB-BKMJKUGQSA-N 453.454 3.679 30 40 JHEB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)Nc1ccc(C#N)cc1 9258860 RZVPCAAECSOAFB-KRWDZBQOSA-N 467.481 3.581 30 40 JHEB O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1 9373277 CUWINULYBRRGTA-FYJGNVAPSA-N 453.505 3.821 30 40 JHEB CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N 9933366 YCRVBCTWVVFWJQ-WJDWOHSUSA-N 486.347 3.581 30 40 JHEB CC(=O)N(C)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 16139006 CUVDIUDOMBQPGV-RWEWTDSWSA-N 456.462 3.797 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32503999 LOSQGGCIOYPDPB-OLRZEJHZSA-N 469.415 3.833 30 40 JHEB C#Cc1cccc(N(Cc2ccco2)C(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)c1 72240583 LQWAKCQKIJUVDH-UHFFFAOYSA-N 451.548 3.621 30 40 JHEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1 102494067 ZEGGJFQGZJZFCT-NPJIAGGLSA-N 494.588 3.628 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC 102932898 XILGRUGOEXVVEK-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC 8742423 XBFGVKSLARFIQL-YDJIHCHBSA-N 458.942 3.731 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1OC 9177085 SJZFSSBPFDYUAD-MRJHHRETSA-N 456.514 3.606 30 40 JHEB CCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9210172 PSDYZKKXTIWQAN-NHFJDJAPSA-N 476.334 3.743 30 40 JHEB CC(=O)/C(=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)C(=O)c1ccccc1 9539940 WZRRLGTVALOTTG-HAVVHWLPSA-N 465.527 3.823 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 9619873 CBLMJNKOFCILFD-UHFFFAOYSA-N 479.562 3.880 30 40 JHEB CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O 13810838 DALFKJWPESGNFP-LSYYLFBPSA-N 481.577 3.748 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1 20132440 LUJBINAWIPTVCG-DEOSSOPVSA-N 476.529 3.742 30 40 JHEB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 28962892 YWAHWXBQLHDIDS-HNNXBMFYSA-N 491.495 3.695 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32503997 OXRVELABMYYYFM-QVYPKILJSA-N 469.415 3.833 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 102537546 BLDDBZCDFANOMD-NPJIAGGLSA-N 471.557 3.952 30 40 JHEB O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102891281 UQIOUXYIWUXGBH-IBOXJLQUSA-N 452.404 3.586 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 408702762 QOEMOCZCBVWQGS-NRFANRHFSA-N 454.479 3.997 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409365531 YAPHJSRWNSCJJR-INIZCTEOSA-N 479.562 3.693 30 40 JHEB O=C(Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21)N1CCOCC1 409407045 ZLFQZTHVSNLNMQ-UHFFFAOYSA-N 491.551 3.759 30 40 JHEB C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2110701 JSTXBRBBTWDIMI-HFZDXXHNSA-N 459.546 3.835 30 40 JHEB biogenic CCCOc1ccc([C@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4789051 OTEHOHLNSOGNCY-YROCYRMSSA-N 485.577 3.668 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1 9174624 SAHCIPOWVSZNOQ-YDJIHCHBSA-N 473.367 3.831 30 40 JHEB Cc1csc([C@H](C#N)C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)n1 9467611 SUTAZLBOVROHPI-UKRRQHHQSA-N 486.644 3.859 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 9492406 DIDVDUGJJZERAL-UHFFFAOYSA-N 493.585 3.835 30 40 JHEB C=CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1 9587184 JLTOTQGBVVWKPI-FMIVXFBMSA-N 491.407 3.560 30 40 JHEB COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)c(O)c1 12490983 CULNYHSRVYKPNM-BUHFOSPRSA-N 468.525 3.757 30 40 JHEB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3cccc(C#N)c3)n(C)n2)cc1 12602788 VUFFLWQAJMCQRR-FJIJXJHWSA-N 470.577 3.967 30 40 JHEB biogenic,in-vitro C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C 12658707 LVZNVGXDIBZHPV-ZNCXYXDJSA-N 496.648 3.850 30 40 JHEB C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O 12663002 HZWGULSLCDETLM-YCWZHSHXSA-N 493.666 3.789 30 40 JHEB O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c([N+](=O)[O-])c1 15906607 GDXGICDFWFCHSW-FYJGNVAPSA-N 454.468 3.909 30 40 JHEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 101293972 NSWSRFPJIHRFMA-AYWGPLOBSA-N 482.964 3.659 30 40 JHEB Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 101318141 KIHFAHAYNDLOSQ-SJYAKKJOSA-N 464.996 3.637 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 102883239 MVABRULKTQEAIS-CFOFYBNBSA-N 457.910 3.958 30 40 JHEB Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)cc1 113559940 ROMCODLMTWYYBW-NOUTYMABSA-N 480.611 3.873 30 40 JHEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccccc1I 408591510 UNQBPZNASGBCGY-DWQSROSMSA-N 485.325 3.840 30 40 JHEB NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409292285 FZOVQRDRIOXUMB-UHFFFAOYSA-N 466.419 3.829 30 40 JHEB CCCCN1C(=O)[C@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2399666 GECSYAASOYKXRN-NRFANRHFSA-N 472.529 3.860 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(O)C(=O)N1CCN1CCOCC1 8972481 QECUDOGOWZASJF-XMMPIXPASA-N 498.551 3.532 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F 9109915 QZVXKSZCYAPVQS-QFIPXVFZSA-N 461.415 3.942 30 40 JHEB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C#N)cc2)NC(=S)N1C[C@@H]1CCCO1 9124909 HBLHJPAPDPAIJA-UNMCSNQZSA-N 477.546 3.789 30 40 JHEB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC#N 9233021 JWKZWXWROYSWCO-UDWIEESQSA-N 451.504 3.889 30 40 JHEB CCCn1c(CCC(=O)Nc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9731514 CHDSUNNDNXSZRV-UHFFFAOYSA-N 465.579 3.674 30 40 JHEB C=CCCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OC)ccc3n2C)cc1 12139825 UXVXBYXTQUCISB-WCWDXBQESA-N 471.604 3.742 30 40 JHEB CNC(=O)C[C@H]1S/C(=N\c2cc(C)ccc2C)N(CCc2ccc(OC)c(OC)c2)C1=O 12797656 LQVFNEKJCRVYOF-MONKAWABSA-N 455.580 3.631 30 40 JHEB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3ccccc3C#N)nc2c1 13147553 ZDWDIRPVZXCHLO-UHFFFAOYSA-N 470.510 3.775 30 40 JHEB COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN1CCOCC1 20150084 RMVPYQWZUIKWHT-XMMPIXPASA-N 476.529 3.742 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1 101287591 XBEMRECGYOQODU-SBXHHDGASA-N 473.529 3.969 30 40 JHEB C[C@@H]1CN(C(=O)c2cccc(OC(F)F)c2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 102338285 QCGVORJTJOKBCN-HERUYACRSA-N 469.535 3.804 30 40 JHEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)ccc1OCC(=O)OC 409057711 HTYZGLKFKSEIFH-ZMRUXAQUSA-N 484.530 3.959 30 40 JHEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc(OC)c1O 409212896 RPBUUOQILCOWGB-PDGQHHTCSA-N 456.545 3.684 30 40 JHEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409286579 ZCQPBFUQDHCOMR-SNVBAGLBSA-N 494.729 3.864 30 40 JHEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC 409356169 FQXIQEPGGNOXOW-BKUYFWCQSA-N 450.516 3.999 30 40 JHEB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C(C)C)cc3)c2=O)=C(C#N)[C@H]1c1ccc(C(C)C)cc1 2051430 VKZJERGLTYMWTL-JXCKLXDISA-N 499.636 3.757 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F 9328902 QXJFLNPVUFYCSO-UONOGXRCSA-N 474.587 3.978 30 40 JHEB COc1ccccc1-n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2 9642363 IHVRDBKOBLPVRH-UHFFFAOYSA-N 454.581 3.994 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 12363830 LWGMZSXGBRSPCX-YXMNTCDSSA-N 477.564 3.825 30 40 JHEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 12878205 XHRJCMVVIQIIGO-LZJRUEQQSA-N 466.574 3.646 30 40 JHEB biogenic COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1 13725680 BACPIUWQNZHVBR-HXUWFJFHSA-N 482.562 3.642 30 40 JHEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc([N+](=O)[O-])c1O 18195883 JPEAZKBDVMNROQ-IBGZPJMESA-N 476.489 3.989 30 40 JHEB CCN1CCN(CC(=O)/N=C2\Nc3ccccc3N=C(C)[C@H]2c2ccc(OC)c(OC)c2)CC1 23352612 MQKVKDPWJXWAFR-VWLOTQADSA-N 463.582 3.568 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cccc1C 33401721 WZTZHNFLKDJNGP-UHFFFAOYSA-N 467.570 3.923 30 40 JHEB CC(C)N1CCC(NC(=O)c2csc(Nc3cccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1 585293464 HTDFOLGJAWVLNI-GOSISDBHSA-N 467.643 3.587 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N 2255071 YUFVPQZDFSOJRA-WQRHYEAKSA-N 454.577 3.550 30 40 JHEB COc1ccc(-c2oc(/C=N\NC(N)=S)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC 5824201 PHNWBQNPWVTOQH-MYKKPKGFSA-N 486.506 3.723 30 40 JHEB COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n21 8425908 YHAWWZKDDVHZQS-BLJGQIRFSA-N 470.550 3.692 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc1OC 8817349 SFLOAILQQWNZCS-AYWGPLOBSA-N 494.544 3.832 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 9312182 GSUZVZBVUZUVNY-VAGBDARLSA-N 464.562 3.782 30 40 JHEB COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1O 9356732 YIJMFHIESLPXQY-QHCPKHFHSA-N 468.550 3.718 30 40 JHEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC 9431961 PUVRZKVPRYAFBE-MHZLTWQESA-N 458.514 3.678 30 40 JHEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccc(OC)cc1 9639447 JNUMXLLAESMCRP-UHFFFAOYSA-N 483.619 3.910 30 40 JHEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1 9783784 USXOTFOHGALYEO-FQEVSTJZSA-N 494.642 3.975 30 40 JHEB CNC(=O)C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O 12797679 NMAXDMODPNNRNB-DASRABTFSA-N 493.532 3.616 30 40 JHEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O 13881299 KKXOJXOUBHQKGU-CFEZCKOSSA-N 478.618 3.902 30 40 JHEB Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 16106925 GVRCOKIIASIJSH-UHFFFAOYSA-N 451.573 3.742 30 40 JHEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1 20293030 HXDYXSRJUUVNNN-XMMPIXPASA-N 480.561 3.777 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32635012 HKGPBUBBNFAGFJ-BOJWAVRLSA-N 463.394 3.626 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 34852434 ASZVMJSYURIZMD-OOVCCDCVSA-N 470.522 3.858 30 40 JHEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102862072 OLLLUULVJYYPKA-ZHHPLPSFSA-N 470.541 3.997 30 40 JHEB CC[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409354141 YXQPLPATDKTBFK-LLVKDONJSA-N 461.272 3.832 30 40 JHEB COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1OC 902867 RSDTZVVRZAJHNH-HXUWFJFHSA-N 460.324 3.993 30 40 JHEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 2618243 VCZKRPFKQZOHKC-UHFFFAOYSA-N 464.551 3.506 30 40 JHEB CCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(S(N)(=O)=O)ccc21 3372076 WYSUTALILMHGTK-UHFFFAOYSA-N 489.648 3.636 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1Cl 8827177 VUFLRTROBJCKJK-QFIPXVFZSA-N 488.943 3.788 30 40 JHEB Cc1cc(C)n2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3cccs3)nc2n1 9833381 WQVUJQWUBIEPIZ-UHFFFAOYSA-N 451.581 3.872 30 40 JHEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 16753224 JDTSZDWMUITLAS-XDBZFTIUSA-N 470.525 3.821 30 40 JHEB biogenic C#CCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21 17083403 JAQOYJIKNJIASP-IBGZPJMESA-N 463.125 3.652 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33733858 RKIOBYFTTAESHY-OAHLLOKOSA-N 469.542 3.834 30 40 JHEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1 36395548 RPNOTLDXKMJLDH-HNNXBMFYSA-N 492.648 3.799 30 40 JHEB N#Cc1c(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]42)sc2c1CCCC2 101293974 BOGPDTNBBYAQKN-KXYKCTRLSA-N 488.525 3.581 30 40 JHEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 102533479 APEPSRWPZAOMQH-ONLXDWTESA-N 490.600 3.887 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1 108071607 SITSQQZGJMVHFY-UHFFFAOYSA-N 473.961 3.960 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc2cnccc12 408740764 HZLHBRCKLZJQRD-BRUSPLQXSA-N 453.321 3.764 30 40 JHEB O=C(O)COc1ccccc1/C=C1/SC(=Nc2ccccc2I)NC1=O 408749037 KJXQCSAUOJBUIF-OQLLNIDSSA-N 480.283 3.646 30 40 JHEB C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 408808978 GZJKFEDJBHMHDL-GJFKPFFXSA-N 499.567 3.525 30 40 JHEB O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1 408975136 ICLIYDMCNZYMAX-AFUMVMLFSA-N 465.489 3.654 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409340633 AEMNBCRHCYSORC-UHFFFAOYSA-N 499.980 3.565 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1 8858344 JYKKROWTRUEQSO-QHCPKHFHSA-N 468.550 3.677 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1 8859461 HNLDHPMUPINUBN-IBGZPJMESA-N 475.998 3.714 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328896 QXJFLNPVUFYCSO-ZIAGYGMSSA-N 474.587 3.978 30 40 JHEB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)o1 11852354 SIWKZLOSYGQQFS-UHFFFAOYSA-N 469.548 3.782 30 40 JHEB COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 12402367 NAVLTQMAMSBLKH-INIZCTEOSA-N 455.429 3.702 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C1=O 12978602 CONPFZFFFNDLPK-UHFFFAOYSA-N 479.842 3.852 30 40 JHEB Cc1ccccc1Nc1nc(N/N=C/c2cc(Br)ccc2O)nc(N2CCOCC2)n1 13940717 LLZUEUCYVRPEMO-YDZHTSKRSA-N 484.358 3.674 30 40 JHEB O=C1/C(=C/c2ccccc2Br)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1 22935528 MJHPZYXHVBWHCX-BKUYFWCQSA-N 471.351 3.549 30 40 JHEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 35355147 VPRLQRSBPLVZJW-OAHLLOKOSA-N 494.901 3.781 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)c1 85945444 UPQHQPGDOCHKLG-QFIPXVFZSA-N 477.517 3.578 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N/N=C(\C(C)=O)C(=O)Nc2ccccc2)c1 101528617 MZOFJDXJLJUUTM-ZZIIXHQDSA-N 494.573 3.906 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 102721816 GSUJYKUDRNQCRJ-MOBKVPTQSA-N 478.476 3.868 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl 102925014 UTPHLGLAGNFCOT-MRJHHRETSA-N 458.942 3.731 30 40 JHEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102928639 UHCQXMXNRLBZGV-LEQIOXTRSA-N 451.519 3.867 30 40 JHEB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1cccc(I)c1 408529170 CHWFYCVGJZNQJM-CQSZACIVSA-N 467.650 3.546 30 40 JHEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1O 409202681 SPCPNWXOKXWWES-OCKHKDLRSA-N 468.487 3.533 30 40 JHEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1 2634761 NSWUUZNOHFQYGB-UHFFFAOYSA-N 483.373 3.810 30 40 JHEB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4C#N)cc3C2=O)cc1 3363481 SBXAQIQFUZMNEO-UHFFFAOYSA-N 469.453 3.553 30 40 JHEB CN(Cc1ccccc1N1CCCCC1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 12594020 OEFXYKDBUVHPPI-UHFFFAOYSA-N 480.634 3.608 30 40 JHEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3ccccn3)Nc3nc(C)cc(C)n3)c2c1 18077343 FTJJKECKYSECKH-UHFFFAOYSA-N 489.605 3.897 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 20101282 IJBGDBHZDJSQDJ-NRFANRHFSA-N 458.942 3.974 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32506597 JCYUIBDAFWDPJH-CWGLBDHTSA-N 485.414 3.846 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102703887 ODQDEUZKNVUZHP-SBXHHDGASA-N 464.562 3.538 30 40 JHEB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 103104857 CLFDVQHTHNSHID-VMPCVLLUSA-N 481.383 3.844 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 107595791 WNHYWNUGAMGAJY-AWEZNQCLSA-N 457.506 3.964 30 40 JHEB Cc1ccc(O[C@@H](C)C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c(Br)c1 108095222 JASMIBONXPXTBN-INIZCTEOSA-N 482.382 3.913 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1OC 408740201 DTNLQXUSYMMMEU-XDHOZWIPSA-N 452.532 3.662 30 40 JHEB COC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408789599 KLMQOFDSWMTGDS-HXUWFJFHSA-N 498.329 3.742 30 40 JHEB CCOC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408931253 JBOCIYAMZGQGRA-OEAKJJBVSA-N 494.329 3.820 30 40 JHEB COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCC#N 9562165 FKECHVAPBWFCBA-SBJJXXPASA-N 465.531 3.851 30 40 JHEB N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)NCc1nc2ccccc2s1 12746829 OOWRIQBIFITFFR-UHFFFAOYSA-N 474.571 3.806 30 40 JHEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1nc2c(s1)CCCC2 15969034 FRIGORQTLQRSPG-IRXDYDNUSA-N 475.636 3.653 30 40 JHEB CCCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 16740941 UIXHTFLFOQDACU-MYKXQOSBSA-N 450.504 3.767 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20561455 OTEHOHLNSOGNCY-YTJPUZGESA-N 485.577 3.668 30 40 JHEB N#CCn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O 23967795 VZDYTFFKMYPEHT-UHFFFAOYSA-N 469.570 3.607 30 40 JHEB CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 57061441 XMFCLLLAVVNUDO-FQEVSTJZSA-N 487.560 3.631 30 40 JHEB aggregator CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 102170215 MBRRHRZDNOOFNG-ZHHPLPSFSA-N 484.618 3.927 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 102554591 FNHQEYMREDRGCH-SLIIYKDFSA-N 453.451 3.540 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC 102798498 VXLXDLHPHFWGLO-LFVOPCPISA-N 451.504 3.798 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 102862139 BZEXLXJVZKPXHW-DPEHCCBOSA-N 485.499 3.834 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 102864505 LHZKHJVORKZAIN-VAGBDARLSA-N 492.572 3.560 30 40 JHEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2)S1(=O)=O 224571433 KMJYHJXEPCXMEO-UHFFFAOYSA-N 460.555 3.977 30 40 JHEB CN1CCc2c(sc(NC(=O)CSc3n[nH]c(C45CC6CC(CC(C6)C4)C5)n3)c2C#N)C1 408583443 URNHPZCCOCBRBH-UHFFFAOYSA-N 468.652 3.924 30 40 JHEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cc1 409013455 NJCWEOUYMOSNTE-MFKUBSTISA-N 451.548 3.942 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S 2966558 VMCFMSLJOUGOJB-VBKFSLOCSA-N 462.530 3.750 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 9042603 WNZVDANQWGIUAH-NRFANRHFSA-N 451.479 3.552 30 40 JHEB Cc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 9209057 CZAZDBFSAKQOLC-GOSISDBHSA-N 450.568 3.776 30 40 JHEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 9242490 KOUPHHAGCNPZMM-DEOSSOPVSA-N 479.577 3.561 30 40 JHEB C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1 12137293 MXEINDYNUACUSN-UHFFFAOYSA-N 461.609 3.703 30 40 JHEB O=C(/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Cl)c1 12566800 HGEPQOTWPBBSRU-SOYKGTTHSA-N 495.988 3.968 30 40 JHEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740973 HOKHTECBLXEHAU-KRABEATASA-N 474.448 3.982 30 40 JHEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc(I)c1O 18195829 ADOFXDQXNJOYDY-ZDUSSCGKSA-N 481.290 3.635 30 40 JHEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32635015 HKGPBUBBNFAGFJ-OZBMMWBBSA-N 463.394 3.626 30 40 JHEB CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@H]1c1cscn1 40157709 BPFCOLIGZGSBRE-XZOQPEGZSA-N 492.557 3.642 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 101286998 QUDAUEQBQGEGNM-ZHHPLPSFSA-N 488.500 3.868 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 101316297 UAMDNQYKDJBVKN-ZRFXMRQPSA-N 457.017 3.920 30 40 JHEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102869458 DCWQRHCFQTXJJK-MOBKVPTQSA-N 464.474 3.944 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(COC)c2C#N)c(C(=O)OCC)c1C 408600203 WYKLDUUPALNEEM-UHFFFAOYSA-N 491.591 3.862 30 40 JHEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-] 408702536 IOVNGZCUFJIZOM-HXUWFJFHSA-N 469.450 3.896 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409360363 PGVOXXXNJPCEND-UHFFFAOYSA-N 480.550 3.650 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1OC 1531254674 BZCKGYXBNQDHRP-MFKUBSTISA-N 485.382 3.839 30 40 JHEB CCOC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(OC)c1)C(F)(F)F 2274815 AHNFRUGMUUGNMZ-GOSISDBHSA-N 487.299 3.956 30 40 JHEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1Br 2480636 PBGUOGPNEYBMAX-UXHMZNKVSA-N 474.380 3.916 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Br)cc1 3344414 UVJJGSVIYHNILF-UHFFFAOYSA-N 472.368 3.723 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)c1 20228676 VZYCTDQVYJJNFV-NRFANRHFSA-N 458.942 3.887 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 20437702 BNIHQRUCTCTPCB-MUUNZHRXSA-N 487.556 3.874 30 40 JHEB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 67898905 PWOSYVJDYHFUOB-NGJRIMDPSA-N 488.632 3.827 30 40 JHEB biogenic,in-vitro COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1 102551655 ZNTDAWHEGHLXJZ-NXLSWJSLSA-N 482.577 3.864 30 40 JHEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C 408589619 MGEWQAVVZXSLAQ-LBXUFGKXSA-N 457.530 3.658 30 40 JHEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)c1 408592648 ZWTAYICUSCBHCI-QDHOXPJZSA-N 457.530 3.658 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC 408901132 WCKPGGIEQFAWQN-PDGQHHTCSA-N 468.893 3.816 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)C1=O 409125199 DIWMLXCDMZSDEK-GZTJUZNOSA-N 490.297 3.958 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409137648 XORCHHBAKDEDBY-LICLKQGHSA-N 459.861 3.584 30 40 JHEB Cc1nc(Nc2nc(C(=O)N(C)CCOc3ccccc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1 585292902 AZPFKIOECQJEEO-LJQANCHMSA-N 491.621 3.839 30 40 JHEB CC[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@@H]2C1=O 2297013 OEFRLQLJAMIXFP-GMAHTHKFSA-N 467.477 3.705 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 8779363 SUVBINBQXXLFQZ-QGZVFWFLSA-N 479.470 3.929 30 40 JHEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1 9442111 SYHFLMAOEJBAIZ-BUHFOSPRSA-N 461.499 3.766 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1 9509647 NLFQCFIZURHZBU-UHFFFAOYSA-N 492.597 3.974 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1ccc(N2CCOCC2)s1 10021792 NBSTZANFPNGDHW-PXLXIMEGSA-N 487.563 3.740 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 12757857 GKRJTYABYNJOFR-QHCPKHFHSA-N 468.550 3.633 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1 16047621 WRSAUUGHBFTPRO-UHFFFAOYSA-N 452.536 3.968 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(F)cc2)s1 102669945 MYKJNCJMGIGVHP-MPQPQKAGSA-N 451.479 3.935 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC 102798496 VXLXDLHPHFWGLO-WOOAAIBNSA-N 451.504 3.798 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c1OC 102888670 WXHBRUHCHLGIFJ-AYWGPLOBSA-N 482.577 3.864 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C 102929196 IBANAFMOZPJDRT-SELCWUDQSA-N 479.514 3.576 30 40 JHEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c1 102933095 PZCPVCYXGOYVES-ZHHPLPSFSA-N 460.486 3.729 30 40 JHEB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC 409030189 CRYHLKWTVIVKHK-FOOJEKODSA-N 474.582 3.535 30 40 JHEB O=C(Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21)Nc1ccccc1F 409409171 TXJLWGCQMGJZCK-FLBGIQCYSA-N 456.477 3.560 30 40 JHEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1C#N 1096939 YWCXMKCFYPJSLF-UHFFFAOYSA-N 475.570 3.863 30 40 JHEB N#Cc1cn(Cc2ccc(Cl)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O 3116895 SNJOAGLKDGVEQC-UHFFFAOYSA-N 455.223 3.699 30 40 JHEB COc1ccc(NC(=O)COc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2OC)cc1 3326365 XNUDWKGZALSJKN-JFLMPSFJSA-N 472.501 3.622 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl 8921856 SHEBSVVXSPDXPO-NRFANRHFSA-N 458.942 3.887 30 40 JHEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC)c(OC)c4)CC3=O)n2)cc1OC 8992992 IOWYAZVSQAHPFS-UHFFFAOYSA-N 453.520 3.561 30 40 JHEB CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 9242892 ABUBFPSOHDUKHM-GBUAQGQLSA-N 450.504 3.623 30 40 JHEB N#CCn1c(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)nc2ccccc2c1=O 9283480 SBCLLBITOCXCHE-UHFFFAOYSA-N 491.536 3.559 30 40 JHEB CC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)[C@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F 12402727 XVZLISBYWMFSIR-QFIPXVFZSA-N 495.523 3.881 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1 19938458 YGKWUCJOBXGWJE-XDHUDOTRSA-N 464.562 3.939 30 40 JHEB CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)cc1 20219767 XGIFRAUKIXKFOF-QHCPKHFHSA-N 462.550 3.571 30 40 JHEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 20612076 BCPXYVPYKUKQAX-UNLCZIQNSA-N 452.595 3.847 30 40 JHEB biogenic COc1cc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O 26779538 NBTGGQXAOVYIJJ-NRFANRHFSA-N 453.422 3.920 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3CCC[C@H](c4nnc5n4CCCCC5)C3)c2C#N)C1 34890400 RRLCMVXGWQTKSY-IRXDYDNUSA-N 452.628 3.881 30 40 JHEB O=C(O)[C@H](Cc1ccccc1)/N=C(\O)CCCCC/N=C(\O)N1CCn2c1nc1ccccc12 82059449 FGSUFNFKVIVYCH-FQEVSTJZSA-N 463.538 3.983 30 40 JHEB biogenic CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)O)C2=O)cc1 101014853 DZACIIQLAURPHA-NAVNFMRLSA-N 464.609 3.956 30 40 JHEB COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225638980 IBPSWPNOIPLOEP-IPJJNNNSSA-N 465.955 3.751 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 409126288 BLHRMSVJCTWFSZ-UHFFFAOYSA-N 463.559 3.745 30 40 JHEB COc1ccc(CCn2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccccn2)cc1 2414305 FPJXCZJCAADQLW-OKCVXOCRSA-N 475.512 3.823 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1 12139770 ZMPRRAIYBIUMFA-ZGFCVWDJSA-N 483.561 3.890 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O 12553273 VYLALAKRKRPVEO-QGZVFWFLSA-N 461.518 3.643 30 40 JHEB COc1ccccc1N(CCC#N)C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 13038428 NAQXLGVFVJHPQJ-UHFFFAOYSA-N 491.470 3.691 30 40 JHEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)c2C#N)C1 13113485 JNBAKLRKMHXKFP-AMXDTQDGSA-N 454.577 3.528 30 40 JHEB Clc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)cc2)cc1 16401703 XJBHRIKQDPBCNQ-WPWMEQJKSA-N 493.999 3.987 30 40 JHEB COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1 18141710 GEMODPPJYICMKM-LRJXLTTPSA-N 495.582 3.917 30 40 JHEB aggregator CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 20389778 VRZOCBHLWLTFDT-XMMPIXPASA-N 457.530 3.801 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32507381 MKYPCGIVLCXRFK-RLKXQLGISA-N 485.414 3.846 30 40 JHEB COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2 96335809 BDLKJDALXOSBPE-NRFANRHFSA-N 493.493 3.993 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100974577 JOJSDMHJIWKVEM-UXJSVYLWSA-N 456.954 3.660 30 40 JHEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCCN(C)C 102928198 HGFGNPDQXIGMIN-AYWGPLOBSA-N 452.551 3.776 30 40 JHEB C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)s1 224197169 QHLYQJHQEHBYHC-UHFFFAOYSA-N 452.608 3.955 30 40 JHEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(N)=O 409288497 ALFFEQPXKLDHSW-UHFFFAOYSA-N 480.366 3.913 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 409346504 OQPUTQILTXROAO-UHFFFAOYSA-N 465.579 3.832 30 40 JHEB O=C(COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1cccc(F)c1 409358018 JSFDYNGURGSUBL-UHFFFAOYSA-N 466.856 3.794 30 40 JHEB Cc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Br 1529453776 QTXMCQSFSRYRLL-GUYZSTLOSA-N 464.157 3.907 30 40 JHEB CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 1775953420 RJGWWNVHLMPYEN-ZVQQDINOSA-N 458.505 3.835 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccn1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F 2503970 JOHOGOBZQUSLJE-NRFANRHFSA-N 463.481 3.860 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1 3347540 SJIXQVICCUATPC-QGZVFWFLSA-N 490.607 3.710 30 40 JHEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 3636890 XCJMLEBEJCQWKC-QUCCMNQESA-N 458.536 3.779 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl 8920161 NMUIOTJMVSQNLZ-JBCNATCCSA-N 488.968 3.739 30 40 JHEB CC(C)(C)OC(=O)NCC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@@H]2C=C1 9430340 LWCMEDSZJVJAMU-HZPDHXFCSA-N 481.423 3.945 30 40 JHEB CCn1c(/C(Cl)=C/c2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12578311 MKOYWZHZTUKOBB-UYRXBGFRSA-N 456.955 3.686 30 40 JHEB O=C(/N=C/NOCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12957789 VYQSDKZJECGFFX-UHFFFAOYSA-N 486.838 3.654 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2OC)cc1OC 18198085 SGPLOIKDBJFIDX-WNSKOXEYSA-N 462.506 3.728 30 40 JHEB N#C[C@@H]1C(=O)N=C2N=C(SCC(=O)Nc3ccc(Cl)cc3)NC(O)=C2[C@H]1c1ccccc1 27526227 BPMQCNIUAIMGTI-RDJZCZTQSA-N 465.922 3.603 30 40 JHEB CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 31157743 GQHHHBATDOXAEP-MXKUFHJFSA-N 470.606 3.543 30 40 JHEB biogenic,in-vitro CCC(=O)NC(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F 33353607 ICBZFGYKQNGGOK-RXMQYKEDSA-N 461.199 3.586 30 40 JHEB COc1cc2c(Nc3ccc4cn[nH]c4c3)c(C#N)cnc2cc1OCCCN1CCOCC1 34394106 RITJETIJBGFZSI-UHFFFAOYSA-N 458.522 3.836 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 102803919 ZPXKNRNTDJARHH-SELCWUDQSA-N 456.476 3.697 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102879672 QKZOCLOIGLMVJA-ZHHPLPSFSA-N 460.486 3.729 30 40 JHEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 107670311 MHNDSTKHSMIOIJ-FYJGNVAPSA-N 464.518 3.767 30 40 JHEB C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 224998201 XVSZRQVRIUUZAV-ZDUSSCGKSA-N 477.033 3.662 30 40 JHEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O 409185979 UFRJYJVCHFDBGX-PXLXIMEGSA-N 478.526 3.635 30 40 JHEB CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl 409403685 AOIABMXAFQAUHI-TXFQPVFDSA-N 453.720 3.651 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC(C)(C)C 409403687 IYCKANRBFIDXIT-MGBSGCIJSA-N 494.329 3.618 30 40 JHEB Cn1cc(-c2cc(C(F)(F)F)nc(-n3ccc(C(=O)Nc4sc5c(c4C#N)CCC5)n3)n2)cn1 2731106 XSYPRIFHVYFDTQ-UHFFFAOYSA-N 484.467 3.756 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1 8859917 LRJNPTLIOCPMFY-JOCHJYFZSA-N 470.953 3.649 30 40 JHEB O=C(/N=C1\NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccccn1)c1ccc([N+](=O)[O-])cc1 9086986 NFTQZSXQYDLVDM-UHFFFAOYSA-N 456.418 3.755 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 9328763 AAUSYYYMSXBSEE-NXLSWJSLSA-N 482.577 3.952 30 40 JHEB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc2c1 12926866 LOUKSIOYRZZYLE-UHFFFAOYSA-N 477.586 3.779 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1 13163030 QOQZDLGNFDZPGI-IZHYLOQSSA-N 499.614 3.613 30 40 JHEB N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2c1CCN(Cc1ccccc1)C2 16048031 UKWMFKNXDJDLFE-UHFFFAOYSA-N 469.563 3.730 30 40 JHEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740962 TVOVMRJHMUWHRA-CGFYVLSTSA-N 460.421 3.736 30 40 JHEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)c1c([nH]c(=O)[nH]c1=O)N2 18200282 MKBYGLGQXHYGKT-BDJLRTHQSA-N 475.448 3.982 30 40 JHEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCC[C@H](c4nnc5n4CCCCC5)C3)c2C#N)C1 34890397 RRLCMVXGWQTKSY-SJORKVTESA-N 452.628 3.881 30 40 JHEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc(OC)c1OC(C)=O 59418362 KGNPPFQPVSATQI-MFKUBSTISA-N 477.525 3.604 30 40 JHEB O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101303764 JEKVENQVWODFJR-VRVOZCJNSA-N 473.378 3.977 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 101319196 AVXRAUXAAJXVIN-BEXULBFXSA-N 487.647 3.522 30 40 JHEB C=C1[C@@H](O)[C@H]2/C=C\C[C@@H](C)C[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 102813892 NAEWXXDGBKTIMN-NMKYVMGFSA-N 493.644 3.738 30 40 JHEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102892721 UGOJQUYTQBMXBW-ZHHPLPSFSA-N 472.453 3.988 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918507 TZFHCLYNRGASPW-ULUBKLLDSA-N 482.621 3.762 30 40 JHEB COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c1 169939216 IBRLBDHIFKXYQN-NRFANRHFSA-N 454.479 3.997 30 40 JHEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(O)c(I)c1)CCCC3 408719589 XZLDPHBSEJQYRF-AWQFTUOYSA-N 465.316 3.838 30 40 JHEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OC(C)=O 408762581 PLZQAGOLUGDLHE-QGMBQPNBSA-N 453.205 3.645 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)cc2OC)C1=O 409004961 CNFYJQRSAZBFJF-UNOMPAQXSA-N 453.516 3.874 30 40 JHEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)OC 409152327 JPBNDIJMFWFHSB-RGVLZGJSSA-N 452.488 3.745 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1 781367 BXKXKYMYYIFCOU-CRICUBBOSA-N 479.529 3.953 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2 4789406 ZYIYQHDZKJBLOP-RUGFAHKUSA-N 481.545 3.904 30 40 JHEB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4cccc(C#N)c4)C2)C3)cc1 5437877 ABEKRZLEQQXCNF-PZJWPPBQSA-N 467.529 3.997 30 40 JHEB biogenic,in-vitro CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9068032 KSGMPZXOJDVNCW-MOBKVPTQSA-N 467.522 3.757 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 9244204 HOCZOGGKTJIHRG-QHCPKHFHSA-N 468.550 3.631 30 40 JHEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1OC 9348085 OSGIOFRFUQGMGS-QFIPXVFZSA-N 458.474 3.857 30 40 JHEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc(I)c1O 18195828 ADOFXDQXNJOYDY-CYBMUJFWSA-N 481.290 3.635 30 40 JHEB C=CCc1cccc2c1O[C@@H](CN1CCN(C[C@H]3COc4cccc(CC=C)c4O3)CC1)CO2 19365914 VSRFRAFEHVKQNN-ZEQRLZLVSA-N 462.590 3.741 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 24838100 FKUVDDBQRWRKCP-UHFFFAOYSA-N 452.536 3.869 30 40 JHEB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 67898907 JTTLKFINFVBFAA-NGJRIMDPSA-N 488.632 3.827 30 40 JHEB biogenic,in-vitro NC(=S)N/N=C(/CCN1CCCC1)C[C@H](C1=C(O)C2=CCCC[C@@H]2OC1=O)c1ccccc1 73334416 ZKWYVCDYODDQID-RRBIVZJWSA-N 468.623 3.683 30 40 JHEB O=C1CC(c2ccco2)CC(=O)C1=CN[C@@H]1CCCC[C@H]1NC=C1C(=O)CC(c2ccco2)CC1=O 100131533 NZTNHFQZVGXRPL-ODMAOCJESA-N 490.556 3.862 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 101287201 CTLHDSITRCJXDH-MOBKVPTQSA-N 474.469 3.961 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc(OC)c2OC)nc1C 102806181 GLQOXZCCZFYRKN-GHNGSUTGSA-N 494.525 3.882 30 40 JHEB CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409357207 JUEYCDSCONZVRE-UHFFFAOYSA-N 494.729 3.731 30 40 JHEB O=C(Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 409409930 RYZXXPLLDIZHCA-HZVDNRATSA-N 465.303 3.809 30 40 JHEB Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12 3191673 LSJRCGXLENRANY-UHFFFAOYSA-N 453.549 3.675 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21 9557564 UJKPPWYISRGIRB-HPGBDJQBSA-N 490.556 3.536 30 40 JHEB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N 14852587 SHKZBJRDHYNONC-LBPRGKRZSA-N 452.319 3.528 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1 19858230 XPYGHKKHRUEJIE-RXYZOABWSA-N 497.569 3.699 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316319 VWHZJEJBOKKTSP-RLKXQLGISA-N 485.414 3.846 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2cccc(O)c2)nc1C 102692678 KQNZKOMMSHUCMO-SELCWUDQSA-N 480.498 3.579 30 40 JHEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 102726349 BJNUGLDWAMWZBX-YDJIHCHBSA-N 477.344 3.748 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 106757023 SLIMEIBPKSWVCX-ATVHPVEESA-N 493.379 3.519 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)S2)cc1 408964341 GGYJSJZJVHMAMM-RIYZIHGNSA-N 450.270 3.963 30 40 JHEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(Br)cc1 409070295 FHVPZFOZZIZGFO-UHFFFAOYSA-N 487.375 3.680 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OCCC 409075091 UERHCKQGAYCIGK-XSFVSMFZSA-N 478.501 3.666 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 8384559 IFXWCYQONDBFMU-DEOSSOPVSA-N 480.536 3.691 30 40 JHEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1 8690437 DIQNZGBWAVZDFM-UHFFFAOYSA-N 484.496 3.770 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl 9046316 OEIWUMHGTFBZRV-AYWGPLOBSA-N 484.980 3.801 30 40 JHEB COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9236581 MRHHBQWHBSXOEX-NXLSWJSLSA-N 476.529 3.585 30 40 JHEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 9253320 LMGMJSGAWPEVKI-FQEVSTJZSA-N 455.474 3.735 30 40 JHEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCC1 14134160 OZAWZPIEOFNXFA-UHFFFAOYSA-N 468.410 3.852 30 40 JHEB N#C[C@H](/C(=N/Nc1nc(S)nn1N)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 17197128 JGSXQIPIMRJNPJ-VJYBFOTPSA-N 485.360 3.539 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC 20280611 WORWIAMMZVCYMO-HSZRJFAPSA-N 452.551 3.932 30 40 JHEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1 28182410 YBRLGEGOMYIAEI-DBOUEKNUSA-N 470.525 3.798 30 40 JHEB COc1cc(/C=C2/CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 33650578 OGEWTDITEXRGCF-NCEWWTOFSA-N 469.534 3.720 30 40 JHEB COc1ccc(/C=N\Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1OC 33664290 DEANZMSYTGNLNG-MYYYXRDXSA-N 463.542 3.532 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)cc2)nc1C 102437346 FODJWFAJLLGZDF-WOOAAIBNSA-N 494.525 3.887 30 40 JHEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccccc2OC)nc1C 102698172 MJPFOUQOPCVWMO-HVESIFNPSA-N 468.487 3.774 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 138620820 MSYUYYBHQOOXSG-XUEUYAKLSA-N 455.551 3.578 30 40 JHEB COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408738410 KNKLAEFWPPBLGJ-FSJBWODESA-N 462.374 3.934 30 40 JHEB COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC#N 408857745 WJTWXANPJBYWGP-FMIVXFBMSA-N 462.314 3.736 30 40 JHEB C#CCOc1c(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(Br)cc1OC 409211437 NEVTYLLZZZIHFR-RGZVIEDOSA-N 482.352 3.848 30 40 JHEB C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccccc3Cl)c2c1=O 630220 YMQAKTYGVDSGGQ-UHFFFAOYSA-N 461.996 3.915 30 40 JHEB CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 2265803 NIKYPVXSYUEWCJ-WHEQGISXSA-N 468.447 3.521 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 4041523 QLWLGFBKMVGVCF-DEOSSOPVSA-N 462.546 3.552 30 40 JHEB COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2Cl)OCO3)C1 8817000 IEBZRJKCARFFRJ-CMDGGOBGSA-N 458.918 3.649 30 40 JHEB CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1 8818903 GOCGEOQDUYHLDF-HQTVGPENSA-N 473.579 3.501 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1 8915549 OQZUFBJKSSHUSF-CKNGIZQFSA-N 450.947 3.618 30 40 JHEB C=CCN1C(=O)/C(=C/c2c(Oc3ccccc3OC)nc3ccccn3c2=O)SC1=S 9210010 JASSHDCKXWSDJW-LGMDPLHJSA-N 451.529 3.883 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102646177 GEZOEGAIXJRDLG-IYGWJSLMSA-N 496.991 3.807 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2OC)cc1F 102748281 CWCGSMNCTLBADS-SELCWUDQSA-N 455.467 3.629 30 40 JHEB C=CCNC(=S)N1[C@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@H]2CCCC[C@H]21 245242063 YFTWRVRQHXXSJK-YTFSRNRJSA-N 478.618 3.980 30 40 JHEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c([N+](=O)[O-])c1 409301625 BFGVGEWSHOYAOL-UHFFFAOYSA-N 476.674 3.814 30 40 JHEB C[C@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409403700 IZHRGWWZYWCUIS-HNNXBMFYSA-N 458.430 3.706 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 8818278 UNIRFNKJQMWBIZ-JOCHJYFZSA-N 458.470 3.655 30 40 JHEB N#C/C(=N/Nc1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(Br)cc2)cs1 9404401 KKVJEJICFVOEDZ-HAHDFKILSA-N 462.354 3.560 30 40 JHEB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 9478410 NZQFAOZUXJDPJV-UHFFFAOYSA-N 454.581 3.994 30 40 JHEB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 9666568 GGXJYZCGASHRNV-ZRDIBKRKSA-N 486.528 3.764 30 40 JHEB COc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3sc4c(c3c2=O)CCCS4)cc1 12946486 WVZBBVHWJSXRCF-UHFFFAOYSA-N 486.644 3.958 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 13427172 LFIAQORQJJLZPJ-DEOSSOPVSA-N 482.577 3.941 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 32506757 SXWJBPKNPMDJRV-FBILQTODSA-N 499.839 3.947 30 40 JHEB O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 32507475 ULAKFTNYVQFJAX-ZKACAFABSA-N 473.378 3.977 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 32634122 KJPWSYCHWRWARQ-XWGOGYMWSA-N 455.388 3.838 30 40 JHEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl 32639316 MATXSYJZUZNNBE-VTNSMKTPSA-N 465.822 3.750 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33629654 ZPZQOUGUJBDTJQ-OAHLLOKOSA-N 469.542 3.834 30 40 JHEB COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 35361261 ADIJLNHTNIIQSP-NEAMNFIOSA-N 472.626 3.847 30 40 JHEB O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21 95546904 MFGVSLGNIKSJIW-UHFFFAOYSA-N 475.364 3.504 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1 102864504 LHZKHJVORKZAIN-GOBYDPEUSA-N 492.572 3.560 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 138611494 BCZVEWBCIIAWSG-GDZMOAKWSA-N 454.567 3.707 30 40 JHEB CC(C)c1c(C#N)c(N)nc(S[C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C#N 215696633 YAQNUIQBGFPDHO-HNNXBMFYSA-N 475.452 3.853 30 40 JHEB CC(=O)Oc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Br 408765310 OZKMBNNOKSWZDL-DJKKODMXSA-N 490.173 3.758 30 40 JHEB C[C@@H](Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])C(=O)O 1531384746 MAUKJICMSQDKSR-PVLQNKMRSA-N 458.430 3.706 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1 1824290 OSBBUFDLGDDCBJ-PHJXOXRPSA-N 450.947 3.618 30 40 JHEB CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)cc1 3165620 MYGXMBFJPRJCQG-NJNXFGOHSA-N 499.390 3.544 30 40 JHEB Cc1ccc(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1C 12638114 OGNVHJBRGWVWLK-LBNMDVIHSA-N 461.609 3.584 30 40 JHEB COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1 12792923 CZQSDKMTCNUSPS-UHFFFAOYSA-N 495.645 3.839 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920293 RIZIXWBJPVLNHN-QHCPKHFHSA-N 491.496 3.904 30 40 JHEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20233297 CQUCJIYOHGWOOZ-VWLOTQADSA-N 494.588 3.785 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC 102490828 AIBDAEHGQJWKLH-NXLSWJSLSA-N 482.577 3.784 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 102550196 NITWEDCRJWEREE-AYWGPLOBSA-N 468.525 3.751 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl 102860174 VFPZBCGGDPHGFF-HOGKFDNTSA-N 488.943 3.632 30 40 JHEB C#CCOc1c(I)cc(/C=C(\Sc2n[nH]c(CCC)n2)C(=O)O)cc1OC 408632827 TYUPQQVVIRRVLM-UVTDQMKNSA-N 499.330 3.600 30 40 JHEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409338251 GOZGRBJYXNGIBX-KSEXSDGBSA-N 457.577 3.914 30 40 JHEB O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccccc1 409408542 YISGEVHKICNRHL-WWLNLUSPSA-N 494.345 3.608 30 40 JHEB N#C[C@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 6150928 UFQSVCWHWLRCKP-XMMPIXPASA-N 469.570 3.995 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 9333913 WDJPGTJMENHYAR-HXUWFJFHSA-N 452.942 3.744 30 40 JHEB Cc1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCOCC1 9578258 ZFYCMBOESLQTPT-UHFFFAOYSA-N 491.569 3.572 30 40 JHEB CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1 9909605 AVTPZBWDDXFYFL-SKOAFDGASA-N 459.431 3.939 30 40 JHEB CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c2ccccc21 9926768 UIQRFJMWNHAICI-JYRCXFKTSA-N 490.531 3.985 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1OC 9968643 CZCUVSPPQRPLMT-VKCVVMHYSA-N 452.507 3.943 30 40 JHEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 10339277 FAHNGDRSBXSAKT-AOMKIAJQSA-N 458.514 3.688 30 40 JHEB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 12905783 ADMAYRDNQSBUNP-UHFFFAOYSA-N 479.890 3.939 30 40 JHEB COc1ccc(C(=O)/C=C/c2cc(Br)c(OCC(=O)N(C)C)c(OC)c2)c(OC)c1 13137561 SJNBFGCMKROURF-RMKNXTFCSA-N 478.339 3.838 30 40 JHEB COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1 13776811 BEPUZUWNOAMOIH-QGOAFFKASA-N 454.577 3.989 30 40 JHEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)c3ccccc23)c1 17418296 HUPSBNQMFPIADK-ASIDMNOUSA-N 488.420 3.749 30 40 JHEB COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1 32507599 KZACDNHAJGIISE-DZNXQGIDSA-N 485.414 3.846 30 40 JHEB CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O 33407366 DRAGSQDOZDOAAO-UIJPVKIYSA-N 472.430 3.805 30 40 JHEB C/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C(C)(C)C)cc1 33617825 JWNUOSQBCGEPPW-UQQQWYQISA-N 474.652 3.716 30 40 JHEB CC(C)(C)c1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)c4ccccc4)CC3)C(=O)C2)cc1 100428805 FQMDIRFBDDAVSL-UHFFFAOYSA-N 487.644 3.931 30 40 JHEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N\O)C2 100947243 UEXQYFZZCQJFAT-PPZXQHNASA-N 494.967 3.862 30 40 JHEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102547170 FEOWMFDDINMKAQ-AYWGPLOBSA-N 452.526 3.532 30 40 JHEB CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118918456 IJGRNPPRKDQZNS-PEJIXBMESA-N 461.599 3.517 30 40 JHEB CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCc1ccccc1C#N 408692372 LAOXNJRALJVKHI-FYJGNVAPSA-N 459.502 3.940 30 40 JHEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)c1 408768782 JHKAKFKMMCVLJO-MHWRWJLKSA-N 454.280 3.635 30 40 JHEB C#CCOc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC 409345904 MBKSCOFZLWKSSI-LCYFTJDESA-N 459.330 3.533 30 40 JHEB N#Cc1ccnc(N2CCN(C(=O)Cc3csc(-c4cccc(C(F)(F)F)c4)n3)CC2)c1 510932477 LZKZGQHUWBPROS-UHFFFAOYSA-N 457.481 3.987 30 40 JHEB C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)NC(=O)CO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524729377 QTQGFSMAFAFYLT-LKVXCCHSSA-O 498.559 3.941 30 40 JHEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 9353434 SBSZDPUYYHJBEE-HOGKFDNTSA-N 467.522 3.675 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 9374956 XMFBGEUZCBRKII-AYWGPLOBSA-N 451.567 3.880 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC 9425258 CRANAILYZBCEFH-XMMPIXPASA-N 497.544 3.870 30 40 JHEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)nnc1[C@H]1COc2ccccc2O1 12785633 PELNVBSENNSUCA-OAQYLSRUSA-N 462.531 3.836 30 40 JHEB O=S(=O)(c1ccc(Cl)s1)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1 13347297 PUMIYOUSCFAAGY-UHFFFAOYSA-N 484.028 3.515 30 40 JHEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 16700263 MDMHVZGAIOZRMH-OAHLLOKOSA-N 485.499 3.991 30 40 JHEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cccc(OC[C@@H]2CCCO2)c1 22612802 UUVGPVRHAGJRQW-NRFANRHFSA-N 471.579 3.748 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C 24080653 UNFUZIUOTHFHAG-XMMPIXPASA-N 465.594 3.990 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 24147753 SJCFNIZPRQLVNB-NDEPHWFRSA-N 491.588 3.526 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32507619 XMSXAVLMMNHCIT-ZAKLOSRSSA-N 485.414 3.846 30 40 JHEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cc([N+](=O)[O-])ccc4OC)C3=O)n2)cc1 100527737 LMQRBQCPCUBGNB-LYBHJNIJSA-N 466.479 3.926 30 40 JHEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1 102618348 GZFJDPWHBROAAJ-NXLSWJSLSA-N 480.561 3.620 30 40 JHEB COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN(C)C)ccc1O 103951012 RTOPESHUUMVKJR-NXLSWJSLSA-N 482.577 3.727 30 40 JHEB CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OC)cc1 12647962 KPLHDXBOZALUOC-JOCHJYFZSA-N 457.530 3.651 30 40 JHEB CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 12873258 HHWKVPJPRHIOLH-XYZFIOBHSA-N 488.577 3.797 30 40 JHEB biogenic CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O 20175772 KLLYSJBNQHOMOE-NNIZRDCOSA-N 483.561 3.890 30 40 JHEB COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F 32505118 XQCFIOULPOTITP-WBPKODPUSA-N 484.521 3.558 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 101319284 MAVZOIMYUDSCSF-LPIXQNDASA-N 485.675 3.994 30 40 JHEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 409053989 PLHDDKHCJDAWTP-UYRXBGFRSA-N 453.516 3.874 30 40 JHEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1C 409360425 PUISZHFMIMLXDQ-UHFFFAOYSA-N 492.919 3.972 30 40 JHEB O=C(COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1 409365937 ZRIUTJFASSFLDO-UHFFFAOYSA-N 493.317 3.764 30 40 JHEB Cc1c(Br)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Br 1529453777 QTXMCQSFSRYRLL-JTGVSWTJSA-N 464.157 3.907 30 40 JHEB COC(=O)[C@@H](C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC 1531382595 AOFWMVMOTKSXSC-AKBIMGJMSA-N 457.486 3.895 30 40 JHEB COc1c(Cl)cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1Cl 2735688 FXWMZMQUWOZTPK-GTQIFZCBSA-N 451.335 3.952 30 40 JHEB COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n21 8425911 YHAWWZKDDVHZQS-MLJBDGAYSA-N 470.550 3.692 30 40 JHEB COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1cccnc1 8739859 ARXPJQHFRPJUKF-QHCPKHFHSA-N 458.470 3.640 30 40 JHEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1C 8904955 KVWCGXGGIFCLOX-JOCHJYFZSA-N 494.523 3.812 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1 9041065 OQZUFBJKSSHUSF-PHJXOXRPSA-N 450.947 3.618 30 40 JHEB Cc1ccc(N(CCC#N)C(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1 12264409 JBVJRQQXMQBBNY-UHFFFAOYSA-N 453.564 3.774 30 40 JHEB CCOC(=O)COc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OCC 12364002 RXOANYVNBHZYMX-ZVBGSRNCSA-N 467.276 3.539 30 40 JHEB CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F 13138547 FSMVIBBHLWPBMC-YPXUMCKCSA-N 491.886 3.672 30 40 JHEB CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)cc1 13609709 PNWHGMMNXKXBIQ-UHFFFAOYSA-N 469.545 3.665 30 40 JHEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 16740972 HOKHTECBLXEHAU-QXQWRSGGSA-N 474.448 3.982 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 20265474 WQWAKPKRFRKVAJ-XMMPIXPASA-N 498.551 3.534 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccc(Cl)c1 20310157 KATBEDDQQOYURJ-NRFANRHFSA-N 458.942 3.974 30 40 JHEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255563 XUXCYCRFRCSPLW-NRFANRHFSA-N 480.590 3.661 30 40 JHEB C=CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 100894494 XDUXUVRIXVHGEG-ZABCRHKISA-N 457.577 3.507 30 40 JHEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 101294106 RIRQPSWLDGDDQZ-AYWGPLOBSA-N 450.535 3.633 30 40 JHEB CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101301468 BESXMKPBRCJEPO-ORQAUUSJSA-N 471.648 3.685 30 40 JHEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N/O)C2 103651733 UEXQYFZZCQJFAT-YZEAHIMJSA-N 494.967 3.862 30 40 JHEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 408726792 UWPNBZNEDOJGEV-LEVVNKFLSA-N 456.252 3.758 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1OCC 408727517 FGOCVNONBWMANM-GURUNEIHSA-N 494.329 3.620 30 40 JHEB CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Br)c(OCC#N)c(OC)c1 408985499 MLJOQDWLFJVVDX-IBGZPJMESA-N 486.322 3.688 30 40 JHEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409076962 CSLVEKUQASGIEL-UHFFFAOYSA-N 472.406 3.762 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C 409297799 XPGOLRUKTRIQCV-UHFFFAOYSA-N 472.339 3.934 30 40 JHEB CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409348064 OQEDXWDWXIDESZ-UHFFFAOYSA-N 452.692 3.808 30 40 JHEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(N)=O)c(Cl)c1 1531161956 IQAQHVMCRLKHEM-MRUKODCESA-N 491.773 3.856 30 40 JHEB CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(Br)cc12 4112082 MGSFSLMRHVOZNK-HSZRJFAPSA-N 489.366 3.826 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556917 SRVGSXNYTFVESY-VWLOTQADSA-N 468.937 3.866 30 40 JHEB C/N=C1/S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1 13135885 VGBDYPBIXCJEQO-XZIDSRPWSA-N 498.458 3.867 30 40 JHEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1 13149604 PRGZKUJDMWKHQI-IYBDPMFKSA-N 489.981 3.674 30 40 JHEB NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 102501173 QVJWLNCOQWYLPH-YDJIHCHBSA-N 486.908 3.753 30 40 JHEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C12CC2 408728724 RZXYKBVFHWLMLF-UGVNDDOUSA-N 474.429 3.826 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1 409356574 IAUAALJXZPXBPJ-UHFFFAOYSA-N 464.409 3.619 30 40 JHEB O=C(COc1ccc(/C=N\c2ccc(Cl)cc2O)cc1Br)N1CCOCC1 409384617 DNQBLOBCHGUKTA-JJFYIABZSA-N 453.720 3.796 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 1531337269 QVYYTDJUAMONEG-UFFVCSGVSA-N 461.272 3.616 30 40 JHEB CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(N)=O 1775964131 SXXGKYHZSMYCJR-ZPVXUDNESA-N 474.985 3.850 30 40 JHEB biogenic,in-vitro CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9007999 GYRVFJGIMVTWNT-NRFANRHFSA-N 453.495 3.524 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328916 NCNJVAOHIMZGQG-HUUCEWRRSA-N 497.552 3.942 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CCC)c2ccccc23)cc1 9557100 IHGWSPAKIUXEQK-NDEPHWFRSA-N 490.556 3.777 30 40 JHEB C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3C)c(OC)c1)CC(=O)N2 13567344 WSDJYPFWHCKPQM-GOSISDBHSA-N 461.543 3.865 30 40 JHEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(O)c(I)c3)S2)cc1 14008616 HXDFFHQILKNKLJ-OQLLNIDSSA-N 452.273 3.897 30 40 JHEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)ccc1O 16733708 GLWROSBUCSHSLS-JOCHJYFZSA-N 488.968 3.983 30 40 JHEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 19904783 ZPMCMUVNDOAUSR-SIBVEZHUSA-N 493.556 3.961 30 40 JHEB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1SCC#N 21330819 LQJWMPWNSZHIQT-AWEZNQCLSA-N 461.540 3.683 30 40 JHEB C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 26675919 ZVKYDNOPPCEXHY-ZRGSRPPYSA-N 457.321 3.615 30 40 JHEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C(F)(F)F 35877256 MFTVFIXMSFCEPN-DPZKZMLUSA-N 451.441 3.882 30 40 JHEB N#Cc1c(F)cccc1NCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 40122789 MDWVSUDLNOGHJJ-UHFFFAOYSA-N 474.464 3.618 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1Cl 102930468 YFZDRQBINOFQKM-NHFXJNLRSA-N 476.982 3.554 30 40 JHEB CC(=O)Nc1ccc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 3379960 DTOCUCDFDJCLTD-CYBMUJFWSA-N 457.577 3.977 30 40 JHEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 4325982 JYIWNDMUBCCHHD-OAQYLSRUSA-N 450.447 3.792 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9174967 QPIHWWPUELFFJB-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB CCc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 9969599 ROKOOYUFAREVDH-XMMPIXPASA-N 460.530 3.906 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 9994124 ZZWJUERGJIHVQE-DEOSSOPVSA-N 464.562 3.613 30 40 JHEB C=CCN(C(=O)/C=C/C(=O)Nc1cc(C)on1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1C 13505912 NFKJWWJYKOKART-BTUVCSFDSA-N 486.572 3.901 30 40 JHEB N#Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 14165179 MVTAISUSWWTMAH-UHFFFAOYSA-N 453.296 3.941 30 40 JHEB C=CCn1c(S)nnc1-c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)nc1C 23111112 WTWBZGWIDJKARM-MRXNPFEDSA-N 480.619 3.665 30 40 JHEB CNC(=O)C[C@H]1S/C(=N/c2ccc(C)c(F)c2)N(Cc2ccc(N3CCCC3=O)cc2)C1=O 97029932 ZKUCZRGYWNOTKJ-PZHAEXOUSA-N 468.554 3.529 30 40 JHEB CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)sc2c1CCCC2 408534515 MGCHHVWATBZFDG-ZDUSSCGKSA-N 457.483 3.544 30 40 JHEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccc(Br)c1 408536650 SJDRIWVYQWVNTB-AWEZNQCLSA-N 465.101 3.813 30 40 JHEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cc([N+](=O)[O-])c(C)cc3C)o2)cc1 408721463 QZDOWKZAENFLKB-ROTLSHHCSA-N 499.491 3.835 30 40 JHEB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 3295585 WCAIEODWWNGFMW-UHFFFAOYSA-N 454.581 3.912 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1 8859918 LRJNPTLIOCPMFY-QFIPXVFZSA-N 470.953 3.649 30 40 JHEB N#Cc1ccc(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1 9562051 ZKLSPBHJQFNVLK-UHFFFAOYSA-N 483.072 3.787 30 40 JHEB CC(C)(C)C(=O)[C@H]1[C@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N12 12364916 ACFOUEMSIKFSGZ-OGYMIEPQSA-N 451.530 3.608 30 40 JHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 12876508 HQERXKITKAPPQZ-CWFBGBEPSA-N 484.637 3.912 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 19928710 QVHDIYOZVFLCGS-XMMPIXPASA-N 482.577 3.941 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 20332794 PXPWZUDVIXHOOT-XDHUDOTRSA-N 464.562 3.939 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC 33834290 SZIDGDDCGRMEME-OOVCCDCVSA-N 471.550 3.659 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102928868 UJJLDAVZBNAMCN-NXLSWJSLSA-N 460.530 3.885 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408903240 WERVFUBBJWRRSV-DEDYPNTBSA-N 493.541 3.724 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC#N 1531318731 WJKLTOMWVKHTFN-FSJBWODESA-N 470.283 3.804 30 40 JHEB CC(C)(C)COS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2573515 TYNFNWKIJOXRLL-NRFANRHFSA-N 475.563 3.761 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1 4764259 UEPFSLPRCHOJRL-NNIZRDCOSA-N 483.561 3.803 30 40 JHEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 6143641 MFRLDTRICWQJAD-KRWDZBQOSA-N 455.536 3.638 30 40 JHEB COC(=O)COc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC 8811886 QUSIRICMZVCRRZ-ZVBGSRNCSA-N 488.709 3.629 30 40 JHEB COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Cl)c1OCc1ccccc1C#N 9295542 NZWOMNGMHNCMAJ-VOTSOKGWSA-N 454.826 3.667 30 40 JHEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13955909 HGGAOSGUNMXUNK-UHFFFAOYSA-N 474.590 3.584 30 40 JHEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O 15952881 VSVVESFCRKIMBV-AVRDEDQJSA-N 453.491 3.557 30 40 JHEB CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973918 NJKAMKXGNZYKJG-FMIVOPDJSA-N 451.913 3.929 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(CC)cc1 101163816 JXRRRJRUAPNOMK-UHFFFAOYSA-N 453.543 3.826 30 40 JHEB Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101309922 HFBQYFODMAIOCS-LEZRNDCRSA-N 464.996 3.637 30 40 JHEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102169810 PHVQPQAILLPVGM-IUKMQXEJSA-N 478.589 3.784 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102882971 ZNBQGVONRCCRPN-ZHHPLPSFSA-N 452.551 3.856 30 40 JHEB CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217926164 PUTYMUPCTAJNCA-LVCYWYKZSA-N 453.919 3.881 30 40 JHEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 408729479 FVICPMOZHSRQGZ-WVWKGNOCSA-N 451.979 3.544 30 40 JHEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O 408810185 LQWQXDSTMNUKBJ-MHWRWJLKSA-N 472.251 3.589 30 40 JHEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccccc2)nnc1-c1ccco1 409192590 CMIWVSITKLDAIP-HYARGMPZSA-N 498.546 3.930 30 40 JHEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1 9370491 DTIULCJSDZONQS-IBGZPJMESA-N 460.324 3.991 30 40 JHEB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3SCCC#N)cc2)C[C@@H](C)O1 9404628 AETBXCMPROADPX-IAGOWNOFSA-N 459.593 3.743 30 40 JHEB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)C(C)C)cc1 9426811 IGUFCQPMNVXJAS-NRFANRHFSA-N 463.563 3.797 30 40 JHEB C=CCNC(=O)COC(=O)c1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 9960037 WLADQUAEUJMXNT-UHFFFAOYSA-N 496.614 3.760 30 40 JHEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c12 12890479 VSZRBDPJPLXWBC-UXHICEINSA-N 474.557 3.715 30 40 JHEB biogenic C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)c2C#N)C1 13141446 OUQIMXFJXUINCO-OYLFLEFRSA-N 450.564 3.626 30 40 JHEB COc1ccc2[nH]c(C)c(CC/N=C(/c3ccc(Cl)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 16957046 BRWXQUYYKGIXSK-QYQHSDTDSA-N 480.952 3.837 30 40 JHEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 20228817 SWXVJOWECIOXCO-VWLOTQADSA-N 492.572 3.561 30 40 JHEB N#Cc1ccc(CN2CCN(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)cc1 22087523 JLWJCJGZXGAKRC-UHFFFAOYSA-N 488.613 3.742 30 40 JHEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102717198 ZYEFXNJWGOZANL-HOGKFDNTSA-N 479.920 3.820 30 40 JHEB COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@@H]6C[C@@H]54)cc1 226047082 QELIINZXEUUVJI-PCRNAODLSA-N 467.569 3.852 30 40 JHEB C#CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408930773 BVJDQNOQMMSKKO-HZHRSRAPSA-N 476.314 3.899 30 40 JHEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC 409065911 KZHBANWINDARJR-XSFVSMFZSA-N 450.491 3.888 30 40 JHEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409349994 VQUZJJVRNIANEK-INIZCTEOSA-N 479.562 3.693 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 6136548 HLJUAHMALFPRMI-QHCPKHFHSA-N 460.486 3.886 30 40 JHEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9008058 PKPURWRRKIPYCJ-SBXHHDGASA-N 480.536 3.535 30 40 JHEB C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccoc1C 12601005 ACUNXLCTZXOZFY-GFCCVEGCSA-N 457.581 3.801 30 40 JHEB CNC(=O)C[C@@H]1S/C(=N\c2ccc(C)c(Cl)c2)N(CCc2ccc(OC)c(OC)c2)C1=O 12786153 INHSYPMZEZLHMP-UOODYVSWSA-N 475.998 3.976 30 40 JHEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1OC 19938498 NNHVTZQDNHLSSE-GYCJOSAFSA-N 480.561 3.557 30 40 JHEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308614 FMDODIFLUKCCIK-VWLOTQADSA-N 474.557 3.934 30 40 JHEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20358586 GWJVRDKDERWPAD-BXKMTCNYSA-N 464.562 3.939 30 40 JHEB CC(C)(C)C(=O)[C@H]1[C@@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 33821871 QZKMTHADUPLENL-FIXDAVPBSA-N 479.378 3.822 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 35898283 BCZVEWBCIIAWSG-JDNRESRGSA-N 454.567 3.707 30 40 JHEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 101864259 IOVHXBSZVDBQPQ-HOGKFDNTSA-N 467.522 3.613 30 40 JHEB O=C1N/C(=N\N=C2/S[C@H](CC(=O)c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)CS1 102844993 CEIHOMLIZWHMQN-VKWHMPGMSA-N 462.940 3.776 30 40 JHEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 408862797 JHXZKZUIOVVGOB-APSNUPSMSA-N 496.770 3.867 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C(=O)NC1=S 408902867 MOMXTMBXATVMPE-RQZCQDPDSA-N 467.934 3.612 30 40 JHEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC 409074219 YRHJMSBOTXXGAJ-UHFFFAOYSA-N 475.541 3.934 30 40 JHEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(C(=O)O)cc1 409186773 HRFILTSVDCAGBX-ZVHZXABRSA-N 454.504 3.593 30 40 JHEB COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1ccccc1Cl 409271023 SRVORCWDPVRJIG-UWVJOHFNSA-N 460.655 3.779 30 40 JHEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409285372 NMQMUKNEZIVKET-CYBMUJFWSA-N 458.312 3.680 30 40 JHEB COC(=O)c1ccc(COc2c(OC)cc(/C=N/n3c(SC)nnc3C(F)F)cc2OC)o1 2791372 VHANHAOQPDWJBS-NUGSKGIGSA-N 482.465 3.796 30 40 JHEB COC(=O)C(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)=C1Nc2ccccc2N1 8877652 MNMAQIJMNHVYQQ-UHFFFAOYSA-N 474.445 3.921 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1OC 9270281 YDWCCBYDLQFUOD-YDJIHCHBSA-N 459.882 3.644 30 40 JHEB CCOc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1OCC 17319852 WLMHQZWZZKFQJD-UHFFFAOYSA-N 495.623 3.536 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1 20150041 UJHMJQUJTUWWDD-QFIPXVFZSA-N 450.491 3.590 30 40 JHEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)cc2)s1 102583566 VCNZSEQBWYONOF-SELCWUDQSA-N 469.906 3.897 30 40 JHEB COCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1 105757640 MYYGRIHODAKUGD-LRWZUSMTSA-N 462.915 3.855 30 40 JHEB Fc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)o2)c(F)c1 408600832 GLFPLIVZKRSCKH-JFLMPSFJSA-N 477.475 3.858 30 40 JHEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702698 OXJPGURMKOEGPN-OAQYLSRUSA-N 482.489 3.775 30 40 JHEB CCOc1ccc(Cl)cc1/C=N/NS(=O)(=O)c1ccc(I)cc1 408814780 GLEWYRPAKSWPMM-VCHYOVAHSA-N 464.712 3.656 30 40 JHEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1OCC#N 408985025 KLUPIHREDNSJHU-SFHVURJKSA-N 471.311 3.627 30 40 JHEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409404839 MMFPIVQLFLXXQG-UHFFFAOYSA-N 455.430 3.765 30 40 JHEB COC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382556 FDJUGPLGHJCDBO-DCMOEJRUSA-N 457.486 3.895 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 9952208 JKCTZZOIMJBHDB-NRFANRHFSA-N 464.543 3.638 30 40 JHEB N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 13148390 SVXVEZKDTXIZJI-UHFFFAOYSA-N 459.845 3.808 30 40 JHEB CCOC(=O)COc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1OC 13914640 WLVMRHVBSFLAEN-LQKURTRISA-N 487.512 3.808 30 40 JHEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3[nH]c4c(c3C#N)CCCC4)c2C)C1=O 22533775 LRSQZXZYNJIMHU-VXLYETTFSA-N 452.536 3.772 30 40 JHEB Cc1c(C#N)c(NC(=O)CSc2nnc(NCc3ccco3)s2)n(C[C@H]2CCCO2)c1C 25799552 MSHUSNOOHZWMBI-MRXNPFEDSA-N 472.596 3.943 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)ccc1O 102553821 IYJHLBNTLJCQCQ-SBXHHDGASA-N 473.481 3.794 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC 102926917 MBMVEIFQNPHHKQ-YMMFOPJESA-N 481.545 3.876 30 40 JHEB CN1C[C@H](c2ccccc2OCc2ccccc2C#N)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 408565687 LRXYKWKCNWDGOT-ZOSUSCCZSA-N 454.486 3.659 30 40 JHEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2[N+](=O)[O-])c1 408702817 RRMVTVQMBYUKJB-NRFANRHFSA-N 454.479 3.997 30 40 JHEB O=S(=O)(N/N=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1)c1ccccc1 408889402 GFGPUCYSTKCQKS-KGENOOAVSA-N 495.376 3.529 30 40 JHEB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(F)cc1 408960948 KAXGWGUXPGYDPH-NDMCFCFYSA-N 478.549 3.873 30 40 JHEB COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(I)c3O)S2)cc1 408964379 GOKJTAHADVCNQJ-VGOFMYFVSA-N 497.270 3.805 30 40 JHEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O 409082045 LPBVTSWPXBVHMH-LCYFTJDESA-N 470.341 3.511 30 40 JHEB C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409313627 QFABYKAZPIHBMD-UHFFFAOYSA-N 469.295 3.914 30 40 JHEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409339878 MICQMZJISAIUQJ-OCKHKDLRSA-N 462.465 3.888 30 40 JHEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1F 409347656 QNPDPPRXRAMQOW-UHFFFAOYSA-N 459.934 3.917 30 40 JHEB CCCCC[n+]1ccn(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1 13635392 MJNGKUGGWLKZFC-UHFFFAOYSA-O 484.985 3.846 30 40 JHEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843487 QMBPKYGNORHLIL-IPQBESIJSA-N 475.567 3.592 30 40 JHEB Nc1ccc(S(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1 16401972 BUPCYGGZSFCUEL-UHFFFAOYSA-N 456.321 3.937 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(OC)c2O)cc1OC 18197773 JFDPARCZVLHYJW-RBZFPXEDSA-N 463.490 3.805 30 40 JHEB C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1ccoc1C 23943850 DMQRPPMNZKHVHL-KRWDZBQOSA-N 453.568 3.885 30 40 JHEB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)sc2c1CCC2 25424762 CFJHVOPOVJYSAC-CSKARUKUSA-N 484.530 3.520 30 40 JHEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O 59417917 OGUSAEUIOLKVEI-YZSQISJMSA-N 488.552 3.723 30 40 JHEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1ccccc1OCc1ccccc1 59514520 OFUOLKSGDYTWNK-ZXVVBBHZSA-N 473.581 3.724 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 101317292 KEWKLNMXNHATIC-JFOZHCFESA-N 471.387 3.674 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102534737 LWSOUWCGHVSCLC-MRJHHRETSA-N 491.371 3.756 30 40 JHEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)ccc2O1 102735352 MZUQLKHCLIAKBC-KZVIGXRYSA-N 461.493 3.858 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl 102926321 BPOGRPWRSORVBX-MOBKVPTQSA-N 488.943 3.632 30 40 JHEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409405171 MVBKMWNXTRQRPN-YKTUVVHCSA-N 497.910 3.646 30 40 JHEB CCCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)c(C#N)cc2c(=O)n3ccccc3nc21 9158966 DBEDLTSPGSOGAU-XAYXJRQQSA-N 470.489 3.669 30 40 JHEB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)CC2=O)cc1 9197083 NUWGDEBBDUHAKT-LJQANCHMSA-N 464.953 3.750 30 40 JHEB COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 10339279 FAHNGDRSBXSAKT-KSFYIVLOSA-N 458.514 3.688 30 40 JHEB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCS/C3=N\CCc3ccccc3)ccc21 12582324 NTOBNBILIGIFLH-QPLCGJKRSA-N 476.579 3.852 30 40 JHEB Cc1c(C#N)c(NC(=O)COC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)n(C2CCCC2)c1C 32912283 FZWMDWPGJVOLIX-OAQYLSRUSA-N 452.486 3.906 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C 102175624 SPNIEDALIJKYHE-ZHHPLPSFSA-N 451.567 3.798 30 40 JHEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 107746914 OKQSBYFCTQOUAS-GZTJUZNOSA-N 454.935 3.754 30 40 JHEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c(O)c1 408739841 AVZUITBWQWCJTR-WUWVFJBVSA-N 452.717 3.575 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(OC)c1 409285592 UJOUKBDUBMHZDP-CYBMUJFWSA-N 488.338 3.854 30 40 JHEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(C(=O)O)cc1 409408647 YXZYSQJWDDZUSQ-DHNNRRLOSA-N 460.486 3.504 30 40 JHEB C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 16755192 MDWRVVHAOQOWFH-JGPYXXRJSA-N 470.981 3.963 30 40 JHEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC 20569567 KJFPVHHVMKYYPC-FSJXIACGSA-N 453.535 3.794 30 40 JHEB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1 32947299 HZAYGPPNEJUQSY-PMACEKPBSA-N 483.590 3.742 30 40 JHEB C=C(C)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 100162589 OYWJODSMLODSRH-LXWWHYRRSA-N 457.574 3.624 30 40 JHEB COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 102697164 LXHDOSVPFDOSLF-HOGKFDNTSA-N 495.507 3.560 30 40 JHEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408801639 WPMQDZPSGYNCKE-LFIBNONCSA-N 459.683 3.781 30 40 JHEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O 408865505 CQCGTYXQOMTVCN-LGMDPLHJSA-N 453.292 3.690 30 40 JHEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC(N)=O 409221212 MRQOAFDNNDTBFC-OYPKHVMMSA-N 455.536 3.582 30 40 JHEB NC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409324965 WGLUOFSZXOELJH-UHFFFAOYSA-N 483.366 3.953 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(CO)[nH]c4c3)C[C@H]1C)C2=O 524730534 MLMASELPXMDSNR-JNDILOIQSA-N 483.908 3.645 30 40 JHEB biogenic C/N=C1\S[C@H](CC(=O)NCc2ccccc2)C(=O)N1/N=C/c1cc(Br)ccc1F 3324895 QXASPRHQWHDWRD-DZUVEKARSA-N 477.359 3.558 30 40 JHEB CCOc1cccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 9672769 OUUXMPZGTPJTOU-LVWPNOBMSA-N 487.618 3.995 30 40 JHEB C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2cccc(F)c21 10131608 LAXOLJKJUORYMC-BZZOAKBMSA-N 483.546 3.630 30 40 JHEB O=C(/C(=C(\S)Nc1ccc(Cl)cc1)[n+]1cccc(CO)c1)c1ccc2c(c1)OCCO2 12651633 RGSLGLAWLMRUJZ-UHFFFAOYSA-O 455.943 3.942 30 40 JHEB C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1 13147716 XTJBMQNCGGZEOK-UHFFFAOYSA-N 453.520 3.976 30 40 JHEB C[C@@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 25463415 SMNQUPXWOIPXNL-HUUCEWRRSA-N 485.592 3.798 30 40 JHEB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(C#Cc2ccccn2)c1 32963737 XRKARJACKJHUKR-MUUNZHRXSA-N 464.525 3.809 30 40 JHEB CCOC(=O)c1c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)sc2c1CCCC2 408535005 NFKQICULJTWPEH-INIZCTEOSA-N 453.520 3.714 30 40 JHEB C=CCOc1c(Cl)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC 408565354 BUABIOOSZQSWQY-SIOMPCOHSA-N 457.914 3.872 30 40 JHEB C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)NC1=S 408903506 YWRQKAVIXNNQJQ-GZTJUZNOSA-N 475.339 3.980 30 40 JHEB NC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)cc1 408904524 KVLXBLGNEANOKO-CHHVJCJISA-N 466.744 3.858 30 40 JHEB COc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(=O)O 408989447 KTFVPGZPDUSFEO-LSCVHKIXSA-N 457.464 3.575 30 40 JHEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)O 1531245264 VTCGXMNYALCWFX-WYMPLXKRSA-N 487.354 3.523 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OC)c2)cc1 9184820 RCYZQWHZCSVSJU-ZHHPLPSFSA-N 452.551 3.857 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C 9375267 KCVUAAIWKJDYAE-QFIPXVFZSA-N 475.501 3.600 30 40 JHEB CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c2ccccc21 9557567 UJKPPWYISRGIRB-UULLZXFKSA-N 490.556 3.536 30 40 JHEB C=CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nnc1-c1cccc(C)c1 10241316 FAZWGQNHKKURQJ-NRFANRHFSA-N 462.575 3.658 30 40 JHEB C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@@H]12 20466489 VITHMHPUECHJCV-XPLLTLKCSA-N 451.611 3.738 30 40 JHEB biogenic,in-vitro O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F 32634644 GUSUGGUXLGEKGV-SUCZBDQYSA-N 468.522 3.940 30 40 JHEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 35898355 YPZRZQWNTSDCTL-UOSAEHAVSA-N 471.550 3.659 30 40 JHEB C#CCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(S(N)(=O)=O)ccc21 100875733 PEPTUTOVXKHPMA-BZZOAKBMSA-N 463.540 3.517 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 101303315 FZDDSRCBJQWXMQ-OLRZEJHZSA-N 485.414 3.982 30 40 JHEB CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C 102497437 QBZBODGDLXHIST-IAMBOQNYSA-N 476.533 3.517 30 40 JHEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)oc12 102527415 FYHFGRVUDPBNIR-ZHHPLPSFSA-N 476.529 3.585 30 40 JHEB C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Cl)ccc21 408580984 SDWDVPIPZYAQFJ-UHFFFAOYSA-N 489.757 3.990 30 40 JHEB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3F)o2)c(C#N)c1C 409384823 DTLWIPBVCXQVRP-UHFFFAOYSA-N 476.511 3.937 30 40 JHEB Cc1c(/N=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C 1445201 SGCCNZLDOXSEHZ-BUVRLJJBSA-N 457.519 3.955 30 40 JHEB COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc(OC)c1OC 6177250 WYFQVTKCWMTSFR-QKFKETGDSA-N 463.534 3.960 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 8818114 FCLGIVPKZYPSQU-JOCHJYFZSA-N 481.593 3.856 30 40 JHEB O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 12960409 KMNDJTFRIGNXNP-UHFFFAOYSA-N 463.364 3.539 30 40 JHEB N#Cc1ccc(N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1 14328931 QAXJZRCCLHDBAA-UHFFFAOYSA-N 458.400 3.857 30 40 JHEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 19723385 RSMDGKHZUFIEGY-PRPYNDMISA-N 471.550 3.660 30 40 JHEB Cc1cc(C)nc(/N=C(/NCc2ccccc2)n2c(C)c3c(=O)n(-c4ccccc4)[nH]c3cc2=O)n1 20353341 BAFCBAKVRACBLV-UHFFFAOYSA-N 479.544 3.521 30 40 JHEB O=C(/N=C/NOCc1ccccc1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 20365853 QTZQJXFFINFZJK-AWEZNQCLSA-N 455.824 3.587 30 40 JHEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 27020930 KNJFFMZUTLUWRR-HXUWFJFHSA-N 488.334 3.835 30 40 JHEB COc1ccc(N2/C(=N\C(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 32507703 XADSKKNWLGXNBF-PPFPCCQSSA-N 464.996 3.501 30 40 JHEB O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32639143 WFMNYXGAZKHWCX-LHUFXSHWSA-N 489.377 3.813 30 40 JHEB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 35336489 KGGXTPRDXLMMCB-SANMLTNESA-N 488.613 3.861 30 40 JHEB CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1 58140273 ZYHRJLVWJWXWAU-INIZCTEOSA-N 458.521 3.725 30 40 JHEB CCOc1ccc(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101309095 AIGZJTPIXNCJMU-RRQHQGNBSA-N 464.996 3.583 30 40 JHEB CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1 102433975 WRKFEMBQVHWTFB-FEYWKWKCSA-N 452.551 3.857 30 40 JHEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1 408898553 WUBYPOGNVYLLCS-FYJGNVAPSA-N 472.435 3.725 30 40 JHEB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21 409336069 ROPDDMKCRVKQIF-LSSDNNNWSA-N 452.466 3.827 30 40 JHEB Cc1ccc(S(=O)(=O)C(=NNc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3055345 XLXRCHXDOCNDBY-UHFFFAOYSA-N 472.544 3.632 30 40 JHEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1[C@@H]1COc2ccccc2O1 9208850 DXFGSDRMJZCGRQ-QFIPXVFZSA-N 495.580 3.557 30 40 JHEB N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9349445 QNOURADDPYBXGZ-RBUKOAKNSA-N 456.589 3.518 30 40 JHEB COc1ccc(CNC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 10474433 ZSWGOLULJKFURR-DEEWYZQESA-N 453.564 3.512 30 40 JHEB COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2Cl)n(-c2ccccc2)c1=O 13811487 MGQVNBRNXZCMCV-NNGJNQNGSA-N 487.968 3.703 30 40 JHEB COc1cc(OC)c(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 32505887 LDTJGRAJWPJEJN-LBINKXCOSA-N 495.022 3.510 30 40 JHEB CN(C)c1ccc(/C=N\Nc2nc3nonc3nc2Nc2ccc(Br)cc2)cc1[N+](=O)[O-] 33749512 KQSOZIDAEBGNMP-FBHDLOMBSA-N 498.301 3.939 30 40 JHEB C=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)CC1 35343898 HOCKXYNXSQMVBS-UHFFFAOYSA-N 492.403 3.641 30 40 JHEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl 36638748 HOHCHHSNQVDYCF-GXXQIEGQSA-N 465.822 3.750 30 40 JHEB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(CC#N)cc3)Oc3cc(C)ccc32)cc1 64986038 KLVZITRKVZJSKX-XMMPIXPASA-N 461.543 3.965 30 40 JHEB CC1(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C/C(=O)C(C)(C)C(=O)/C=C/C1=O 73116350 OAVCWCVIFBSXIA-RMCUQVEVSA-N 480.557 3.984 30 40 JHEB CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1cc(C)ccc1C 96306005 XQFVNSLDRFSHHA-PGRDOPGGSA-N 473.558 3.768 30 40 JHEB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409344550 HHILFXJGRUISQH-LLVKDONJSA-N 450.278 3.622 30 40 JHEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409366768 VZMWGQPMEOMXHR-KRWDZBQOSA-N 493.589 3.781 30 40 JHEB COc1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 524730747 VYWUIBCCAIRGQZ-PLQDTCIUSA-N 497.931 3.846 30 40 JHEB biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 2279609 JZXKXMYGEHIIBV-VLOXRPPESA-N 498.963 3.766 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 8739801 BHKUPZJHWZEGSQ-FQEVSTJZSA-N 450.447 3.792 30 40 JHEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc3nonc3nc1Nc1ccc(Br)cc1)OCO2 8809626 KEUBQZDQKAYNCH-IFRROFPPSA-N 499.241 3.602 30 40 JHEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1C 9008043 BEEIJSFRMRZGFQ-FQEVSTJZSA-N 473.957 3.602 30 40 JHEB CCOc1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc(Br)c1OC 9222747 YEWMJBYRDGQFBN-GFCCVEGCSA-N 453.314 3.655 30 40 JHEB CCOc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1 9425702 FLRAQUCXRDSKDE-NLRVBDNBSA-N 482.606 3.709 30 40 JHEB C=CCN(C(=O)c1nn(-c2ccccc2)nc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9465147 BHOCUTIUAUIEBH-UHFFFAOYSA-N 479.587 3.936 30 40 JHEB CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 9556860 OZQWULVOOYQFIN-MMTVBGGISA-N 490.556 3.753 30 40 JHEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1ccc2c(c1)OCCO2 9635346 MHOVPZTXRWTQFJ-HYARGMPZSA-N 454.464 3.613 30 40 JHEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C1 9883198 LPKLSLANWOIVMQ-FGZHOGPDSA-N 494.661 3.573 30 40 JHEB C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@H](C)c1ccccc1Br 12783337 LZSQVKIDHSXLEI-IQMFZBJNSA-N 468.351 3.791 30 40 JHEB C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O 12977439 UCVORHBXHUGDMN-UHFFFAOYSA-N 459.424 3.588 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20263535 YRKQVHQAFUJCCV-RUZDIDTESA-N 494.588 3.785 30 40 JHEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(CC)CC)c1 20289804 CYKHLDPHUKZJDO-RUZDIDTESA-N 492.572 3.943 30 40 JHEB C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1cc(=O)c2ccccc2o1 37115881 ABPVHXCVADHYBF-UHFFFAOYSA-N 462.321 3.989 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC 102681958 ABBSTFIDKNWOJQ-NEMSTITPSA-N 494.588 3.791 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 102925576 UOLRVXQENMHWII-UGYXAWDVSA-N 457.910 3.958 30 40 JHEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)S2)cc1 408951028 HJXPWXDLCWQMFR-ZHZULCJRSA-N 454.508 3.722 30 40 JHEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409366239 ZWIIPVHAPSIHJW-UHFFFAOYSA-N 492.919 3.972 30 40 JHEB Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)n3)c2C#N)n1 16362445 SQGWOCIYXBVCAA-UHFFFAOYSA-N 470.605 3.883 30 40 JHEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20394777 KEJSRJYBQYJCDP-VWLOTQADSA-N 478.589 3.940 30 40 JHEB COc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1S(=O)(=O)N(C)C 28853276 URLDIAHIERYCPU-CQSZACIVSA-N 476.624 3.587 30 40 JHEB Cc1oc2c(c(C)cc3oc(=O)c(C/C(O)=N/[C@@H](CCCNC(=N)O)C(=O)O)c(C)c32)c1C 82059789 HVOOGRPYRLXYIR-HNNXBMFYSA-N 457.483 3.588 30 40 JHEB biogenic C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100975088 LPYDWTNCTWOUMG-LRWZUSMTSA-N 463.968 3.544 30 40 JHEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102498860 SYVHUUSNVPDGHO-SBXHHDGASA-N 482.577 3.784 30 40 JHEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 102895046 HPPDMPQKLBYBSA-JBCNATCCSA-N 456.564 3.673 30 40 JHEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(Br)c1OCC(=O)O 409336614 QKPHNKUSFGQRSH-NDVABJKMSA-N 469.338 3.795 30 40 JHEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1 8826990 CLGSLHAWAIAXBS-JOCHJYFZSA-N 494.979 3.515 30 40 JHEB Cc1[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)nc1Cc1ccccc1 9492428 DCPTZUORIYQPCF-UHFFFAOYSA-N 483.619 3.510 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32506567 GKZGMYZOIUHVDT-QHJFLYIHSA-N 455.388 3.838 30 40 JHEB O=C(Nc1cccc(C#Cc2cccs2)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 32907511 MROSWWCIWMWDSK-UHFFFAOYSA-N 475.595 3.948 30 40 JHEB C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2nc(N3CCCCC3)sc2c1=O 65320156 ZMEUPHCKCBNOJT-UHFFFAOYSA-N 469.636 3.746 30 40 JHEB CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102009238 MOVVIJGIZDVNGR-FQQGMQMYSA-N 485.577 3.667 30 40 JHEB Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=C[C@H](C3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104117051 AHVQTTLMPKRSCE-PVTAMDAMSA-N 462.589 3.853 30 40 JHEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C)c(C)c2)S1(=O)=O 224587795 CLPOSGIMYFMBOL-UHFFFAOYSA-N 486.590 3.583 30 40 JHEB COCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(OC)cc1 409018045 HETWXYQCVIVCAL-BXJNMILLSA-N 486.546 3.806 30 40 JHEB CCOc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409403798 JBGFMTDBPWQWLW-LWWSYDQCSA-N 468.145 3.751 30 40 JHEB COc1ccc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409410275 URUCJXCOFFATBT-LATRNWQMSA-N 450.878 3.709 30 40 JHEB CCOc1cc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)ccc1O 1871543 JNIWPUAVWGPYNY-CCVNUDIWSA-N 460.538 3.929 30 40 JHEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 2189759 HMRWDRMMKZWHIW-FQWPPLDYSA-N 478.545 3.502 30 40 JHEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 8858435 WMKPFSFHUIVQPZ-JOCHJYFZSA-N 470.591 3.838 30 40 JHEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 9374020 UKDLVQLNFGFSJV-MRXNPFEDSA-N 452.404 3.742 30 40 JHEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1 12275779 MYIKGTPWIGYQMR-QJOMJCCJSA-N 450.436 3.607 30 40 JHEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20308649 UJCIHGBNTYAHGA-XMMPIXPASA-N 482.552 3.832 30 40 JHEB O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 32507480 WIMPHEUVLNNDHJ-LHUFXSHWSA-N 473.378 3.977 30 40 JHEB O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)c1ccccc1 32634968 GUPUYRYOUUSJQY-MYCJLDDUSA-N 469.357 3.503 30 40 JHEB CC(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2cnn(C(C)C)c2n1 35421631 YVPKYIKUQIQHNU-UHFFFAOYSA-N 468.583 3.859 30 40 JHEB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 49597308 DQQUPYHZDIQPRU-IBGZPJMESA-N 499.643 3.802 30 40 JHEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)[C@H]3CCCO3)c1)=C2 79188309 IQWLMERDUXRLPW-OAQYLSRUSA-N 464.518 3.562 30 40 JHEB biogenic CCNC(=S)N/N=C/c1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br 108034729 KXYFFASTPVMVNB-UFFVCSGVSA-N 467.345 3.763 30 40 JHEB O=C([C@@H](O)c1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408562821 DNOPCXJXLSFAKS-RDJZCZTQSA-N 464.337 3.878 30 40 JHEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 409113641 FBJRYULANHLNCX-UHFFFAOYSA-N 493.585 3.753 30 40 JHEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC#N 409302322 DDLKVMKZVNATGX-UHFFFAOYSA-N 455.312 3.905 30 40 JHEB COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 8722260 VPPZONVZRFJSKX-XDDJCLIKSA-N 458.536 3.971 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1Cl 8827861 CSUBTQOESPWBTK-HXUWFJFHSA-N 476.982 3.711 30 40 JHEB CCOCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9222974 PXVQTPJIKPGKFE-QFMPWRQOSA-N 483.572 3.986 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9428316 SCMIGXUTDRSEHK-FQEVSTJZSA-N 462.414 3.753 30 40 JHEB Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCOCC4)C3=O)cc2)cc1 13576784 ROMCODLMTWYYBW-PQCZLFTGSA-N 480.611 3.873 30 40 JHEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2[N+](=O)[O-])cc(OC)c1OC 18198231 NZUGWOAZITVTLX-MCMMXHMISA-N 477.477 3.628 30 40 JHEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl 96299844 BIPLMZBYWXURBX-NRFANRHFSA-N 466.925 3.999 30 40 JHEB C#CCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c(C)cc(C)cc21 100892401 LNIWUDHZBCKKNR-GHVJWSGMSA-N 473.645 3.543 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100972565 BQOYZDBCXPOZPG-OVJLLXBISA-N 481.958 3.683 30 40 JHEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 101286984 DZBZWTQELGOVIC-ZHHPLPSFSA-N 488.500 3.868 30 40 JHEB O=C(C[C@@H]1S/C(=N\N=C2\CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 102886995 RSJXAQBGWJZTAC-BJTZIBPKSA-N 477.955 3.532 30 40 JHEB COc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@@]23C(=O)Nc2ccccc23)cc1 102898516 ICKJCDGAPQAZLY-BKMJKUGQSA-N 453.454 3.679 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1Cl 102926322 BPOGRPWRSORVBX-HOGKFDNTSA-N 488.943 3.632 30 40 JHEB C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1 225315591 YEYCFSKYLQQVLX-UHFFFAOYSA-N 470.667 3.965 30 40 JHEB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1 260723349 XUSRBCOWZOWOJR-KRWDZBQOSA-N 461.971 3.844 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408567182 QDWHDXQMNBGELQ-ZRCAFCQKSA-N 458.312 3.536 30 40 JHEB C#CCOc1c(Br)cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 408811185 KOOSHRRYQNWNDI-FQEVSTJZSA-N 485.334 3.798 30 40 JHEB C[C@@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 1531384609 IZHRGWWZYWCUIS-PVLQNKMRSA-N 458.430 3.706 30 40 JHEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 2137113 YIMYWQSNXQUXJU-VGOFMYFVSA-N 459.568 3.715 30 40 JHEB CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)N3CCCCC3)ccc21 9138319 RLUBWIDAITULBC-DEOSSOPVSA-N 480.012 3.876 30 40 JHEB C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9544503 FXKNSQGHYBSLJQ-UHFFFAOYSA-N 484.047 3.721 30 40 JHEB CC(C)[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C 9699209 NMKCLXHDVOIQBP-HXUWFJFHSA-N 451.527 3.928 30 40 JHEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1 9959140 DVPPSTDOQXXSNI-UHFFFAOYSA-N 477.546 3.667 30 40 JHEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 15836979 QDSAUAYLEAXGNJ-GYCJOSAFSA-N 484.508 3.970 30 40 JHEB C[C@]12C=C/C(=N/OCC(=O)N3CCC[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 59485702 UGLGICFLCZEICT-BEELRMNKSA-N 470.610 3.924 30 40 JHEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101303327 FZDDSRCBJQWXMQ-QVYPKILJSA-N 485.414 3.982 30 40 JHEB COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1sccc1C 8437721 RSSMZKWVGLGUFM-XJABCFGWSA-N 481.570 3.999 30 40 JHEB C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2sc(C)c(C)c2c1=O 12777689 BQWLSDZTBRDKRQ-UHFFFAOYSA-N 479.605 3.770 30 40 JHEB CCOC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 13552605 ATLRUOKHJJHBRJ-UEAMBXKFSA-N 475.954 3.872 30 40 JHEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)cc2)cc1OC 18196989 AQFDESNXCRDLET-LHSJRXKWSA-N 451.914 3.947 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 24147618 ZDWGBBRETKSPHY-MUUNZHRXSA-N 475.589 3.826 30 40 JHEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 33834334 JUULWXUDZUFCFW-XWRIVVANSA-N 475.969 3.923 30 40 JHEB COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC 101646265 OGYQDXSGHHSKAP-FQUZHOSTSA-N 484.534 3.682 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 102718984 MBJHNYACYHXXIB-MRJHHRETSA-N 450.447 3.635 30 40 JHEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 102721622 FMHUPKYXYFJRKC-YDJIHCHBSA-N 465.418 3.535 30 40 JHEB C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 224735271 RPGJUYSRAQKNER-CYBMUJFWSA-N 461.034 3.961 30 40 JHEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl 409409823 XLZYGBODFFFILL-MFRYECHYSA-N 451.866 3.968 30 40 JHEB Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N 2257569 RMPAWNKLVMAPQV-ODLFYWEKSA-N 468.579 3.706 30 40 JHEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 8834284 ALMHELRNHWCDHX-JJTBQNNYSA-N 484.024 3.913 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1 8834765 XFNPDSBOCFHJMN-CKNGIZQFSA-N 495.398 3.727 30 40 JHEB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)c1 9263325 LLNKPJDQFWZOSR-OEAKJJBVSA-N 466.497 3.977 30 40 JHEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 12421159 SSXKWCHCLOBHPH-UHFFFAOYSA-N 498.008 3.978 30 40 JHEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 20280632 YSJZLDSCLLCEMH-HSZRJFAPSA-N 468.550 3.633 30 40 JHEB CCOC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccc(C)cc1 33352604 NYFCVVHPEKWULW-LTGZKZEYSA-N 461.345 3.814 30 40 JHEB CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101317102 APKRKDMZRUSRKV-ICAWXIASSA-N 460.596 3.795 30 40 JHEB C=CCN1C(=O)/C(=C\c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S 102681964 IPICNEACZIZBBF-DYLQZCCESA-N 454.621 3.872 30 40 JHEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102928038 LLLWJNFNUCBFTO-YDJIHCHBSA-N 475.925 3.824 30 40 JHEB O=C(Cn1cc(/C=N\c2ccc(I)cc2)c2ccccc21)N1CCOCC1 408960008 BSHGPCYVHQXIED-QRVIBDJDSA-N 473.314 3.855 30 40 JHEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 409082032 LOWHKVPLUUMKSZ-XTGJVVOESA-N 487.512 3.960 30 40 JHEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC 409214888 VDJVQNQCSMKOQJ-KPENOIPVSA-N 482.352 3.848 30 40 JHEB O=C(O)c1ccc(COc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409403587 ADMLBWDTLBFALB-SNHGZMDHSA-N 495.329 3.867 30 40 JHEB O=C(Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21)Nc1ccc(F)cc1 409404588 DVYVBNMNVBRFMN-FLBGIQCYSA-N 456.477 3.560 30 40 JHEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O 1131076 FEIKXXBNXGLLGN-ZPDQPEGFSA-N 467.478 3.930 30 40 JHEB Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(Br)cc3)c2c1C#N 9118027 CIYBQXKCFYWTCT-QGZVFWFLSA-N 451.324 3.670 30 40 JHEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 9185631 BQYGYCXSHCYHJW-QHCPKHFHSA-N 468.550 3.631 30 40 JHEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 9233735 ARBIASFGMWTFBA-SBXHHDGASA-N 480.536 3.535 30 40 JHEB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1 9663347 UGTCKVMKLUUGDB-UHFFFAOYSA-N 469.544 3.630 30 40 JHEB C=CCn1c(SCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)nnc1[C@@H]1COc2ccccc2O1 9741450 YKLGYTYXOPVUFD-QFIPXVFZSA-N 488.569 3.787 30 40 JHEB CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12 19371069 OLGQPIYPTODGCW-UHFFFAOYSA-N 497.393 3.916 30 40 JHEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Cl)c1 20358327 VDMZPGNHMPMHDA-NRFANRHFSA-N 487.984 3.992 30 40 JHEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1nc2ccccc2c(=O)[nH]1 35361657 ONJWUDOUXAQQMF-UHFFFAOYSA-N 472.524 3.802 30 40 JHEB COc1ccc(NC(=O)Cn2c(C#N)c(NCc3ccccc3)n(Cc3ccccc3)c2=O)cc1 58246848 SZNHHYUCWQRNQL-UHFFFAOYSA-N 467.529 3.829 30 40 JHEB COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 101316298 UAMDNQYKDJBVKN-NZEUXEMISA-N 457.017 3.920 30 40 JHEB O=C(Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21)Nc1ccc(F)cc1 409353281 ILEUCMDPEZYVPT-UHFFFAOYSA-N 455.449 3.717 30 40 JHEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=N)NO)c3)C[C@H]1C)C2=O 604405679 UMIWHABBAHFUHR-BGJPBQGDSA-N 471.897 3.580 30 40 JHEB biogenic COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O 1531192203 LFHZVYRJRUTDKC-MYKKPKGFSA-N 488.338 3.811 30 40 JHEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1 8969759 WRKFEMBQVHWTFB-AYWGPLOBSA-N 452.551 3.857 30 40 JHEB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)[C@H](C#N)c3nc(C)cs3)cc2)c1 9254104 ULCMYHVCSWHLLU-IBGZPJMESA-N 484.555 3.869 30 40 JHEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 9301985 YRUDDISUKUUHFL-IUKMQXEJSA-N 494.588 3.628 30 40 JHEB CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1 14943873 BIAIUIVLHQMJOU-GTQRCTGISA-N 455.532 3.559 30 40 JHEB O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32503876 LHJROTQCNYRLTC-YGEWYJIPSA-N 455.388 3.838 30 40 JHEB O=C(O)C[C@H]1S/C(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)NC1=O 33499082 LVDKRBBHEQIRSR-XUMUCCENSA-N 452.319 3.969 30 40 JHEB CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1 39774248 UTVVYCKBABDABI-XIEYBQDHSA-N 452.607 3.850 30 40 JHEB N#Cc1ccc(CN2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1 40161004 WBJBVNCLEJIOIM-RUZDIDTESA-N 497.624 3.787 30 40 JHEB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1 409175744 BOQMCVQCDRYGFW-MOSHPQCFSA-N 451.504 3.835 30 40 JHEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC 409298599 OXMIBQFEWVEJPD-UHFFFAOYSA-N 478.730 3.809 30 40 JHEB Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)c(C)c1 585139622 FVKQDRUEXPGYGX-IQJZXYPYSA-N 479.605 3.896 30 40 JHEB C=CCn1c(SCC(=O)Nc2c(C(=O)OCC)cnn2-c2ccccc2)nnc1-c1ccco1 2506043 OENHCXQELRJGMH-UHFFFAOYSA-N 478.534 3.817 30 40 JHEB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 3371220 WVXDQPNTKVPQNC-HNNXBMFYSA-N 489.619 3.571 30 40 JHEB CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 3457610 QJORGZZNTZGYII-VHXPQNKSSA-N 471.604 3.941 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 4014223 SWOQGWSKBZGDIY-AECOYVPUSA-N 466.578 3.851 30 40 JHEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)s1 9067455 LAOMFBPXYXNGMW-IBGZPJMESA-N 475.998 3.714 30 40 JHEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 9350798 HKNQEVUUDSIVDQ-HSZRJFAPSA-N 468.550 3.631 30 40 JHEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1 9385722 XXEIKJHWPNAFCJ-UHFFFAOYSA-N 475.526 3.735 30 40 JHEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C#N)C1 9391473 SFIWEAHHOUKMOI-UHFFFAOYSA-N 494.598 3.602 30 40 JHEB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9599557 IGOQVINFMTYJFC-KRWDZBQOSA-N 473.620 3.940 30 40 JHEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 26533480 LGIUZTBJWOOSTK-NRFANRHFSA-N 464.430 3.984 30 40 JHEB Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(c4ccccc4)CC3=O)cc2)n1 100942140 VHCKHVGFKFCTDV-UHFFFAOYSA-N 462.531 3.597 30 40 JHEB Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101055913 RMJHQIYTIIHQQV-ZWMOIHGJSA-N 459.431 3.713 30 40 JHEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175339 ALEFJFMSGCBJTE-IUKMQXEJSA-N 496.579 3.923 30 40 JHEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102507108 MQGUFFUTYFEIIK-NPJIAGGLSA-N 494.588 3.626 30 40 JHEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 102879541 YTRYBKCLZPBPJS-UYTDBDHRSA-N 483.458 3.756 30 40 JHEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 102883236 MVABRULKTQEAIS-UGYXAWDVSA-N 457.910 3.958 30 40 JHEB C=CCOc1ccc(Br)cc1[C@@H]1[C@H](C)N[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] 408575447 WGULEAMIYGEKQJ-YEAIFNLESA-N 458.312 3.582 30 40 JHEB COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2371282 UONSYYUCEDRLTA-JFLMPSFJSA-N 485.525 3.668 30 40 JHEB CN=C(NC)c1ccc(NC(=O)c2ccc(/C=C\C(=O)Nc3ccc(/C(=N\C)NC)cc3)cc2)cc1 4758070 ZCZQQWXBZBQXDP-WSVATBPTSA-N 482.588 3.782 30 40 JHEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1OC 4767503 LKZOHAKBVNADLA-ZFGLAFRWSA-N 483.561 3.803 30 40 JHEB C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1 8691144 ZMIMLRGAVQPWKB-UHFFFAOYSA-N 479.610 3.833 30 40 JHEB C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1 8834766 JWDNCBCFEBYQRU-CURYZJDOSA-N 450.947 3.618 30 40 JHEB COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)NCC2 9430445 FFOBPSIMKJYQNB-PSJJOBAMSA-N 482.536 3.667 30 40 JHEB biogenic C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)s1 9583903 XPZYUOITNWRCFZ-UHFFFAOYSA-N 488.616 3.829 30 40 JHEB O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 20428822 PNDFPVGRNVNZMO-RFGFWPKPSA-N 489.340 3.724 30 40 JHEB O=C(C[C@@H]1S/C(=N/c2ccc(F)cc2)N(CCN2CCOCC2)C1=O)Nc1cccc(Cl)c1 25229346 TYXMSAWJGSXUKX-LGADCTONSA-N 490.988 3.772 30 40 JHEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1 32507491 JVZOANWXCBUJKQ-DZNXQGIDSA-N 452.960 3.632 30 40 JHEB CCCCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 39322686 SNHRLVCMMWUAJD-WFSLSVNSSA-N 476.585 3.637 30 40 JHEB biogenic COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc34)CC2)cc1OC 44167490 LSCICWHHVQHCBW-UHFFFAOYSA-N 490.560 3.674 30 40 JHEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C/C=C/c2ccccc2)CC1 82051582 ROHRUTAYOFATLK-UWSRHUHGSA-N 450.623 3.844 30 40 JHEB biogenic COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@@H]6[C@H]34)C[C@H]2C)c1 100743689 WANPKANMTAFMSM-IPAVBZGYSA-N 454.611 3.731 30 40 JHEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102711902 SNPWOPJCOQCLHP-MRJHHRETSA-N 462.458 3.713 30 40 JHEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1 102864513 LHZKHJVORKZAIN-WZLGSTDNSA-N 492.572 3.560 30 40 JHEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1 102872933 YPWDJTDCDAVXFW-ASBZNUFUSA-N 497.393 3.697 30 40 JHEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408572728 RXGSHFDSUVSSNK-NRFANRHFSA-N 454.508 3.715 30 40 JHEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1 6143474 LLPVGYRJYDKQTC-HSZRJFAPSA-N 452.526 3.743 30 40 JHEB CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C1CCCCC1 9545986 ILHPHFWBCZPOGR-UHFFFAOYSA-N 464.478 3.667 30 40 JHEB CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 9556790 RAQCHDMQWPCWMO-AREMUKBSSA-N 466.509 3.741 30 40 JHEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1 9698989 SISQJDWJAMZZKC-UHFFFAOYSA-N 464.526 3.918 30 40 JHEB C=CCN(CC=C)C(=O)CSc1nnc2n(-c3cccc(C)c3C)c(=O)c3ccccc3n12 12526768 DUFBWFTYHUTUOW-UHFFFAOYSA-N 459.575 3.943 30 40 JHEB C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13506508 LWRCEOHFIFZWKF-HSZRJFAPSA-N 469.607 3.691 30 40 JHEB COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1OC 13592658 MEZLFAUDRYHCKD-UHFFFAOYSA-N 452.898 3.846 30 40 JHEB COc1cc(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)cc(OC)c1OC 28787769 PPZZLHGOLNOBLN-CMDGGOBGSA-N 482.411 3.565 30 40 JHEB COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C 85340844 PIMHETLTQXNYHC-NQYXSTDPSA-N 486.561 3.774 30 40 JHEB biogenic,in-vitro COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC 102581959 MCNBUHYMGCDOFB-AYWGPLOBSA-N 469.534 3.807 30 40 JHEB COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225638898 IBPSWPNOIPLOEP-KNKQGSTJSA-N 465.955 3.751 30 40 JHEB Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1C 408528332 AYSICRUWKRNBJK-INIZCTEOSA-N 461.259 3.510 30 40 JHEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409127704 RAEDERMVDHRBTJ-WOJGMQOQSA-N 455.898 3.753 30 40 JHEB