smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[S@](=O)c1ccccc1C(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1 60380636 XSRDJFFBXGCODD-BEIWTESXSA-N 432.454 0.958 50 40 ICGB CS(=O)(=O)c1ncc(Br)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1 28287068 AOJOCWZMTVJDLF-UHFFFAOYSA-N 444.223 0.626 50 40 ICGB O=C(NCc1ccco1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408774540 PFFJPMLKFLSEMD-CFRMEGHHSA-N 437.412 0.894 50 40 ICGB COCc1cc(C)n(CC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)c1C#N 1870110 IQAORRXKJJZLNU-QPSGOUHRSA-N 427.373 0.962 50 40 ICGB CCCn1c(SCC(=O)NNC(=O)C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 880892 BNWISNLLXYRWAE-UHFFFAOYSA-N 436.538 0.664 50 40 ICGB CO[C@H]1O[C@@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4721267 WKINNAVZJINYDX-YYHQMBLXSA-N 430.191 0.588 50 40 ICGB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1 138591027 RGYQKIQNUOZGCT-MRXNPFEDSA-N 439.424 0.831 50 40 ICGB COc1ccc(/C=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)cc1O 2242880 HCZFISGHCIGDOM-UFFVCSGVSA-N 441.452 0.697 50 40 ICGB O=C(NCc1cccnc1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408803550 QJPXBDBIOIJYBW-WGARJPEWSA-N 448.439 0.696 50 40 ICGB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)CS2 13062503 LJFQVGUSPSCVNP-UGSOOPFHSA-N 441.893 0.863 50 40 ICGB Cn1nc(C(=O)NNC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O 17191773 IWZMURRZABFBLG-UHFFFAOYSA-N 432.440 0.954 50 40 ICGB O=C1N=c2ccc(F)cc2=C1NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 100608844 ARPIMGHLYADXCQ-UHFFFAOYSA-N 444.469 0.891 50 40 ICGB COc1cc(/C=N\NC(=O)C(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 30734256 WPJHOKCESFRJHU-CHQRTDLRSA-N 446.416 0.733 50 40 ICGB C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1I 943114 ICOJBCDSJQHDIV-LHGJSEJASA-N 428.190 0.014 50 40 ICGB CO[C@@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1675916 WKINNAVZJINYDX-UJPOAAIJSA-N 430.191 0.588 50 40 ICGB COc1ccc(CC(=O)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 9317183 VURBBLQRKVMEGK-UHFFFAOYSA-N 429.481 0.239 50 40 ICGB COc1ccc(C(=O)NNC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1OC 11316839 VQNOOQRMDXZODL-UHFFFAOYSA-N 436.442 0.725 50 40 ICGB Cc1cccc(OCC(=O)NNC(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)c1 84211175 UCNIEQHMYSISNH-UHFFFAOYSA-N 440.460 0.526 50 40 ICGB OCCOCCOCCOCCOCCOCCOCCOCCBr 1542984453 OLQINBXDBUXBCN-UHFFFAOYSA-N 433.336 0.490 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccccc2O)nnn1-c1nonc1N 2605617 PVLWLHJQKCFYSD-NGYBGAFCSA-N 441.437 0.123 50 40 ICGB CCOC(=O)C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@H]1C(=O)OCC 6142295 AUBIILCHZPNGTG-HFHAKLMTSA-N 437.218 0.469 50 40 ICGB CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc(OC)c1 33431925 AMKFGSQHXAFNRS-IHWMJMDHSA-N 441.465 0.034 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2ccccn2)cc1)NC[C@@H]1CCCO1 58873901 VISMFLCOXGLPRF-XDWZDTHNSA-N 439.472 0.522 50 40 ICGB CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408650974 AKUXRXPMKXAEHF-BHEBFOIGSA-N 439.468 0.823 50 40 ICGB CN(C)N(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 25050868 MWYCSAFAAAOIAR-GDBMZVCRSA-N 449.982 0.985 50 40 ICGB Cc1nn2cccnc2c1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 48302513 RQUJVJIDRFEWIE-UHFFFAOYSA-N 444.473 0.133 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NCCc2ccccc2)cc1 58873502 KTOSXEXEQNZYJS-MFKUBSTISA-N 426.473 0.637 50 40 ICGB CN1C(=O)/C(=N/NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c2ccccc21 409342928 FKWFBKONIITOHE-LVZFUZTISA-N 431.430 0.858 50 40 ICGB CSS(=O)(=O)CCOCCOCCOCCOCCSS(C)(=O)=O 44135924 MHCNIAAFFKOKKG-UHFFFAOYSA-N 426.600 0.438 50 40 ICGB Cn1nc(C(=O)NNC(=O)CCNS(=O)(=O)c2cccs2)c2ccccc2c1=O 9508815 ZHCKRINRCOEENY-UHFFFAOYSA-N 435.487 0.125 50 40 ICGB COCc1nnn(-c2nonc2N)c1C(=O)NNC(=O)c1ccccc1Br 3666623 HMZPRRVFJCBDDE-UHFFFAOYSA-N 437.214 0.216 50 40 ICGB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NNC(=O)c1ccccn1 9442645 OBEMIQKTQWWLJG-UHFFFAOYSA-N 427.280 0.974 50 40 ICGB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)/C(C#N)=C(/C)N)CC1 103116183 PYXFGLOZEAIUET-SSZFMOIBSA-N 449.485 0.742 50 40 ICGB COc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1O 39935026 MRZGFCVEOHWJRT-WZHXZVPRSA-N 447.229 0.751 50 40 ICGB CC[S@](=O)c1ccccc1C(=O)OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1 60380638 XSRDJFFBXGCODD-XHDOVSQSSA-N 432.454 0.958 50 40 ICGB Cc1cc(C(=O)NNC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c(C)o1 3311062 GVTSNKLCVXBRAP-UHFFFAOYSA-N 436.490 0.369 50 40 ICGB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Cl)[C@H]2Cl)no1 408682214 KFXCDMCMQKMCES-XOKVJCJLSA-N 430.244 0.930 50 40 ICGB O=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1 408724544 FOAFVPKCUYUHPQ-UHFFFAOYSA-N 445.440 0.602 50 40 ICGB COc1ccc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC(N)=O 3438157 MTEZGSULLAPJRO-ODCIPOBUSA-N 440.865 0.624 50 40 ICGB COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc(OC)c1OC 3640490 MUQKMJBGSCGEQR-DNTJNYDQSA-N 445.440 0.084 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1cccc(OCC(=O)Nc2cccc(OC)c2)c1 409158345 RBBLKKWPGLCEHO-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB COCCCNC(=O)C(=O)N/N=C/c1cccc(OCC(=O)NCc2ccccc2)c1 409168562 MQRMMYNREBXNJD-MFKUBSTISA-N 426.473 0.985 50 40 ICGB COc1ccc(C(=O)NNC(=O)Cn2nc(C)cc2C)cc1S(=O)(=O)N1CCCC1 13134257 BIASANMISICVOS-UHFFFAOYSA-N 435.506 0.754 50 40 ICGB COC(=O)C[C@H]1SC2=C(C(N)=O)[C@@H](c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O 3770451 CYLBRSAXKNHCBQ-HIFRSBDPSA-N 444.469 0.699 50 40 ICGB CN(C)N(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 25050853 MWYCSAFAAAOIAR-ZBFHGGJFSA-N 449.982 0.985 50 40 ICGB COC(=O)COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1I 409231810 KWAFJPKHLBDCBX-WTKPLQERSA-N 429.170 0.945 50 40 ICGB COc1cc(/C=N\NC(=O)Cn2cncn2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 32509085 BFOPITDCZSZDGJ-MPYWUSBDSA-N 432.418 0.084 50 40 ICGB COc1cccc(/C=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)c1 2520767 BJQRPDZCVMHYRK-SRZZPIQSSA-N 425.453 0.991 50 40 ICGB COc1cc(/C=N\NC(=O)CN2CCOCC2)cc(Br)c1OCC(=O)O 409002186 YUHUOLLYNHFPNM-LSCVHKIXSA-N 430.255 0.703 50 40 ICGB COC(=O)C1=c2s/c(=C/c3ccc(O)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)cc1 4472713 GAYFTKXWWUFPOM-LTXFRBGYSA-N 447.472 0.922 50 40 ICGB NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)Cc2ccc(Cl)cc2)c2ccccc21 2230425 IFDUWAVCCGBAPL-PLRJNAJWSA-N 427.848 0.351 50 40 ICGB NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N 2453709 IPHCEWNAJYTECP-PGGKNCGUSA-N 447.419 0.102 50 40 ICGB COc1cc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)ccc1OCC(N)=O 1834215 UBLZNOAAZYQILL-ZVBGSRNCSA-N 425.405 0.064 50 40 ICGB COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1[N+](=O)[O-] 59246442 STOMOEQKYFZVCZ-PXNMLYILSA-N 448.217 0.990 50 40 ICGB C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21 17654129 NUVAJKJDTZTFLK-RJMZWSJLSA-N 435.300 0.913 50 40 ICGB CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])s1 73258048 NGJVWJLVDLZIQX-UHFFFAOYSA-N 435.422 0.531 50 40 ICGB O=C(NC[C@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408804768 BGXGJGBLEAVQDG-IZVPMIMASA-N 441.444 0.280 50 40 ICGB COCCCNC(=O)/C(C#N)=C/c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O 2205777 ZKLJNJDSGIYSIA-DTQAZKPQSA-N 438.488 0.456 50 40 ICGB CC(C)Oc1ccc(C(=O)NNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 9884952 XOODUKVUCHYCIV-CQSZACIVSA-N 436.490 0.400 50 40 ICGB CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(O)cc3)nnn2-c2nonc2N)CC1 2327008 UJBKRKMLAYQZRK-UFFVCSGVSA-N 425.453 0.934 50 40 ICGB CN(C)N(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 32768880 PWBJBOQHQFOUNC-UKRRQHHQSA-N 433.527 0.471 50 40 ICGB CCOC(=O)NNC(=S)NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9403260 GOFKYYOIELPZFW-UHFFFAOYSA-N 444.535 0.292 50 40 ICGB NNC(=O)N/N=C1/C(=O)N(c2nccs2)C(=O)C(=O)[C@H]1c1nc2ccccc2s1 8653164 JBXLDEHZMQEVHG-LCCAPQRVSA-N 429.443 0.508 50 40 ICGB O=C(N/N=C/c1ccccc1S(=O)(=O)O)N/N=C/c1ccccc1S(=O)(=O)O 1681384 AWRLGYDZSVZTCN-CZCYGEDCSA-N 426.432 0.847 50 40 ICGB COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c(OC)c1OC 3640485 WXNPPSYRVADHOS-DNTJNYDQSA-N 445.440 0.084 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1)NC[C@H]1CCCO1 58873786 SKZANWNDAZAGRO-SCWWFSKWSA-N 428.445 0.720 50 40 ICGB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Cl)[C@@H]4Cl)[C@@H]3C2=O)no1 408682207 KFXCDMCMQKMCES-BANCJSOYSA-N 430.244 0.930 50 40 ICGB CCCc1c(C(=O)N/N=C(\C)c2ccc(OCC(N)=O)cc2)nnn1-c1nonc1N 9307842 ULLLIPJMFFOJFG-UFFVCSGVSA-N 427.425 0.203 50 40 ICGB Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NNC(=O)c2ccccn2)c1C 95469663 REIQKXXLPZVLBX-AEFFLSMTSA-N 446.529 0.900 50 40 ICGB O=C(COc1ccc(Br)cc1)NNC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12532007 XMUPUMTXPKQEAH-KBPBESRZSA-N 436.262 0.927 50 40 ICGB N[C@@H](CSSC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O)C(=O)O 5328802 UPZKPUJLRCALTL-RYUDHWBXSA-N 431.492 0.276 50 40 ICGB COC(=O)COc1cc(Br)c(/C=N\NC(=O)CN2CCOCC2)cc1OC 33335331 QLBBFPHUYPCXKD-OCKHKDLRSA-N 444.282 0.792 50 40 ICGB C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)C(=O)NCCO 14922686 ITFOWDWNLXJENA-GIJQJNRQSA-N 432.218 0.220 50 40 ICGB COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)c1 9436069 UTHXIDCDFJCPSR-JLHYYAGUSA-N 426.385 0.811 50 40 ICGB O=C(COC(=O)c1ccc(N2CCOCC2)nc1)NNC(=O)c1cccc([N+](=O)[O-])c1 12981770 UGERHWHPLKJZNM-UHFFFAOYSA-N 429.389 0.444 50 40 ICGB CC1=C(C(=O)N2CCCCC2)S(=O)(=O)C(NC(=O)C[C@@H]2CCS(=O)(=O)C2)=C1C#N 4127038 NZGFXKCORBTGAX-ZDUSSCGKSA-N 441.531 0.377 50 40 ICGB O=C(N/N=C\c1ccccc1S(=O)(=O)O)N/N=C/c1ccccc1S(=O)(=O)O 8616923 AWRLGYDZSVZTCN-ZAGBYUSBSA-N 426.432 0.847 50 40 ICGB CN1C(=O)/C(=N\NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21 105469672 LRWDDPIHRINMKG-UZYVYHOESA-N 428.470 0.818 50 40 ICGB COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)CC1 8450415 RZGSGHLMDAKZJU-ZVHZXABRSA-N 439.472 0.358 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1CN1CCOCC1 20079835 XUDSJYQLRPXPRK-LSHDLFTRSA-N 436.436 0.310 50 40 ICGB O=C(COC(=O)CCS(=O)(=O)c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1 8638803 DRFPPRQETKSOPB-UHFFFAOYSA-N 435.414 0.763 50 40 ICGB Cc1ccccc1OCC(=O)NNC(=O)CCC(=O)NNC(=O)COc1ccccc1C 97940256 UWTHKHQOVSNJQZ-UHFFFAOYSA-N 442.472 0.836 50 40 ICGB O=C(NNC(=O)c1cc(=O)[nH]c(O)n1)c1ccc(NS(=O)(=O)c2cccs2)cc1 2620792 AIRJCKLHBAGPRR-UHFFFAOYSA-N 435.443 0.413 50 40 ICGB O=S(=O)(O)C(C(I)I)S(=O)(=O)O 4416048 YCMQLVCDXBHSJJ-UHFFFAOYSA-N 441.990 0.284 50 40 ICGB N#CC1=C(N)n2c(s/c(=C\c3ccc(O)cc3O)c2=O)=C(C#N)[C@@H]1c1ccc(O)cc1O 8780946 WKHXVBSUXGHPDJ-SRFDFFEMSA-N 446.444 0.684 50 40 ICGB O=C(NNC(=O)c1nccnc1C(=O)O)c1cccc(S(=O)(=O)N2CCCCC2)c1 9402979 AFKGUARIQFIEAT-UHFFFAOYSA-N 433.446 0.424 50 40 ICGB O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)NNC(=O)c1ccc(F)cc1 36413040 WKOWOFREBMKNGN-UHFFFAOYSA-N 441.529 0.325 50 40 ICGB COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)S(C)(=O)=O 408927598 YBTMOILRKRMCBV-SRZZPIQSSA-N 434.474 0.476 50 40 ICGB Cc1c(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cccc1[N+](=O)[O-] 2651387 QNYVWPRUEXGVHE-UHFFFAOYSA-N 448.457 0.999 50 40 ICGB COc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OC(=O)/C=C1\SC(=O)NC1=O 9244431 HXIMOMQOBRSOLK-BBDHHFJSSA-N 430.402 0.209 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N 2604572 QIFCTCJFZLQKTJ-NGYBGAFCSA-N 441.437 0.123 50 40 ICGB CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=C2C(=O)NC(=O)NC2=O)cc1 6135750 DUDVHUPGBIBVGP-VBKFSLOCSA-N 448.439 0.362 50 40 ICGB CCOC(=O)C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@H]1C(=O)OCC 6142296 AUBIILCHZPNGTG-KYVBTAMFSA-N 437.218 0.469 50 40 ICGB O=C(CCc1cccc(S(=O)(=O)N2CCOCC2)c1)NNC(=O)c1cc(C2CC2)[nH]n1 40062866 QNCQGDMBZHUKDT-UHFFFAOYSA-N 447.517 0.702 50 40 ICGB COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1 408878177 XLHCUYWEQJVVMH-OFJBCHTGSA-N 448.501 0.864 50 40 ICGB COc1ccc(/C(C[C@@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)=N\NC(=O)C(=O)NN)cc1 5808985 YOIXTZBJKPUOAH-FXONECCMSA-N 445.863 0.697 50 40 ICGB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 9283503 RLTZEJNNQSBXSY-LJQANCHMSA-N 446.467 0.923 50 40 ICGB Cn1cc(I)c(C(=O)NNC(=O)COc2ccc3c(c2)OCO3)n1 2345966 CSTRHNIYLQREIN-UHFFFAOYSA-N 444.185 0.593 50 40 ICGB O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NNC(=O)c1ccc([N+](=O)[O-])cc1 9224315 QYFGRVLWCQWBFW-UHFFFAOYSA-N 447.360 0.525 50 40 ICGB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(O)c(O)c3)CC2)cc1 36373566 NKBRYAKDSAIRJT-FYJGNVAPSA-N 432.502 0.863 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc1)NCc1ccco1 58873862 IBTYOIMWZKFJMD-SFQCIDFKSA-N 428.445 0.720 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1)NC[C@H]1CCCO1 58873939 NSCMZSHNZSMNKF-KXQYEYADSA-N 439.472 0.522 50 40 ICGB COc1cc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc(OC)c1OC 9331953 GQVJYTWEHRDIIP-JLHYYAGUSA-N 441.400 0.509 50 40 ICGB COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccc(I)c1 12362255 UEBUUVGNCGDZSS-VXLYETTFSA-N 446.245 0.875 50 40 ICGB COc1cc(/C=N/NC(=O)C(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 17747546 WPJHOKCESFRJHU-VGENTYGXSA-N 446.416 0.733 50 40 ICGB C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)CS2 9634004 LJFQVGUSPSCVNP-SCLBCKFNSA-N 441.893 0.863 50 40 ICGB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NNC(=O)c2ccc3c(c2)OCO3)C1 32831282 NUKINDAVXZELIU-CQSZACIVSA-N 449.489 0.617 50 40 ICGB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O 139148555 YTWXVCNBPYMUSW-INIZCTEOSA-N 438.440 0.493 50 40 ICGB CCOC(=O)C1=c2s/c(=C\c3ccncc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccncc1 6545898 VZUIDNDIPDVKDH-NIFLVVHWSA-N 431.477 0.691 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1 408670279 XABAJUAWOIHOKC-MWDDYTRKSA-N 431.832 0.451 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1 40161071 QHLSWWFSBFACOB-HNNXBMFYSA-N 447.517 0.973 50 40 ICGB C[C@H](C(=O)OOC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(Cc2ccccc2)c1 1569985954 CWCCSBZGVIFWAV-LDRFIUSMSA-N 430.453 0.846 50 40 ICGB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NNC(=O)c2ccc3c(c2)OCO3)C1 32831286 NUKINDAVXZELIU-AWEZNQCLSA-N 449.489 0.617 50 40 ICGB C[C@H](C(=O)NNC(=O)[C@@H](C)N1C(=O)COc2ccccc21)N1C(=O)COc2ccccc21 9189634 FIAYUQONLWAMTC-ZIAGYGMSSA-N 438.440 0.762 50 40 ICGB Cc1cc(C)n(CC(=O)NNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 12581953 RNYAYSAYAXQDOS-UHFFFAOYSA-N 449.533 0.301 50 40 ICGB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1 60380637 XSRDJFFBXGCODD-JTBPQFFMSA-N 432.454 0.958 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1CN1CCCC1 3665040 GAGIEGCLSFRYQE-DJKKODMXSA-N 426.397 0.500 50 40 ICGB COc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1O 6906020 MRZGFCVEOHWJRT-DSSNYXJPSA-N 447.229 0.751 50 40 ICGB CCN1CCN(Cc2c(C(=O)N/N=C(/C)c3cccs3)nnn2-c2nonc2N)CC1 19905400 IUMOKYIZCGZQPH-NDENLUEZSA-N 444.525 0.586 50 40 ICGB CN(C)Cc1c(C(=O)N/N=C/c2ccc(Br)cc2)nnn1-c1nonc1N 2448121 WSNNCXPITAFDPD-CNHKJKLMSA-N 434.258 0.821 50 40 ICGB COCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1 408879292 CWQYDVUCTBXWAU-FMCGGJTJSA-N 429.433 0.056 50 40 ICGB O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 409156600 KUNOFMNDCREQGN-PCLIKHOPSA-N 438.484 0.733 50 40 ICGB C=CCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1 408875797 HSJYRYFOQBEJDW-MSXFZWOLSA-N 425.445 0.904 50 40 ICGB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)NNC(=O)c1ccccc1 408671660 SYLZOJYOLUXYHA-CQSZACIVSA-N 426.385 0.952 50 40 ICGB COc1ccc(C(=O)NCC(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1OC 17180004 NCXHQANUACHRPG-UHFFFAOYSA-N 427.373 0.814 50 40 ICGB COc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3cc(O)nc(O)n3)s2)ccc1O 408729894 DYJNUUKESZYYQB-CNHKJKLMSA-N 445.417 0.399 50 40 ICGB NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N 9309264 ODYAESAIFITWPY-PGGKNCGUSA-N 447.419 0.102 50 40 ICGB O=C(CNC(=O)c1ccccc1)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9440428 RGJFYYFETNAZLI-UHFFFAOYSA-N 430.486 0.662 50 40 ICGB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NN)C(C)C)C(C)C 15135153 ACZWJQMGBBLMCL-KKUMJFAQSA-N 429.562 0.807 50 40 ICGB O=C(NC[C@H]1CCCO1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 408773662 WHRMQIQKHMJKHF-LQFJMUIISA-N 434.474 0.503 50 40 ICGB C=CCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1 408872242 BSWKZVCDCNPOPG-KSEXSDGBSA-N 431.836 0.940 50 40 ICGB COc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCCC1 409266385 YIVOXFNGCIEAQP-PDYUXYPTSA-N 432.477 0.442 50 40 ICGB COc1ccc(CCN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1OC 9108571 MVNAAMGYLJHVMU-NTCAYCPXSA-N 439.428 0.538 50 40 ICGB COCCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 58873084 IYZUFNBDYAJACQ-WTZXFZKGSA-N 434.493 0.354 50 40 ICGB COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(I)cc1 100101058 NMYVIBYLBJPQRQ-VXLYETTFSA-N 446.245 0.875 50 40 ICGB C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccncc1 9308229 PNZASHGOZNILDE-UKWGHVSLSA-N 440.453 0.202 50 40 ICGB COc1cc(C(=O)NCC(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc(OC)c1OC 15795202 ZQGNFPUSPKFMGC-QGZVFWFLSA-N 445.428 0.430 50 40 ICGB CC(=O)N[C@H](C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C 17399134 RHZASPLLNKWIGK-WMZOPIPTSA-N 438.550 0.704 50 40 ICGB COc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OC 943093 PXSLJDXIYNRRBM-REZTVBANSA-N 426.227 0.321 50 40 ICGB CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)n(C)c1 12972838 BFMIGVCUMNXBAD-UHFFFAOYSA-N 446.489 0.367 50 40 ICGB COCCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)NCc2ccco2)cc1 58873087 OBDITGXDFDKAFV-CFRMEGHHSA-N 430.461 0.968 50 40 ICGB CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc(OC)c1 33431922 AMKFGSQHXAFNRS-MBSJSRAVSA-N 441.465 0.034 50 40 ICGB CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1F 3764633 LXUHAESPOMPBDM-ODDCISTRSA-N 429.429 0.164 50 40 ICGB CCOC(=O)C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1C(=O)OCC 6142297 AUBIILCHZPNGTG-GMTLJSCSSA-N 437.218 0.469 50 40 ICGB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1 32905439 KISUDLIEWDEZPG-UHFFFAOYSA-N 447.469 0.742 50 40 ICGB CCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 880788 HWMAPJPIBQSUEP-UHFFFAOYSA-N 444.517 0.705 50 40 ICGB C[C@@H](C(=O)OOC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(Cc2ccccc2)c1 1569985956 CWCCSBZGVIFWAV-WOINSVNBSA-N 430.453 0.846 50 40 ICGB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H](C)NC(N)=O)c1 4529162 UJBLYELGKFWFJA-NSHDSACASA-N 435.462 0.314 50 40 ICGB O=C(COc1ccc(Br)cc1)NNC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 96274168 XMUPUMTXPKQEAH-OKILXGFUSA-N 436.262 0.927 50 40 ICGB O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1cccs1 2451480 NMYAUEDBPWACDZ-UDWIEESQSA-N 436.515 0.649 50 40 ICGB COc1ccc(Br)cc1/C=N/NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 16363785 OMPBDKIWEPPLLO-IFRROFPPSA-N 449.265 0.355 50 40 ICGB CN(C)N(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 25050861 MWYCSAFAAAOIAR-HOCLYGCPSA-N 449.982 0.985 50 40 ICGB O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NNC(=O)[C@H]1COc2ccccc2O1 3430454 FSXOPKDKJOOLPU-OAHLLOKOSA-N 440.368 0.568 50 40 ICGB COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21 100282941 ISUUHYZEJCICFK-DAFNUICNSA-N 438.440 0.530 50 40 ICGB COC(=O)CC1=C(C(=O)OC)[C@@H](c2ccc(OCC(N)=O)c(OC)c2)C(C#N)=C(N)O1 1833925 XIHKSBCIVSJSFG-KRWDZBQOSA-N 431.401 0.357 50 40 ICGB CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1 2343584 NXPKACUFTCJSNC-SRZZPIQSSA-N 425.453 0.991 50 40 ICGB CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c(O)c1 2394612 VGLICPNPLNOKAE-UFFVCSGVSA-N 442.484 0.610 50 40 ICGB C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1cccnc1 13805697 SXZXWGAFIFEMJX-AWQFTUOYSA-N 440.453 0.202 50 40 ICGB C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccco1 9307527 YNUMSNOSAKWSSX-QGMBQPNBSA-N 429.426 0.400 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccccc2OC)cc1 58873516 PBGGZHGHNPQQIK-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB COCCN1C(=O)/C(=C(\C)NNC(=O)c2ccc(Br)cc2)C(=O)NC1=S 9165030 TTZOGGQKLJFGBU-FMIVXFBMSA-N 441.307 0.847 50 40 ICGB CCOc1cc(/C=N/NC(=O)Cc2nnc(N)s2)ccc1OCc1c(C)no[n+]1[O-] 3202871 BAAUXBKTEZNRNF-UFWORHAWSA-N 433.450 0.721 50 40 ICGB CCn1nc(C(=O)NNC(=O)Cn2nnc(-c3ccc(C)cc3)n2)c2ccccc2c1=O 12972223 CNUTZSWVMXFUCY-UHFFFAOYSA-N 432.444 0.840 50 40 ICGB O=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1csc(N2CCOCC2)n1 13072850 KOQQQQGEPKSBQB-UHFFFAOYSA-N 440.503 0.764 50 40 ICGB COCCOc1cc([N+](=O)[O-])c(C(=O)NCCCNS(=O)(=O)CCl)cc1OC 78976553 GECVAZGUOJAEAA-UHFFFAOYSA-N 439.874 0.864 50 40 ICGB CCOc1cc(/C=N\NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O 31906020 NSYCKPJLIHXXDS-IDUWFGFVSA-N 426.227 0.408 50 40 ICGB O=C(CCC(=O)OCC(=O)NNC(=O)c1ccccc1)NNC(=O)c1ccc(Cl)cc1 408661739 HJAMXJNXRNZLIN-UHFFFAOYSA-N 446.847 0.886 50 40 ICGB O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)C[C@@H]1CCS(=O)(=O)C1 10104779 GVGVBWKZUJNBPC-NSHDSACASA-N 446.323 0.541 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1)NC[C@@H]1CCCO1 58873936 NSCMZSHNZSMNKF-JMJNUIHMSA-N 439.472 0.522 50 40 ICGB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)CBr)CC1 96007560 ZPYRTUDQEDTQEB-UHFFFAOYSA-N 442.313 0.892 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC)ccc1OCC(=O)N1CCCC1 409174722 OEJRQSFLBLPZOB-OEAKJJBVSA-N 434.493 0.689 50 40 ICGB Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)o1 2442852 CEOZPQAFJUWQFI-YAXRCOADSA-N 429.426 0.319 50 40 ICGB C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@H]1C[C@@H](O)[C@@](O)(CCl)[C@H]12 252694643 NUVAJKJDTZTFLK-IHHOSDTASA-N 435.300 0.913 50 40 ICGB biogenic CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408650983 AKUXRXPMKXAEHF-WAARBJQMSA-N 439.468 0.823 50 40 ICGB COc1cc(/C=N/NC(=O)COCC(=O)N/N=C/c2ccc(O)cc2OC)ccc1O 1579339 JAHSUVLHIPCKOF-VGENTYGXSA-N 430.417 0.732 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 409173712 QNIRFKPHFYGWLR-AFUMVMLFSA-N 442.472 0.603 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccc(OC)c2)c2ccccc21 2278409 RYHABOUSCVUNHO-QQTULTPQSA-N 438.440 0.855 50 40 ICGB COCCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1 408772697 QMWGMVPHDFGKRS-CFRMEGHHSA-N 443.460 0.446 50 40 ICGB CCn1nc(C(=O)NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2c1=O 12985967 FITWVGYKOBECNR-UHFFFAOYSA-N 437.412 0.336 50 40 ICGB CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1 13040791 VIFIVYJDTOOSPH-UHFFFAOYSA-N 425.492 0.561 50 40 ICGB COc1ccc(N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)S(C)(=O)=O)c(OC)c1 16215505 ZYWUJHOQUJQOJC-UHFFFAOYSA-N 432.458 0.942 50 40 ICGB biogenic COc1cc(/C=N\NC(=O)CN2CCOCC2)c(Br)cc1OCC(=O)O 408993671 WRCDARQESGXXOG-LSCVHKIXSA-N 430.255 0.703 50 40 ICGB CO[C@@H]1[C@H](OC(C)=O)[C@@H](CI)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 4721262 BKPGRWKJJYPGLH-VEGXAWMVSA-N 430.191 0.588 50 40 ICGB C/[N+](=C1/S[C@@H]2CS(=O)(=O)[C@H](Br)[C@]2(C)S1)[C@H]1CCS(=O)(=O)C1 27988211 CGOPUZUWKMGLGV-SUOIWYTBSA-N 435.432 0.929 50 40 ICGB COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C1\C(=O)N(CC(N)=O)c2ccccc21 1826828 HVJWJSSJNATADS-RQDVKTTNSA-N 435.440 0.177 50 40 ICGB CCn1nc(C(=O)NNC(=O)CNC(=O)Cc2cccc(F)c2)c2ccccc2c1=O 40142827 MMHZYCBPSGBTDB-UHFFFAOYSA-N 425.420 0.675 50 40 ICGB C/C(N)=C(\C#N)C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 104203526 BHBZMMJKEFMGEO-FFWXCITRSA-N 437.474 0.629 50 40 ICGB O=C(O)COc1ccc(/C=N\NC(=O)CN2CCOCC2)cc1I 408998001 PSSIXJLCDCFJAF-IUXPMGMMSA-N 447.229 0.537 50 40 ICGB CO[C@@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17302115 WKINNAVZJINYDX-NJMOYASZSA-N 430.191 0.588 50 40 ICGB CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 35312965 PCNXRQPKHBJAAN-UHFFFAOYSA-N 430.490 0.315 50 40 ICGB Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NNC(=O)c2ccccn2)c1C 95469664 REIQKXXLPZVLBX-WMZOPIPTSA-N 446.529 0.900 50 40 ICGB CC(C)OCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 409258648 YNHVAPHEBHHCLC-OEAKJJBVSA-N 434.493 0.306 50 40 ICGB Cc1ccc(C)c(OCC(=O)NNC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c1 17203340 RTCHGOZXVFVEKN-AWEZNQCLSA-N 430.486 0.957 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc1)NCc1ccco1 58873859 IBTYOIMWZKFJMD-DAFNMPDCSA-N 428.445 0.720 50 40 ICGB COc1ccc(/C=C/C(=O)OCC(=O)/C(C#N)=C(/C)N)cc1S(=O)(=O)N1CCOCC1 103139340 GUSVKGLXOWUOFT-BDLAROTJSA-N 449.485 0.598 50 40 ICGB C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@@H](O)[C@@](O)(CCl)[C@@H]21 252694644 NUVAJKJDTZTFLK-JBZYGNHESA-N 435.300 0.913 50 40 ICGB biogenic CCOc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCCC1 409266515 XPFIEMXPCAOBIX-PDERCVKFSA-N 446.504 0.832 50 40 ICGB COc1cc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)ccc1OCC(N)=O 3444028 YTCSHJPAGZUDBL-ODCIPOBUSA-N 440.865 0.624 50 40 ICGB CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)s1 73331559 ROASJFGGKMRNRO-UHFFFAOYSA-N 449.449 0.839 50 40 ICGB CN1C(=O)/C(=N\NC(=O)CCC(=O)N/N=C2/C(=O)N(C)c3ccccc32)c2ccccc21 100260443 SVDOAKUHPMMVIW-GAHATOAQSA-N 432.440 0.760 50 40 ICGB O=C(NCc1ccncc1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 408783284 NRDZYEIWUNLPER-QRVIBDJDSA-N 441.469 0.920 50 40 ICGB CS(=O)(=O)SCCN(CCSS(C)(=O)=O)CCSS(C)(=O)=O 22067400 DRDALISDKOEUEO-UHFFFAOYSA-N 431.670 0.367 50 40 ICGB in-vitro Cn1c(=O)c2c(nc(NCCNC(=O)CCl)n2Cc2ccc(Cl)cc2)n(C)c1=O 57681226 MLZGMJCMDLNTHZ-UHFFFAOYSA-N 439.303 0.902 50 40 ICGB COc1cccc(N2C(=O)C[C@H](NNC(=O)c3sc(N4CCOCC4)nc3C)C2=O)c1 3375246 RFHQTDARWOHVMU-HNNXBMFYSA-N 445.501 0.863 50 40 ICGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1cc(-c2ccccc2)n[nH]1 9509046 CUGIHPOEEUZXBX-UHFFFAOYSA-N 438.469 0.967 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)Nc1cccc(OC)c1 409161512 YKKSJNHATVAQJO-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB CCN(CC)Cc1c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])nnn1-c1nonc1N 3666753 IXIONRDKTJWTHD-DJKKODMXSA-N 428.413 0.746 50 40 ICGB C=C1C[C@@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl 70673669 NUVAJKJDTZTFLK-WXWDEONMSA-N 435.300 0.913 50 40 ICGB CNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@H]1c1cccc(OC)c1 3770094 AWEIFKHHDNIGII-UKRRQHHQSA-N 428.470 0.951 50 40 ICGB Cn1c(=O)c2c(nc(NCCNC(=O)CCCl)n2Cc2ccccc2F)n(C)c1=O 57681230 ZBPJNVBKQPQKRT-UHFFFAOYSA-N 436.875 0.778 50 40 ICGB COC(=O)C[C@H]1SC2=C(C(N)=O)[C@H](c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O 3770452 CYLBRSAXKNHCBQ-UKRRQHHQSA-N 444.469 0.699 50 40 ICGB COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1O 1745260 LSAULPLKFXBZER-UFFVCSGVSA-N 441.452 0.697 50 40 ICGB CNC(=O)C1=C2S[C@@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1cccc(OC)c1 3770097 AWEIFKHHDNIGII-ZFWWWQNUSA-N 428.470 0.951 50 40 ICGB O=C(NNC(=O)c1cc(-c2ccccc2)n[nH]1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 9520346 MZOYJHBJJIDEMC-CYBMUJFWSA-N 444.473 0.003 50 40 ICGB COc1cc(OC)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c(OC)c1 2427942 XXPMBSNZVVNQDX-DNTJNYDQSA-N 445.440 0.084 50 40 ICGB Cn1c(=O)c2c(nc(Oc3cccc(/C=N/NC(=O)c4cccnc4)c3)n2C)n(C)c1=O 9290379 BSLVGLSRKYWBRW-FOKLQQMPSA-N 433.428 0.922 50 40 ICGB O=C(Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1)N/N=C/c1ccc2c(c1)OCO2 408730508 GZKZUFHDBGFJHI-NGYBGAFCSA-N 443.401 0.413 50 40 ICGB CCC(=O)NNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 10161528 FLICLCBMXJWVAP-UHFFFAOYSA-N 426.477 0.621 50 40 ICGB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1 9508948 OJGRRLOJOAMLCT-LBPRGKRZSA-N 438.469 0.965 50 40 ICGB NNC(=O)N/N=C1\C(=O)N(c2nccs2)C(=O)C(=O)[C@H]1c1nc2ccccc2s1 102977169 JBXLDEHZMQEVHG-JNKZXVPYSA-N 429.443 0.508 50 40 ICGB O=C(NCc1ccc(/C=N\NC(=O)C(=O)N2CCCCC2)o1)C(=O)Nc1ccccc1 408876504 LPYJJXVNXQFBJM-UCQKPKSFSA-N 425.445 0.997 50 40 ICGB COc1ccc(C(=O)NNC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)cc1 9907305 BOYKWVWHPAYABP-UHFFFAOYSA-N 444.463 0.961 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccc(O)cc1O 8873260 DDHSJJDCOAWUPT-AWQFTUOYSA-N 427.425 0.394 50 40 ICGB O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)c1csc(N2CCOCC2)n1 12801292 MQQYVVHTILNTJB-UHFFFAOYSA-N 439.519 0.109 50 40 ICGB CSc1ccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc1 25782192 ICEXTYPBUILUCP-KEBDBYFISA-N 443.493 0.551 50 40 ICGB O=C(NCc1cccnc1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 408783914 PDIXIKHTUVWGKM-QRVIBDJDSA-N 441.469 0.920 50 40 ICGB CN(C)N(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1 12778797 WKPFYLHLBBAZHQ-MRXNPFEDSA-N 429.564 0.967 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc(OC)cc2)c2ccccc21 1241917 FOYODCMRYPMNDH-QQTULTPQSA-N 438.440 0.855 50 40 ICGB CNS(=O)(=O)Cc1ccc(CNC(=O)NNC(=O)COc2ccccc2C#N)cc1 9595756 OVEMOJOAZXIZRN-UHFFFAOYSA-N 431.474 0.517 50 40 ICGB O=C(Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1)N/N=C/c1ccc(O)c(O)c1 408732698 XOBYIHVYUSJKHN-UBKPWBPPSA-N 431.390 0.096 50 40 ICGB COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(I)c1OCC(=O)O 409247181 GSDMFJCQLBPJMG-WAPJZHGLSA-N 445.169 0.865 50 40 ICGB COc1cccc(N2C(=O)C[C@@H](NNC(=O)c3sc(N4CCOCC4)nc3C)C2=O)c1 102314272 RFHQTDARWOHVMU-OAHLLOKOSA-N 445.501 0.863 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1 409150968 FOGUJNYGJHAHJC-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB NC(=O)c1ccc(C(F)(F)F)n(CC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O 23107578 WRQLLOJFOGRBQK-UHFFFAOYSA-N 427.295 0.335 50 40 ICGB COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1O 39935025 MRZGFCVEOHWJRT-SNFSXPNOSA-N 447.229 0.751 50 40 ICGB CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O 8873274 CSZGJBXDLHCRSC-UFWORHAWSA-N 444.412 0.452 50 40 ICGB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccs3)c2)CC1 9317084 YPNLYYAIPHZBKZ-UHFFFAOYSA-N 436.515 0.676 50 40 ICGB CC(C)OCCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 409267471 VCKSYZGXROOSKQ-OEAKJJBVSA-N 434.493 0.306 50 40 ICGB COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)Cc2ccc(OC)cc2)c2ccccc21 13774585 PUIGUHUUIOYYSS-DAFNUICNSA-N 438.440 0.394 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNC(=O)c2ccccc2C)cc1 15431111 XOVABTOMRPRING-UHFFFAOYSA-N 446.529 0.891 50 40 ICGB COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1OC 59959852 RJRFPAOJZMKEAU-WYMPLXKRSA-N 428.445 0.377 50 40 ICGB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1 408648038 WTIYAZMAFOOKGF-UHFFFAOYSA-N 447.469 0.813 50 40 ICGB CNS(=O)(=O)c1cc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)n(C)c1 29687309 BQIRUMVMHUZUJI-UHFFFAOYSA-N 446.489 0.299 50 40 ICGB O=C(CCl)COC(OCC(=O)CCl)(OCC(=O)CCl)OCC(=O)CCl 2060999673 DGRHBTREGXDJSB-UHFFFAOYSA-N 442.075 0.896 50 40 ICGB COc1cc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(O)cc2OC)ccc1O 104222222 JAHSUVLHIPCKOF-CHQRTDLRSA-N 430.417 0.732 50 40 ICGB Nc1nonc1-c1nc(-c2nonc2N)n(CC(=O)N/N=C/c2ccccc2Cl)n1 2220739 GCIVAOLCVZSUKE-PTXOJBNSSA-N 429.788 0.346 50 40 ICGB CS(=O)(=O)Cc1ccc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 25043280 GWVJLFOWEXOFCU-UHFFFAOYSA-N 445.906 0.607 50 40 ICGB C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652269 CBZQXQYNIPYJLW-PRNVEUERSA-N 445.859 0.840 50 40 ICGB Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1I 8873235 RYDURUCIAVSFJF-OMCISZLKSA-N 438.189 0.909 50 40 ICGB CCn1c(C)nc2cc(C(=O)NNC(=O)Cn3nnn(-c4cccs4)c3=O)ccc21 25765157 GAYMBQFWQSXQAI-UHFFFAOYSA-N 426.462 0.630 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccccc2F)nnn1-c1nonc1N 2450953 LZSGIQZCDVJVAP-KPSZGOFPSA-N 443.428 0.556 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)N1CCOCC1 409250613 NEXSVNFURDLVML-NSMHLIOHSA-N 434.493 0.688 50 40 ICGB O=C(CCn1cnc([N+](=O)[O-])n1)NNC(=S)Nc1ccn(Cc2ccccc2F)n1 2803003 GOQDCNDUMBJTCG-UHFFFAOYSA-N 433.429 0.978 50 40 ICGB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)/C(C#N)=C(\C)N)CC1 9493224 PYXFGLOZEAIUET-DTQAZKPQSA-N 449.485 0.742 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2c(=O)oc3ccccc32)cc1 13134439 YJLVSJVOJZUKAM-UHFFFAOYSA-N 432.458 0.371 50 40 ICGB COC(=O)COc1c(Br)cc(/C=N/NC(=O)CN2CCOCC2)cc1OC 15019885 YTMGOSWBEYXNAW-DJKKODMXSA-N 444.282 0.792 50 40 ICGB CCOC(=O)C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](Br)[C@@H]1C(=O)OCC 170591421 AUBIILCHZPNGTG-BQKRADJCSA-N 437.218 0.469 50 40 ICGB CO[C@@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 257347852 WKINNAVZJINYDX-NAWOPXAZSA-N 430.191 0.588 50 40 ICGB CO[C@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4721268 WKINNAVZJINYDX-VEGXAWMVSA-N 430.191 0.588 50 40 ICGB CO[C@H]1O[C@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4721269 WKINNAVZJINYDX-MLGHIDQZSA-N 430.191 0.588 50 40 ICGB N#CC1=C(N)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=C(C(N)=O)[C@@H]1c1ccc(O)cc1 1807001 WDLKEIFOSXUTJR-JDZKTDJGSA-N 432.461 0.234 50 40 ICGB CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC2)ccc1O 8406956 GZJDFROAQLXDAK-UFFVCSGVSA-N 441.452 0.697 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1 408663674 QEYKSHVQHMXONU-SYWGBEHUSA-N 433.848 0.675 50 40 ICGB Cc1ccc(CN2C[C@@H](C(=O)NNC(=O)Cn3nnc(-c4ccccc4)n3)CC2=O)cc1 9913469 FNTXCYNISYCYPF-SFHVURJKSA-N 433.472 0.845 50 40 ICGB O=C(NN=c1c(=O)c2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 3342575 WOWMLKODSAFCKS-UHFFFAOYSA-N 425.466 0.856 50 40 ICGB CCOC(=O)c1ccc(N2C(=O)C[C@H](NNC(=O)C3CCN(C(C)=O)CC3)C2=O)cc1 18271545 UFPQFPAVRVKGLW-KRWDZBQOSA-N 430.461 0.375 50 40 ICGB COc1ccc(Br)cc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 16363783 OMPBDKIWEPPLLO-UHFFFAOYSA-N 449.265 0.355 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc1)NC[C@H]1CCCO1 58873850 FNDUBVMDBXORFI-QMEDCHODSA-N 432.477 0.106 50 40 ICGB O=C(CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O)N1CCOCC1 408668671 DRKOMDYLZMYMRE-CKIJPRSSSA-N 438.116 0.767 50 40 ICGB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)COc2c(C)cccc2C)cc1 9507569 KXUKMNUDMCCCIG-UHFFFAOYSA-N 448.501 0.767 50 40 ICGB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(O)cc3O)CC2)cc1 36542276 OYIQJSBBWDOFIO-FYJGNVAPSA-N 432.502 0.863 50 40 ICGB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccccc1 408665338 RKRAZQQBOJYPDM-CQSZACIVSA-N 426.385 0.952 50 40 ICGB CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2cnc3sccn3c2=O)c1 12784762 IRQINVIXOTZEAN-UHFFFAOYSA-N 449.514 0.861 50 40 ICGB N#CC1=C(N)n2c(s/c(=C\c3ccc(O)cc3O)c2=O)=C(C#N)[C@H]1c1ccc(O)cc1O 8780947 WKHXVBSUXGHPDJ-XSRIGTHUSA-N 446.444 0.684 50 40 ICGB Cc1ccc(C)c(Cn2c(NCCNC(=O)CCl)nc3c2c(=O)n(C)c(=O)n3C)c1 57681236 BBXKNQOWIBITFX-UHFFFAOYSA-N 432.912 0.866 50 40 ICGB COC(=O)c1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409145228 NJTHDEQUVIQDDY-RGVLZGJSSA-N 435.458 0.919 50 40 ICGB COc1ccc(N(CC(=O)N/N=C2/C(=O)N(C)c3ccccc32)S(C)(=O)=O)cc1OC 409330148 JOIPHOPBHVKURT-ZBJSNUHESA-N 446.485 0.967 50 40 ICGB Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 9662144 UUOMOGTXYNVYBN-UHFFFAOYSA-N 442.476 0.092 50 40 ICGB CCOC(=O)C1=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H](c2ccncc2)C(C#N)=C1N 20459008 DCRVBFIDVHAWIX-SKTWIKFTSA-N 431.477 0.582 50 40 ICGB CC(C)Oc1ccc(C(=O)NNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 9884953 XOODUKVUCHYCIV-AWEZNQCLSA-N 436.490 0.400 50 40 ICGB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1 60380635 XSRDJFFBXGCODD-DFYVNMARSA-N 432.454 0.958 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccccc1Cl 408661109 ODHGPVWMZYGDQB-NXKWAJLKSA-N 431.832 0.451 50 40 ICGB O=C(NNC(=O)C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 102937204 BXTUQULHVXAJFG-UHFFFAOYSA-N 446.336 0.509 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1cccc(OCC(=O)Nc2ccc(OC)cc2)c1 409159398 ZQKAKTUFWQBJKD-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 9183614 KXTPPOHRACIDKL-OAHLLOKOSA-N 425.357 0.323 50 40 ICGB O=C(NNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 17096401 MXRAGPUSJSMUHL-LLVKDONJSA-N 429.414 0.718 50 40 ICGB O=C(NNC(=S)NCCc1ccccc1)C(=O)NNC(=S)NCCc1ccccc1 9465519 IIPANHIUVUCQHM-UHFFFAOYSA-N 444.586 0.462 50 40 ICGB CC(=O)OC[C@H]1O[C@@H](c2nnc(CCl)o2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4288971 WJEKBIOJDBYVCV-DZQJYWQESA-N 448.812 0.607 50 40 ICGB COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc1[N+](=O)[O-] 13541499 ZRNWATDCCMZGSH-DJKKODMXSA-N 444.412 0.365 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)N[C@H](C)CC)ccc1OCC(=O)N1CCOCC1 409250610 NEXSVNFURDLVML-IKMPRTQCSA-N 434.493 0.688 50 40 ICGB COc1ccc(/C(C[C@@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)=N/NC(=O)C(=O)NN)cc1 16952783 YOIXTZBJKPUOAH-RASHHNMQSA-N 445.863 0.697 50 40 ICGB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NNC(=O)c3ccccc3)cc2C1=O 9700410 UFXYDLNSCLMBMW-UHFFFAOYSA-N 439.424 0.937 50 40 ICGB O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Cc1n[nH]c(=O)c2ccccc12 22809179 ORCKUCYTKGRSGN-UHFFFAOYSA-N 448.527 0.821 50 40 ICGB O=C(CCC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1 408644864 IMYNAEZZYJKCGH-UHFFFAOYSA-N 446.847 0.886 50 40 ICGB C[C@@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672069 YVMFKQPHGXHJJH-KMNSEVKQSA-N 445.859 0.840 50 40 ICGB Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)c(N3CCN(C)CC3)nc12 2199645 UVEWWIYMSNABDE-VJSYINPZSA-N 436.516 0.957 50 40 ICGB COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1 28213336 MPILUWGSYHPFNC-SRZZPIQSSA-N 434.474 0.476 50 40 ICGB COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 24754927 PRJGITDLNUPPED-NRFANRHFSA-N 426.429 0.932 50 40 ICGB CCN(CC)c1ccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(O)c1 16678441 XMMVZMBPBAWKAO-UHFFFAOYSA-N 427.465 0.136 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1 408670276 XABAJUAWOIHOKC-IYVPYFHTSA-N 431.832 0.451 50 40 ICGB C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(O)c(O)c2)nnn1-c1nonc1N 39948799 ARSYBVAVIOYVJM-OYNCOLRUSA-N 441.452 0.782 50 40 ICGB O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 408773660 WHRMQIQKHMJKHF-HKMXWPIPSA-N 434.474 0.503 50 40 ICGB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br)NNC(=O)c1ccccc1 408682186 JCYAHVBTMLOWKB-ORIIPUBOSA-N 437.246 0.562 50 40 ICGB COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1 9442360 WFEFXXQOZYJJTF-UHFFFAOYSA-N 439.515 0.781 50 40 ICGB C/[N+](=C1/S[C@@H]2CS(=O)(=O)[C@@H](Br)[C@]2(C)S1)[C@H]1CCS(=O)(=O)C1 27988201 CGOPUZUWKMGLGV-AZODVARESA-N 435.432 0.929 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cc(Cl)ccc1O 2242821 BLGLPPCDKNVYNE-DNTJNYDQSA-N 431.844 0.951 50 40 ICGB COc1ccc(/C(C[C@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)=N\NC(=O)C(=O)NN)cc1 5808987 YOIXTZBJKPUOAH-UQEONJGVSA-N 445.863 0.697 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccccc1Cl 408661106 ODHGPVWMZYGDQB-BNBDDXAPSA-N 431.832 0.451 50 40 ICGB C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1I 943112 ICOJBCDSJQHDIV-CKLBDGOISA-N 428.190 0.014 50 40 ICGB CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(OC)c(O)c1 2242812 FMKQBJPASPHXGZ-AWQFTUOYSA-N 429.441 0.552 50 40 ICGB CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)s1 73257688 DPYRMSCDVMSDSG-UHFFFAOYSA-N 446.405 0.094 50 40 ICGB O=C(CNC(=O)c1cccs1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9545327 PAESAKJXKOTSRY-UHFFFAOYSA-N 436.515 0.724 50 40 ICGB Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1O 2660372 AHFNFNINBPARIZ-SRZZPIQSSA-N 434.474 0.373 50 40 ICGB C/C(=N\NC(=O)Cc1cn2ccsc2n1)c1ccc(S(=O)(=O)NCC(=O)O)cc1 13056663 XSMQYNBXFOHZLD-RGVLZGJSSA-N 435.487 0.842 50 40 ICGB O=C(NCc1ccccn1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 408781105 AFMOAPXPRQALMZ-QRVIBDJDSA-N 441.469 0.920 50 40 ICGB CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)c1cccc([N+](=O)[O-])c1 409023038 FWUUIARFESPPNK-KEBDBYFISA-N 449.445 0.375 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2F)c2ccccc21 1254501 SJFVOUMRLZFEMO-PLRJNAJWSA-N 426.404 0.986 50 40 ICGB O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 409172886 GJGWNXSTGAQKGD-PCLIKHOPSA-N 438.484 0.733 50 40 ICGB N#CC1=C(N)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=C(C(N)=O)[C@H]1c1ccc(O)cc1 1806996 WDLKEIFOSXUTJR-NDCSFFLDSA-N 432.461 0.234 50 40 ICGB Cc1cccc(OCC(=O)NNC(=O)CCC(=O)NNC(=O)COc2cccc(C)c2)c1 8397181 RRWBKGYPQZVXOQ-UHFFFAOYSA-N 442.472 0.836 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 58873505 FOTSBYWYYKAHJP-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)CC1=O 139148438 YTWXVCNBPYMUSW-MRXNPFEDSA-N 438.440 0.493 50 40 ICGB CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc1 3640460 FSVVLMHOHUZOFL-SRZZPIQSSA-N 426.485 0.904 50 40 ICGB NNC(=O)N/N=C1/C(=O)N(c2nccs2)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1 104286233 JBXLDEHZMQEVHG-OTCZBXRXSA-N 429.443 0.508 50 40 ICGB O=C(CCC(=O)OCC(=O)NNC(=O)c1ccccc1Cl)NNC(=O)c1ccccc1 408644645 HKMHMPULXZYCHE-UHFFFAOYSA-N 446.847 0.886 50 40 ICGB C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@@H](O)[C@@](O)(CCl)[C@H]21 229755218 NUVAJKJDTZTFLK-JFRGXQHKSA-N 435.300 0.913 50 40 ICGB biogenic COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)ccc1OCC(=O)N1CCOCC1 17472339 LWOUJCFHJYSQKQ-FSJBWODESA-N 444.444 0.292 50 40 ICGB Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C 2450490 HVPXPHITSGGTEI-YAXRCOADSA-N 445.494 0.787 50 40 ICGB COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1 24754932 PRJGITDLNUPPED-OAQYLSRUSA-N 426.429 0.932 50 40 ICGB CN(C)N(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1 32768879 PWBJBOQHQFOUNC-ZFWWWQNUSA-N 433.527 0.471 50 40 ICGB Cc1ccc(CNC(=O)C(=O)N/N=C/c2ccccc2OCC(=O)N2CCOCC2)cc1 409271643 VREDMFYDVXZZEX-MFKUBSTISA-N 438.484 0.999 50 40 ICGB COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)c1O 1879865 XIALGDIRCZSZPM-UFFVCSGVSA-N 441.452 0.697 50 40 ICGB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)[C@H](C)NC(N)=O)c2)cc1 9282999 RQLMQFFOIIATOZ-NSHDSACASA-N 435.462 0.314 50 40 ICGB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1 9508949 OJGRRLOJOAMLCT-GFCCVEGCSA-N 438.469 0.965 50 40 ICGB C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl 5395464 NUVAJKJDTZTFLK-ONCJGSTBSA-N 435.300 0.913 50 40 ICGB biogenic O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccc(Br)cc1 408732350 UWECAPXRPFTNLH-UBKPWBPPSA-N 435.267 1.364 50 40 ICGB CO[C@@H]1[C@@H](OC(C)=O)[C@@H](CI)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 4721265 BKPGRWKJJYPGLH-MLGHIDQZSA-N 430.191 0.588 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNC(=O)OC(C)(C)C)cc1 12907949 IQGYPFXEYCSJBW-UHFFFAOYSA-N 428.511 0.678 50 40 ICGB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)c(O)c3)CC2)cc1 30743117 NKBRYAKDSAIRJT-BKUYFWCQSA-N 432.502 0.863 50 40 ICGB O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1 2645360 QZPOHXXSAPWDHY-UHFFFAOYSA-N 443.478 0.470 50 40 ICGB COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)S(C)(=O)=O 28213465 KLWQQXVQQXQXFI-SSDVNMTOSA-N 448.501 0.784 50 40 ICGB CCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O 9317079 NSYCKPJLIHXXDS-REZTVBANSA-N 426.227 0.408 50 40 ICGB CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C(C)(C)C)c(=O)n2Cc1ccccc1 32904350 UWHXYGYNCNDXOY-UHFFFAOYSA-N 426.477 0.621 50 40 ICGB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NNC(=O)c3ccco3)CC2)cc1 9442612 AKVILLFCGOPHCA-UHFFFAOYSA-N 448.501 0.662 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc1)NC[C@@H]1CCCO1 58873847 FNDUBVMDBXORFI-BSPBKQIJSA-N 432.477 0.106 50 40 ICGB CC(C)[C@@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408650977 AKUXRXPMKXAEHF-JAQSECSASA-N 439.468 0.823 50 40 ICGB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)NNC(=O)c1ccc(Br)cc1 408672087 ZICGMQRJOHCCHF-IUBWNAFWSA-N 437.246 0.951 50 40 ICGB O=C(NNS(=O)(=O)c1cn[nH]c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 72311782 YDEGQPLZUOGQQC-UHFFFAOYSA-N 447.926 0.861 50 40 ICGB CCOc1ccccc1C(=O)NCC(=O)NNC(=O)c1sc(N2CCOCC2)nc1C 9509441 ZSQBGBQLFVRUKH-UHFFFAOYSA-N 447.517 0.878 50 40 ICGB NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N 2453828 PYXBANCUVKEREB-GZIVZEMBSA-N 436.392 0.300 50 40 ICGB O=C(COC(=O)CNC(=O)c1ccc(Br)o1)NNC(=O)c1cccs1 2620414 UWGOSXMHSRPJOE-UHFFFAOYSA-N 430.236 0.838 50 40 ICGB Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC[C@@H]3CCCO3)c(N3CCN(C)CC3)nc12 2199646 UVEWWIYMSNABDE-KJCUYJGMSA-N 436.516 0.957 50 40 ICGB NS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cn2ncc3ccccc3c2=O)cc1 14943903 PUHLQXBBAYYGBD-UHFFFAOYSA-N 432.487 0.062 50 40 ICGB CNC(=O)C(=O)N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccco1 408609157 JMTZSJDUKCIGIV-ODCIPOBUSA-N 437.250 0.933 50 40 ICGB COc1cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 13555188 LXOKXUDWXPKDCD-UHFFFAOYSA-N 440.503 0.991 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccc(F)c2)c2ccccc21 1240256 JGDHTYHQDCTPIU-PLRJNAJWSA-N 426.404 0.986 50 40 ICGB CNC(=O)C1=C2S[C@@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@H]1c1cccc(OC)c1 3770096 AWEIFKHHDNIGII-DZGCQCFKSA-N 428.470 0.951 50 40 ICGB CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H](c2cccnc2)C(C#N)=C1N 20459027 CRDLSCJGHCAPMV-HVRVZBDQSA-N 431.477 0.582 50 40 ICGB O=C(NNC(=O)c1n[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCOCC2)c1 9632566 VWKQVFJDADYSDE-UHFFFAOYSA-N 429.458 0.659 50 40 ICGB CO[C@@H]1[C@@H](OC(C)=O)[C@H](CI)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 4721261 BKPGRWKJJYPGLH-YYHQMBLXSA-N 430.191 0.588 50 40 ICGB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1 13059379 ZTDXVXXNJKRETP-VAWYXSNFSA-N 431.470 0.890 50 40 ICGB COc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 9244754 BFOPITDCZSZDGJ-ZBJGXZLRSA-N 432.418 0.084 50 40 ICGB CNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1 3770075 NJTUAMQBENHOHS-HIFRSBDPSA-N 428.470 0.951 50 40 ICGB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1 13145601 JBQYTWYVGCEBTA-GFCCVEGCSA-N 429.458 0.360 50 40 ICGB CC(=O)c1c(NNC(=O)CC(=O)NNc2oc(C)cc(=O)c2C(C)=O)oc(C)cc1=O 22145264 POXDJOYGZMKVOX-UHFFFAOYSA-N 432.389 0.592 50 40 ICGB Cc1ccc(C)c(OCC(=O)NNC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c1 40161060 RTCHGOZXVFVEKN-CQSZACIVSA-N 430.486 0.957 50 40 ICGB CCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)cc1 84807933 TVYHZZJNEJCDHC-UHFFFAOYSA-N 440.460 0.851 50 40 ICGB CCN1C(=O)C(=CNNC(=O)CSC(=S)N2CCCC2)C(=O)N(CC)C1=S 9705445 ZOKWHPMFFXHUHV-UHFFFAOYSA-N 429.593 0.601 50 40 ICGB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)[C@@H](C)NC(N)=O)c2)cc1 9283000 RQLMQFFOIIATOZ-LLVKDONJSA-N 435.462 0.314 50 40 ICGB COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)NCc2ccccc2)cc1 58873524 QYVOWIXESSFDHN-MFKUBSTISA-N 426.473 0.985 50 40 ICGB COc1cc(/C=N/NC(=O)Cn2nnnc2N)ccc1OS(=O)(=O)c1ccc(F)cc1 33797127 YQKMPBVOLUCDKW-AWQFTUOYSA-N 449.424 0.321 50 40 ICGB COC(=O)C1=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)cc1 2208035 GAYFTKXWWUFPOM-BHEJFATLSA-N 447.472 0.922 50 40 ICGB Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)CNC(=O)C1CCCCC1 9509255 ZLGHGRZIPMCCJI-UHFFFAOYSA-N 431.522 0.907 50 40 ICGB O=C(COc1ccc(Br)cc1)NNC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 96274169 XMUPUMTXPKQEAH-ZIAGYGMSSA-N 436.262 0.927 50 40 ICGB O=C(COC(=O)CCC(=O)NNC(=O)c1ccccc1Cl)NNC(=O)c1ccccc1 408673065 YHDHCIPGKBJFIZ-UHFFFAOYSA-N 446.847 0.886 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC)cc(I)c1O 409152452 FLGKWTRSHDKRBO-GIJQJNRQSA-N 449.245 0.998 50 40 ICGB Cc1cc(N2C(=O)NC(=O)/C(=C\NC(=S)NNC=O)C2=O)ccc1Br 408537262 ZTNWMZSOXKMWJB-WEVVVXLNSA-N 426.252 0.349 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1)NC[C@@H]1CCCO1 58873783 SKZANWNDAZAGRO-PKOLSWDWSA-N 428.445 0.720 50 40 ICGB CC(C)CCN1C(=O)C[C@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 3375140 GHXANEXBEOADEE-KRWDZBQOSA-N 436.534 0.879 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNC(=O)c2cccc(C)c2)cc1 9595838 SRYVIHVKJTXVIC-UHFFFAOYSA-N 446.529 0.891 50 40 ICGB CNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1cccc(OC)c1 3770095 AWEIFKHHDNIGII-HIFRSBDPSA-N 428.470 0.951 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2OC)c2ccccc21 1302340 CGQBPOIJHIFLIQ-QQTULTPQSA-N 438.440 0.855 50 40 ICGB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NNC(=O)c1ccc2c(c1)OCCO2 9811164 PQIOITSWNFHBGB-UHFFFAOYSA-N 443.460 0.080 50 40 ICGB CC(C)CCN1C(=O)C[C@@H](NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 101588541 GHXANEXBEOADEE-QGZVFWFLSA-N 436.534 0.879 50 40 ICGB COc1cc(/C=N\NC(=O)Cn2cncn2)ccc1OC(=O)/C=C1\SC(=O)NC1=O 32509088 HXIMOMQOBRSOLK-KYYMUKFOSA-N 430.402 0.209 50 40 ICGB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNC(=O)c1ccccn1 9507106 YSWIBRWVZKXDGO-UHFFFAOYSA-N 445.501 0.156 50 40 ICGB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)C2=NNC(=O)CC2)c1 9612835 FWWAMIMGPREHLR-UHFFFAOYSA-N 445.457 0.523 50 40 ICGB N[C@H](CSSC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O)C(=O)O 5328806 UPZKPUJLRCALTL-VXGBXAGGSA-N 431.492 0.276 50 40 ICGB O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 15277082 IRNBVBVRUKAGJS-KEBDBYFISA-N 441.282 0.466 50 40 ICGB O=C(CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O)N1CCOCC1 408668675 DRKOMDYLZMYMRE-DBIOUOCHSA-N 438.116 0.767 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CN1CCOCC1 20064531 QCPGDOTWXLJKAI-AWQFTUOYSA-N 431.844 0.482 50 40 ICGB CN(C)N(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 25050875 MWYCSAFAAAOIAR-GOEBONIOSA-N 449.982 0.985 50 40 ICGB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O 3233428 NMXNPWKITYWSKN-FYJGNVAPSA-N 449.485 0.907 50 40 ICGB COC(=O)C1=CC(=O)N2C(N)=C(C#N)[C@@H](c3ccc(OC)cc3OC)C(C(N)=O)=C2S1 3771914 WGAGSVJZJILJRL-OAHLLOKOSA-N 442.453 0.824 50 40 ICGB C[C@@H](C(=O)NNC(=O)[C@@H](C)N1C(=O)COc2ccccc21)N1C(=O)COc2ccccc21 17876970 FIAYUQONLWAMTC-OKILXGFUSA-N 438.440 0.762 50 40 ICGB CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1 12998413 QZLODWBLWDJMLM-UHFFFAOYSA-N 443.485 0.567 50 40 ICGB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)NC(N)=O)c1 3402349 UJBLYELGKFWFJA-LLVKDONJSA-N 435.462 0.314 50 40 ICGB Cn1nc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c2ccccc2c1=O 9120038 OQAUVAGIBXYHCN-UHFFFAOYSA-N 435.849 0.309 50 40 ICGB O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408804769 BGXGJGBLEAVQDG-PSHHWHLWSA-N 441.444 0.280 50 40 ICGB O=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1 59475032 FYUGQWUNUCAPFN-UHFFFAOYSA-N 430.425 0.210 50 40 ICGB Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)s1 9479379 ZMBKSNNVNIGQSK-YAXRCOADSA-N 445.494 0.787 50 40 ICGB NNC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 26531210 VHXVOCCECFEHJG-SFHVURJKSA-N 428.489 0.576 50 40 ICGB O=C1CCC(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)=NN1 13141162 PDLNFPLOVLXJHD-UHFFFAOYSA-N 429.458 0.192 50 40 ICGB CCOc1ncccc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 2627362 XQIDTGCABPIZPJ-UHFFFAOYSA-N 434.474 0.576 50 40 ICGB CO[C@@H]1[C@H](OC(C)=O)[C@H](CI)O[C@H](OC(C)=O)[C@@H]1OC(C)=O 4721260 BKPGRWKJJYPGLH-CLPYTZEMSA-N 430.191 0.588 50 40 ICGB CC(=O)N[C@H](C(=O)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C 17399132 RHZASPLLNKWIGK-AEFFLSMTSA-N 438.550 0.704 50 40 ICGB N[C@H](CSSC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O)C(=O)O 5328804 UPZKPUJLRCALTL-NEPJUHHUSA-N 431.492 0.276 50 40 ICGB COCCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408773068 SGVKYEPOMSFCCB-QRVIBDJDSA-N 429.433 0.137 50 40 ICGB COc1cc(/C=N\NC(=O)Cn2cncn2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 32509086 BFOPITDCZSZDGJ-BBQFHENHSA-N 432.418 0.084 50 40 ICGB CCCn1nc(C(=O)NNC(=O)[C@@H](NS(C)(=O)=O)[C@@H](C)CC)c2ccccc2c1=O 72284148 ARGJGWDJTLXJIN-WFASDCNBSA-N 437.522 0.531 50 40 ICGB N[C@@H](CSSC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O)C(=O)O 5328803 UPZKPUJLRCALTL-NWDGAFQWSA-N 431.492 0.276 50 40 ICGB COc1ccc(/C(C[C@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)=N/NC(=O)C(=O)NN)cc1 17176566 YOIXTZBJKPUOAH-PXMCARDJSA-N 445.863 0.697 50 40 ICGB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)CS2 9634005 LJFQVGUSPSCVNP-FZKQIMNGSA-N 441.893 0.863 50 40 ICGB O=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1 8742067 GNXMXJGDTOMXQV-UHFFFAOYSA-N 430.425 0.210 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2ccc3c(c2)OCCO3)cc1 16046073 TVDPDGGZDUUZES-UHFFFAOYSA-N 433.486 0.777 50 40 ICGB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)/C(C#N)=C(/C)N)c2)CC1 104879600 PWSXTYBQGURVBZ-LGMDPLHJSA-N 434.474 0.022 50 40 ICGB COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1 2321576 ZATOOAPRPQYVHF-SRZZPIQSSA-N 425.453 0.991 50 40 ICGB C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1 9885313 OQFDAVDRZSOCDW-PJVFVDNUSA-N 431.470 0.953 50 40 ICGB C=C1C[C@@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@@]2(O)CCl 70673665 NUVAJKJDTZTFLK-LKVRWZSBSA-N 435.300 0.913 50 40 ICGB O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1ccccc1 9551003 GYUAKCYVBHFLTI-UHFFFAOYSA-N 430.442 0.120 50 40 ICGB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNC(=O)c1ccccc1 10214326 OKDXPRWDXZVINT-UHFFFAOYSA-N 444.513 0.761 50 40 ICGB CSCC[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12 9317255 GMPNVHNSHBVYSG-ZDUSSCGKSA-N 429.458 0.829 50 40 ICGB COC(=O)C1=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)cc1 2208032 GAYFTKXWWUFPOM-DAIOKFOQSA-N 447.472 0.922 50 40 ICGB C=CCn1c(SCC(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 22133776 OLNUDJXYZGHLKG-LBPRGKRZSA-N 439.519 0.788 50 40 ICGB CN(NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C(N)=O 95457326 CKMGGDVBFAZLAW-UHFFFAOYSA-N 435.481 0.992 50 40 ICGB CN(CC(=O)NNC(=O)CN1CCCc2ccccc21)S(=O)(=O)c1ccc(C#N)cc1 12527413 FXLMOWYDROHBRW-UHFFFAOYSA-N 441.513 0.779 50 40 ICGB CCCn1nc(C(=O)NNC(=O)[C@H](NS(C)(=O)=O)[C@H](C)CC)c2ccccc2c1=O 72284149 ARGJGWDJTLXJIN-IUODEOHRSA-N 437.522 0.531 50 40 ICGB Cc1cc([N+](=O)[O-])nn1CCC(=O)NN[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 20518134 LCWDEYCYEMIWEF-ZDUSSCGKSA-N 430.377 0.141 50 40 ICGB C=C1C[C@@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl 2159402 NUVAJKJDTZTFLK-TWNPLHQYSA-N 435.300 0.913 50 40 ICGB O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 9183615 KXTPPOHRACIDKL-HNNXBMFYSA-N 425.357 0.323 50 40 ICGB COc1cccc(/C=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)c1O 2520774 HAVVNXAAFIFLRO-UFFVCSGVSA-N 441.452 0.697 50 40 ICGB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)c1 408659869 SXXXJXLECUDVGY-QGZVFWFLSA-N 438.440 0.493 50 40 ICGB O=C(NNS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3432684 CSEWXMSIFUJIBT-UHFFFAOYSA-N 431.517 0.392 50 40 ICGB Cn1c(=O)c2c(nc(NCCNC(=O)CCl)n2Cc2ccccc2Cl)n(C)c1=O 57681223 PQXFZVDXESHEJO-UHFFFAOYSA-N 439.303 0.902 50 40 ICGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)Cc1c[nH]c2ccccc12 8772271 VIXVMUZUPSJCDX-UHFFFAOYSA-N 425.470 0.987 50 40 ICGB Cn1c(CC(=O)NNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)nc2ccccc21 9509679 OWXADFBZKKKXLQ-UHFFFAOYSA-N 440.485 0.392 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2O)c1CN1CCCCC1 15162535 PPYGYEYBZXQHLV-AWQFTUOYSA-N 427.425 0.394 50 40 ICGB O=C(NNC(=O)c1cc(-c2ccccc2)n[nH]1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9507908 MZOYJHBJJIDEMC-ZDUSSCGKSA-N 444.473 0.003 50 40 ICGB C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672074 YVMFKQPHGXHJJH-ZMPPFODHSA-N 445.859 0.840 50 40 ICGB O=C(COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1)NNC(=O)c1ccncc1 3218561 QDCLVKDVLDWFQY-UHFFFAOYSA-N 434.412 0.391 50 40 ICGB Cn1c(=O)c2cc(C(=O)NNC(=O)c3ccccc3Br)cnc2n(C)c1=O 12758380 PLCPGXSPCXPVOE-UHFFFAOYSA-N 432.234 0.470 50 40 ICGB CCCNC(=S)NNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 13097268 LPDFFCNICPPPLO-UHFFFAOYSA-N 430.552 0.812 50 40 ICGB COc1cc(C(=O)NCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc(OC)c1OC 15795201 ZQGNFPUSPKFMGC-KRWDZBQOSA-N 445.428 0.430 50 40 ICGB Cc1cc(OCC(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)ccc1[N+](=O)[O-] 19629558 YPTFEKYIAWIANA-UHFFFAOYSA-N 439.475 0.947 50 40 ICGB Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CNC(=O)c1ccc2c(c1)OCO2 12581938 OUQVVXCEBUVCRF-UHFFFAOYSA-N 447.473 0.208 50 40 ICGB N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)N[C@@H]1CCS(=O)(=O)C1 26966648 XDTGMDHPNNQWGP-KADHNRKRSA-N 435.483 0.804 50 40 ICGB O=C(NNc1nc(N2CCOCC2)nc(N2CCCOC2)n1)c1ccc([N+](=O)[O-])cc1 829867 ZFCYDPWRLYNGJB-UHFFFAOYSA-N 430.425 0.558 50 40 ICGB CCN(CC)c1ccc(/C=N/NC(=O)c2c(COC)nnn2-c2nonc2N)c(O)c1 8885075 STEGSYZZRUAAQL-AWQFTUOYSA-N 429.441 0.695 50 40 ICGB N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 2200971 ZKQTVQCPZYYYHG-ASNKMWSDSA-N 441.513 0.895 50 40 ICGB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NNC(=O)c1cccnc1)n2C 9595831 MKSPEHDTZFUGRP-UHFFFAOYSA-N 430.490 0.612 50 40 ICGB COc1ccc(OC)c(N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)S(C)(=O)=O)c1 1099733 PDFBYDURIQTMJL-UHFFFAOYSA-N 432.458 0.942 50 40 ICGB CCCc1c(C(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nnn1-c1nonc1N 9497450 UCCXBKOZDWWYKK-AWQFTUOYSA-N 430.425 0.975 50 40 ICGB COc1cc(/C=N/NC(=O)COCC(=O)N/N=C\c2ccc(O)cc2OC)ccc1O 17129554 JAHSUVLHIPCKOF-ZIBITLCHSA-N 430.417 0.732 50 40 ICGB CN(C)N(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCS(=O)(=O)C1 12778798 WKPFYLHLBBAZHQ-INIZCTEOSA-N 429.564 0.967 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Cl)ccc2O)c1CN1CCOCC1 20082134 HDEMPPFBLDNMIH-DNTJNYDQSA-N 447.843 0.188 50 40 ICGB CN1C(=O)/C(=N/NC(=O)CCC(=O)N/N=C2/C(=O)N(C)c3ccccc32)c2ccccc21 100260446 SVDOAKUHPMMVIW-FQHZWJPGSA-N 432.440 0.760 50 40 ICGB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NNC(=O)c1cccc([N+](=O)[O-])c1 16482099 QNSJTEDQTZGEAZ-UHFFFAOYSA-N 441.444 0.902 50 40 ICGB Cn1cccc1CC(=O)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3294049 WQLFMJVPYZDUMT-UHFFFAOYSA-N 437.547 0.606 50 40 ICGB O=C(O)[C@@H](CSSC[C@@H](NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F 4293560 NJQSWKZMTZNJIP-QWWZWVQMSA-N 432.320 0.631 50 40 ICGB biogenic Cc1ccc(OCC(=O)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 28047320 MZUUGJCULRERQN-UHFFFAOYSA-N 429.481 0.375 50 40 ICGB C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl 5395465 NUVAJKJDTZTFLK-BQPPTCRNSA-N 435.300 0.913 50 40 ICGB biogenic,in-vitro Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCS(=O)(=O)c1ccccc1 9442608 RNVUCKSHSFTLDJ-UHFFFAOYSA-N 438.531 0.913 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 409152925 GRBWJYMNSQWZSO-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccccc1 3488902 BBHQBEWZEFDHLC-GOSISDBHSA-N 433.486 0.994 50 40 ICGB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1 408654075 JJLABQXWTCFWDY-KRWDZBQOSA-N 438.440 0.493 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2ccncc2)cc1)NC[C@@H]1CCCO1 58873968 DASFGLKIVHODSM-JMJNUIHMSA-N 439.472 0.522 50 40 ICGB CCN(CC)c1ccc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(O)c1 16678442 XMMVZMBPBAWKAO-LSHDLFTRSA-N 427.465 0.136 50 40 ICGB COc1ccc(Br)cc1/C=N\NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 33536008 OMPBDKIWEPPLLO-SCDVKCJHSA-N 449.265 0.355 50 40 ICGB COC(=O)C[C@@H]1SC2=C(C(N)=O)[C@@H](c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O 3770453 CYLBRSAXKNHCBQ-ZFWWWQNUSA-N 444.469 0.699 50 40 ICGB CCNC(=O)C(=O)N/N=C/c1cc(Br)ccc1OCC(=O)N1CCOCC1 408708057 NPTDBUWIRLADHI-KEBDBYFISA-N 441.282 0.273 50 40 ICGB CCOC(=O)C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1C(=O)OCC 6142298 AUBIILCHZPNGTG-UIMWLRQOSA-N 437.218 0.469 50 40 ICGB COc1c2c(cc3c1[C@H](C1=NNNN1c1cccc(C(=O)NN)c1)N(C)CC3)OCO2 95471436 DVYJWSMVUCVSTP-MRXNPFEDSA-N 425.449 0.399 50 40 ICGB Cc1c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cnn1C 2350179 RRXZWPXVUKMWRQ-FBCYGCLPSA-N 437.380 0.614 50 40 ICGB O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1n[nH]c(=O)c2ccccc12 13140992 NVGZWPNIWQIGCL-UHFFFAOYSA-N 434.206 0.470 50 40 ICGB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C3/C(=O)Nc4ccccc43)CC2)cc1 1477856 GGCRPUNVUAUKPI-UHFFFAOYSA-N 441.513 0.774 50 40 ICGB O=C(CCNS(=O)(=O)c1cccs1)NNC(=O)c1csc(N2CCOCC2)n1 9883411 KYAZKEKCLVEPQF-UHFFFAOYSA-N 445.548 0.171 50 40 ICGB COc1cccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1 13425198 VCWHPTFQWRRKEI-CIAFOILYSA-N 441.452 0.227 50 40 ICGB COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 100282869 HWCUIZGASNGXLQ-CLCOLTQESA-N 438.396 0.185 50 40 ICGB CCOC(=O)Cc1[nH]nc2c1[C@H](c1ccc(OCC(N)=O)c(OC)c1)C(C#N)=C(N)O2 8441946 MNOSOFXMAXLYCP-QGZVFWFLSA-N 427.417 0.606 50 40 ICGB COc1cc(C(=O)NCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 21904185 JLDPCMNFTWGDIC-UHFFFAOYSA-N 445.428 0.675 50 40 ICGB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 9283502 RLTZEJNNQSBXSY-IBGZPJMESA-N 446.467 0.923 50 40 ICGB O=C(O)[C@@H](CSSC[C@H](NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F 4293550 NJQSWKZMTZNJIP-ZXZARUISSA-N 432.320 0.631 50 40 ICGB biogenic CC(=O)N[C@@H](C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C 17399133 RHZASPLLNKWIGK-FUHWJXTLSA-N 438.550 0.704 50 40 ICGB COCCCNC(=O)C(=O)N/N=C/c1cc(I)c(O)c(OC)c1 409153571 DHWCXFOPXBBCPK-CAOOACKPSA-N 435.218 0.608 50 40 ICGB C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(O)c(O)c2)nnn1-c1nonc1N 39948798 ARSYBVAVIOYVJM-LBUZSKGWSA-N 441.452 0.782 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCCC1 409266516 XPFIEMXPCAOBIX-ZRWQFTNJSA-N 446.504 0.832 50 40 ICGB O=C(CCOc1ccccc1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 12532874 VZJXQVFEIDOSCB-UHFFFAOYSA-N 433.486 0.938 50 40 ICGB CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(O)c(OC)c2)nnn1-c1nonc1N 1789113 PPTRNDBHFZGUQX-AWQFTUOYSA-N 429.441 0.552 50 40 ICGB CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C 3378156 YEBVKFGALDEYMC-OQLLNIDSSA-N 427.461 0.828 50 40 ICGB O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(S(=O)(=O)N2CCCC2)cc1 15948248 KXCJCKAXTHWDTD-UHFFFAOYSA-N 441.469 0.782 50 40 ICGB COc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1 100245585 KWQHHLRWJOKMAE-FSJBWODESA-N 438.444 0.998 50 40 ICGB biogenic,in-vitro CCCn1nc(C(=O)NNC(=O)[C@@H](NS(C)(=O)=O)[C@H](C)CC)c2ccccc2c1=O 72284153 ARGJGWDJTLXJIN-DOMZBBRYSA-N 437.522 0.531 50 40 ICGB COc1ccc(OC)c(N(CC(=O)N/N=C2/C(=O)N(C)c3ccccc32)S(C)(=O)=O)c1 409347597 QLFYSRJWUWFNEW-ZBJSNUHESA-N 446.485 0.967 50 40 ICGB COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c1 1626827 MUAYQIYLNBGLCG-UHFFFAOYSA-N 436.450 0.331 50 40 ICGB CCOC(=O)C1=c2s/c(=C/c3ccncc3)c(=O)n2[C@H](c2ccncc2)C(C#N)=C1N 20459011 DCRVBFIDVHAWIX-KZIRBZLESA-N 431.477 0.582 50 40 ICGB COc1ccc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1O 2242838 HYKZDNSMPSYHKO-AWQFTUOYSA-N 427.425 0.306 50 40 ICGB CCOc1ccccc1C(=O)NCC(=O)NNC(=O)c1csc(N2CCOCC2)n1 9284537 MIOSDDSOSHYVNW-UHFFFAOYSA-N 433.490 0.569 50 40 ICGB NNC(=O)N/N=C1\C(=O)N(c2nccs2)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1 102977167 JBXLDEHZMQEVHG-DKUHFHLGSA-N 429.443 0.508 50 40 ICGB NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N 9309154 VQFHZGRQOLBMRP-QPJQQBGISA-N 436.392 0.300 50 40 ICGB C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl 17654133 NUVAJKJDTZTFLK-UQNJIDJISA-N 435.300 0.913 50 40 ICGB biogenic CO[C@H]1O[C@@H](CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4721266 WKINNAVZJINYDX-CLPYTZEMSA-N 430.191 0.588 50 40 ICGB C[C@@H](/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1)c1ccccc1 20290437 CICJUZZQAPEGNM-OFJBCHTGSA-N 438.496 0.499 50 40 ICGB O=C(NCc1ccncc1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408876785 NTVXEXGJTYAFAS-WGARJPEWSA-N 448.439 0.696 50 40 ICGB N#CCCN(NC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21 8781410 MCISVARBGKLGEV-UHFFFAOYSA-N 437.437 0.679 50 40 ICGB O=C(Cn1nnc2ccccc21)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12946173 VPHWXOIQKXXKSR-UHFFFAOYSA-N 428.474 0.677 50 40 ICGB COc1ccccc1/C=N/NC(=O)Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1 408729025 AFVZASMNSKFSJA-QGMBQPNBSA-N 429.418 0.693 50 40 ICGB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NN)C(C)C)C(C)C 15135155 ACZWJQMGBBLMCL-ILXRZTDVSA-N 429.562 0.807 50 40 ICGB N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12 20720988 ZYQNZEPDNKHXQD-HSZRJFAPSA-N 427.420 0.781 50 40 ICGB CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\NC(=S)NNC=O)C1=O 408534675 WIXWEQLIPHGOCJ-UXBLZVDNSA-N 440.279 0.603 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1ccccc1C(=O)O 2242836 IKHUALAYQKUACP-AWQFTUOYSA-N 425.409 0.290 50 40 ICGB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 3088402 MVZWLDQGOWPAPY-KEBDBYFISA-N 433.446 0.448 50 40 ICGB CCOC(=O)N1C(=O)/C(=N\NC(=O)c2nnn(-c3nonc3N)c2C)c2ccccc21 13564246 SXJGDJWZVFGMKW-UNOMPAQXSA-N 425.365 0.178 50 40 ICGB CCOc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCC(=O)N1CCOCC1 409011569 GWMYQYZWNJQASE-HYARGMPZSA-N 434.493 0.105 50 40 ICGB COc1ccc(/C=N/NC(=O)Cc2nnc(NC(=O)c3cc(O)nc(O)n3)s2)cc1 408732335 UQINIYJJNRWUTK-QGMBQPNBSA-N 429.418 0.693 50 40 ICGB COCCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 58873081 IYZUFNBDYAJACQ-DNNAEVNTSA-N 434.493 0.354 50 40 ICGB C[C@@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652273 CBZQXQYNIPYJLW-UKTVDESPSA-N 445.859 0.840 50 40 ICGB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12 9586637 UWWDWDOIXMNCKI-GOSISDBHSA-N 432.440 0.913 50 40 ICGB Cn1cc(Br)cc1C(=O)NNC(=O)CN1C(=O)NC2(CCCCC2)C1=O 8848785 ZTDBMFIVHVDANF-UHFFFAOYSA-N 426.271 0.803 50 40 ICGB O=C(NNC(=O)c1ccccc1-n1cccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9322457 NJFHOCZECJKLLF-AWEZNQCLSA-N 443.485 0.404 50 40 ICGB CCn1c(=O)c2ccccc2n(CC(=O)NNC(=O)c2cc(Br)c[nH]2)c1=O 28717915 DQIHEGVJFPKXMG-UHFFFAOYSA-N 434.250 0.735 50 40 ICGB Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1 9308060 QZVMARHDVSQNTE-FBCYGCLPSA-N 439.465 0.726 50 40 ICGB N#CC1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C(N)=O)[C@@H]1c1ccc(O)cc1 1807003 WDLKEIFOSXUTJR-VHEJECIDSA-N 432.461 0.234 50 40 ICGB CNC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 14253688 VITSETRXUOXNSQ-UHFFFAOYSA-N 441.469 0.326 50 40 ICGB CN(C)N(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1 32768882 PWBJBOQHQFOUNC-DZGCQCFKSA-N 433.527 0.471 50 40 ICGB CCN(CC)c1ccc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(O)c1 35188781 XMMVZMBPBAWKAO-YVNNLAQVSA-N 427.465 0.136 50 40 ICGB COc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 9244755 BFOPITDCZSZDGJ-XLYNVKOHSA-N 432.418 0.084 50 40 ICGB CN(C)N(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 32768877 PWBJBOQHQFOUNC-HIFRSBDPSA-N 433.527 0.471 50 40 ICGB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)c1 408659868 SXXXJXLECUDVGY-KRWDZBQOSA-N 438.440 0.493 50 40 ICGB CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nnn1-c1nonc1N 2187755 VGKPNXCVJIKQGM-UFWORHAWSA-N 444.412 0.452 50 40 ICGB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1 408654078 JJLABQXWTCFWDY-QGZVFWFLSA-N 438.440 0.493 50 40 ICGB COc1ccc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)c(OC)c1 2242837 YVDLZKBFFVWGJF-UFFVCSGVSA-N 441.452 0.609 50 40 ICGB CCOC(=O)C(=N/O)/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1 9031496 GGKDMUBZFWIMND-FKIYCZDSSA-N 427.381 0.399 50 40 ICGB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NNC(=O)[C@H]1COc2ccccc2O1 14801192 JIFOMVXRCNXRKQ-GOSISDBHSA-N 438.440 0.531 50 40 ICGB CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1 20101915 IXXSFWGFYGLYQW-SRZZPIQSSA-N 425.453 0.391 50 40 ICGB COc1ccc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 3409640 QTNOKSCFDGCEOR-UHFFFAOYSA-N 437.449 0.930 50 40 ICGB O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)Cn1nnc(-c2ccccc2)n1 9663732 ISOFGPJFEOONCY-UHFFFAOYSA-N 427.852 0.961 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1 2242875 BCUFFUUPAJOJFK-QGMBQPNBSA-N 430.385 0.484 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2ccccc2)c2ccccc21 1816499 NTEHOBPGRLZECC-DAFNUICNSA-N 438.440 0.612 50 40 ICGB C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2 102644906 HEXQQUDKYGMLJX-JQHOLQAJSA-N 443.468 0.557 50 40 ICGB NNC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 26531216 VHXVOCCECFEHJG-GOSISDBHSA-N 428.489 0.576 50 40 ICGB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)NNC(=O)c1ccc(Br)cc1 408672085 ZICGMQRJOHCCHF-BRIGZHOFSA-N 437.246 0.951 50 40 ICGB Cn1nccc1C(=O)NNC(=S)NC(=O)c1ccccc1I 2207321 BACALLOFSCHRIK-UHFFFAOYSA-N 429.243 0.974 50 40 ICGB C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408652264 CBZQXQYNIPYJLW-BTDZUBADSA-N 445.859 0.840 50 40 ICGB COC(=O)C[C@@H]1SC2=C(C(N)=O)[C@H](c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O 3770454 CYLBRSAXKNHCBQ-DZGCQCFKSA-N 444.469 0.699 50 40 ICGB C=C1C[C@@H](OC(=O)[C@](C)(O)CCl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl 230000387 NUVAJKJDTZTFLK-DMDXUUCGSA-N 435.300 0.913 50 40 ICGB biogenic COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21 100282944 ISUUHYZEJCICFK-NJNXFGOHSA-N 438.440 0.530 50 40 ICGB Cc1c(C(=O)N/N=C/c2cccc(I)c2)nnn1-c1nonc1N 1057858 DXNCKOUIHIUHPV-OMCISZLKSA-N 438.189 0.909 50 40 ICGB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32)NNC(=O)c1ccccc1 408682184 JCYAHVBTMLOWKB-NCPBCQDQSA-N 437.246 0.562 50 40 ICGB C=CCn1c(SCC(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 22133777 OLNUDJXYZGHLKG-GFCCVEGCSA-N 439.519 0.788 50 40 ICGB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Cl)[C@H]4Cl)[C@@H]3C2=O)no1 408682212 KFXCDMCMQKMCES-QJPVEVLHSA-N 430.244 0.930 50 40 ICGB O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)C[C@H]1CCS(=O)(=O)C1 10104782 GVGVBWKZUJNBPC-LLVKDONJSA-N 446.323 0.541 50 40 ICGB O=C(Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1 408732142 SRYZTZAVQZAMBZ-REZTVBANSA-N 444.389 0.593 50 40 ICGB C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408672071 YVMFKQPHGXHJJH-OELWXQPESA-N 445.859 0.840 50 40 ICGB C[C@H](/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1)c1ccccc1 20290440 CICJUZZQAPEGNM-LVCXCXRVSA-N 438.496 0.499 50 40 ICGB CC(=O)N[C@@H](C(=O)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C 17399131 RHZASPLLNKWIGK-SJLPKXTDSA-N 438.550 0.704 50 40 ICGB CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1Cl 8756198 IDBASKOJCGIVOH-ODDCISTRSA-N 445.884 0.679 50 40 ICGB COc1cc(/C=N/NC(=O)Cn2[nH]nnc2=N)c(Br)c(Br)c1O 408974007 UKHMRUUJBUTHAT-CRKCGEKBSA-N 449.063 0.475 50 40 ICGB O=C(CN1CCOCC1)N/N=C/c1cc(I)c(O)c([N+](=O)[O-])c1 408735581 TWQNUBOQYFEFLM-VIZOYTHASA-N 434.190 0.687 50 40 ICGB CCn1nc(C(=O)NNC(=O)c2ccccc2NS(C)(=O)=O)c2ccccc2c1=O 12544736 WXGOBKHZMYBOMR-UHFFFAOYSA-N 429.458 0.863 50 40 ICGB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NNC(=O)COc1ccc(Cl)cc1 9633879 CWWACLUASQWWIA-UHFFFAOYSA-N 445.815 0.706 50 40 ICGB COc1cc(C(=O)NCC(=O)N/N=C2/C(=O)N(C)c3ccccc32)cc(OC)c1OC 100712929 DCQWQUWDBLPEII-HKOYGPOVSA-N 426.429 0.939 50 40 ICGB Cn1c(=O)c2c(nc(NCCNC(=O)CCCl)n2Cc2ccc(F)cc2)n(C)c1=O 57681220 GBSRFPUGELNTOV-UHFFFAOYSA-N 436.875 0.778 50 40 ICGB CCOc1ccc(C(=O)NCC(=O)N/N=C2\C(=O)N(CC(=O)OC)c3ccccc32)cc1 1906483 NTIQRVKUSAKLQT-QQTULTPQSA-N 438.440 0.855 50 40 ICGB CNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@H]1c1ccc(OC)cc1 3770074 NJTUAMQBENHOHS-UKRRQHHQSA-N 428.470 0.951 50 40 ICGB O=C(CCN1CCN(Cc2ccccc2)CC1)NNS(=O)(=O)c1cccc(C(=O)O)c1 22792143 ZQMHIUMFGBHMCP-UHFFFAOYSA-N 446.529 0.902 50 40 ICGB COc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCCC1 409266393 YIVOXFNGCIEAQP-PLVXZXGYSA-N 432.477 0.442 50 40 ICGB CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)N2CCOCC2)CC1 9075725 NSDHGEGVFSYFJJ-OBGWFSINSA-N 436.516 0.911 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2ccncc2)cc1)NC[C@H]1CCCO1 58873970 DASFGLKIVHODSM-KXQYEYADSA-N 439.472 0.522 50 40 ICGB CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1Cl 8756201 IDBASKOJCGIVOH-JEMSNHSXSA-N 445.884 0.679 50 40 ICGB O=C(CNC(=O)c1ccccc1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 14233684 ZSRDOQZFAAHMHK-UHFFFAOYSA-N 430.486 0.662 50 40 ICGB O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NNC(=O)[C@@H]1COc2ccccc2O1 3430452 FSXOPKDKJOOLPU-HNNXBMFYSA-N 440.368 0.568 50 40 ICGB O=C1N=c2ccc(F)cc2=C1NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1 9130169 ZKOJGZVSZFVTCY-UHFFFAOYSA-N 444.469 0.891 50 40 ICGB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1 138591157 RGYQKIQNUOZGCT-INIZCTEOSA-N 439.424 0.831 50 40 ICGB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Cl)[C@@H]2Cl)no1 408682210 KFXCDMCMQKMCES-IDNXRVBGSA-N 430.244 0.930 50 40 ICGB O=c1n(CCBr)c(=O)n(CCBr)c(=O)n1CCBr 6013667 GJAKRSMIGJJOFV-UHFFFAOYSA-N 449.925 0.356 50 40 ICGB COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1 408878176 XLHCUYWEQJVVMH-LVCXCXRVSA-N 448.501 0.864 50 40 ICGB C/C(=N\NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1ccc(O)cc1O 25782181 GKJTYCUYZZDIIN-KEBDBYFISA-N 427.425 0.394 50 40 ICGB N#CC1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C(N)=O)[C@H]1c1ccc(O)cc1 1806999 WDLKEIFOSXUTJR-STKCSNAVSA-N 432.461 0.234 50 40 ICGB CCN(CC)Cc1c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnn1-c1nonc1N 2187775 YKNIWQDSKRJHKQ-DJKKODMXSA-N 428.413 0.746 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1 408663672 QEYKSHVQHMXONU-MWDDYTRKSA-N 433.848 0.675 50 40 ICGB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)NNC(=O)c1ccc(Br)cc1 408672088 ZICGMQRJOHCCHF-ONAWRNRTSA-N 437.246 0.951 50 40 ICGB COc1ccc(C(=O)NCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 9562437 QWXSKSQUDNWYDA-UHFFFAOYSA-N 430.373 0.338 50 40 ICGB O=C(CN1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)N1CCOCC1 408668680 DRKOMDYLZMYMRE-ZNSHCXBVSA-N 438.116 0.767 50 40 ICGB COC(=O)COc1cc(Br)c(/C=N/NC(=O)CN2CCOCC2)cc1OC 19855210 QLBBFPHUYPCXKD-DJKKODMXSA-N 444.282 0.792 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccccc1Cl 408665475 RRJAMFMCSQVOSV-BNBDDXAPSA-N 433.848 0.675 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)NCC(C)C)ccc1OCC(=O)N1CCOCC1 409159014 URTYFNANDAYNLX-YDZHTSKRSA-N 434.493 0.545 50 40 ICGB Cc1cc(I)cc(C)c1OCC(=O)NN=C1C(=O)NC(=O)NC1=O 3035397 VRJMPXLRCXIVLJ-UHFFFAOYSA-N 444.185 0.125 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-] 2520770 REMDRTOXYTVPDE-KEBDBYFISA-N 440.424 0.891 50 40 ICGB COc1cc(C(=O)NCC(=O)N/N=C2\C(=O)N(C)c3ccccc32)cc(OC)c1OC 9183522 DCQWQUWDBLPEII-MOHJPFBDSA-N 426.429 0.939 50 40 ICGB COCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 1822222 ALKRYPVLWJXNLO-OAQYLSRUSA-N 427.413 0.632 50 40 ICGB CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COC)c(O)c1 12411680 SMRDIHJSABTEIZ-AWQFTUOYSA-N 429.441 0.695 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccc(F)cc2)nnn1-c1nonc1N 13804104 JIFMLSLJMVAMQB-KPSZGOFPSA-N 443.428 0.556 50 40 ICGB C/[N+](=C1/S[C@@H]2CS(=O)(=O)[C@@H](Br)[C@]2(C)S1)[C@@H]1CCS(=O)(=O)C1 27988195 CGOPUZUWKMGLGV-PTOPLAADSA-N 435.432 0.929 50 40 ICGB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNC(=O)c1cccnc1 9885572 WYPWDISTZRYRSH-UHFFFAOYSA-N 445.501 0.156 50 40 ICGB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NNc3nnc(C)c(=O)[nH]3)CC2)cc1 11547986 CFSUJFIYIUJWPJ-UHFFFAOYSA-N 434.478 0.220 50 40 ICGB COc1c2c(cc3c1[C@@H](C1=NNNN1c1ccc(C(=O)NN)cc1)N(C)CC3)OCO2 95471435 IDTXKAXBGUPYMZ-INIZCTEOSA-N 425.449 0.399 50 40 ICGB O=C(O)[C@H](CSSC[C@H](NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F 4293547 NJQSWKZMTZNJIP-IMJSIDKUSA-N 432.320 0.631 50 40 ICGB biogenic O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)NNC(=O)c1ccccn1 9851167 XZBGXBYMJQWXPW-UHFFFAOYSA-N 431.880 0.861 50 40 ICGB NC(=O)[C@@H](NNC(=O)CCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 32903028 CONNANAVIDYNED-FQEVSTJZSA-N 446.529 0.488 50 40 ICGB N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)N[C@H]1CCS(=O)(=O)C1 26966658 XDTGMDHPNNQWGP-SSUFTNFISA-N 435.483 0.804 50 40 ICGB C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1 9885315 OQFDAVDRZSOCDW-YPVHTGTFSA-N 431.470 0.953 50 40 ICGB Cc1c(C(=O)N/N=C/c2ccc(OC(=O)N3CCOCC3)cc2)nnn1-c1nonc1N 27531029 KTDCAYNXNHQXIG-KEBDBYFISA-N 441.408 0.136 50 40 ICGB C=C1C[C@@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl 70673673 NUVAJKJDTZTFLK-FJUJGYJYSA-N 435.300 0.913 50 40 ICGB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)NNC(=O)c1ccccc1 408671658 SYLZOJYOLUXYHA-AWEZNQCLSA-N 426.385 0.952 50 40 ICGB C=C1C[C@@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@@]2(O)CCl 70673661 NUVAJKJDTZTFLK-PONXTBGVSA-N 435.300 0.913 50 40 ICGB O=C(NCc1ccccn1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 408880133 DMZREOBNDVQZRP-WGARJPEWSA-N 448.439 0.696 50 40 ICGB Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9664350 SUUHAHPJEOOFBA-UHFFFAOYSA-N 439.515 0.639 50 40 ICGB COC(=O)COc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OC 60118130 YTMGOSWBEYXNAW-OCKHKDLRSA-N 444.282 0.792 50 40 ICGB Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\NC(=S)NNC=O)C2=O)c1C 408536671 XFRCSWGGTGUQDL-WEVVVXLNSA-N 440.279 0.658 50 40 ICGB COCCNS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(OC)cc(OC)c2)cc1 13011837 CYAWPPLAAACZTM-UHFFFAOYSA-N 437.474 0.703 50 40 ICGB CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1F 3764631 LXUHAESPOMPBDM-JEMSNHSXSA-N 429.429 0.164 50 40 ICGB O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3200616 SEJNRUOTIXKQLQ-FYJGNVAPSA-N 447.469 0.935 50 40 ICGB C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)CS2 13062499 LJFQVGUSPSCVNP-ACJLOTCBSA-N 441.893 0.863 50 40 ICGB Cc1ccc(NC(=O)CN2CCN(CC(=O)NNC(=O)Cc3nc(C)cs3)CC2)cc1 23376767 OPPALDLMAYJBIA-UHFFFAOYSA-N 444.561 0.706 50 40 ICGB O=C(NNC(=S)NC[C@H]1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9631184 UBRZLIZPTTXGKF-GFCCVEGCSA-N 446.526 0.135 50 40 ICGB C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652276 CBZQXQYNIPYJLW-XJSUSFSXSA-N 445.859 0.840 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)Nc1ccc(OC)cc1 409171436 BITMJJUHHXVGSV-YDZHTSKRSA-N 428.445 0.925 50 40 ICGB COc1ccc(/C=C/C(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)cc1 2286293 CRCXSRIQYDQYSZ-OIYMPJCHSA-N 435.440 0.177 50 40 ICGB COC(=O)CC1=C(C(=O)OC)[C@H](c2ccc(OCC(N)=O)c(OC)c2)C(C#N)=C(N)O1 1833926 XIHKSBCIVSJSFG-QGZVFWFLSA-N 431.401 0.357 50 40 ICGB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN/C(C)=C1\C(=O)NC(=O)SC1=O 101406587 WSDCSDBTWGWLRE-UWZYDCLUSA-N 429.458 0.620 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)c2ccc(C)s2)cc1 9509248 VKPWSRZSZAMPCF-UHFFFAOYSA-N 438.531 0.563 50 40 ICGB C/C=C/C=C/C(=O)NNC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O 32904351 MYVHYFIQJYEOSB-PPRDQHCASA-N 436.472 0.708 50 40 ICGB O=C1N=c2ccccc2=C1NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 104031189 AGGKIPJITIKEQS-FQEVSTJZSA-N 428.448 0.322 50 40 ICGB COc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)c1 28213314 NVUZRRJTECWTMS-SRZZPIQSSA-N 434.474 0.476 50 40 ICGB Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(=O)NNC(=O)c2ccccc2)o1 35597129 VBYSWEQUHXQDPA-UHFFFAOYSA-N 430.446 0.093 50 40 ICGB COCCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)NCc1ccccc1 409166968 GTIDQWAISQBLSX-MFKUBSTISA-N 426.473 0.985 50 40 ICGB CCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 409173539 JOLIXBBLWDRCJU-OEAKJJBVSA-N 434.493 0.689 50 40 ICGB O=C(CN1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)N1CCOCC1 408668678 DRKOMDYLZMYMRE-VLEAKVRGSA-N 438.116 0.767 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccccc1Cl 408665479 RRJAMFMCSQVOSV-NXKWAJLKSA-N 433.848 0.675 50 40 ICGB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NN/C(C)=C1\C(=O)NC(=O)SC1=O 101406589 WSDCSDBTWGWLRE-AHSSXEFNSA-N 429.458 0.620 50 40 ICGB COc1cc(/C=N\NC(=O)COCC(=O)N/N=C\c2ccc(O)cc2OC)ccc1O 104222216 JAHSUVLHIPCKOF-KGIZCEIGSA-N 430.417 0.732 50 40 ICGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)CN1CCCc2ccccc21 9913533 FKVIZYMACRESNX-UHFFFAOYSA-N 441.513 0.715 50 40 ICGB O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NNC(=O)c1cccs1 12568969 CJSSPLKQVMJKAK-UHFFFAOYSA-N 446.397 0.647 50 40 ICGB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccccc1 3488900 BBHQBEWZEFDHLC-SFHVURJKSA-N 433.486 0.994 50 40 ICGB COCc1c(C(=O)NN=C2CCN(Cc3ccccc3)CC2)nnn1-c1nonc1N 55184926 FANDGFJLIYESBN-UHFFFAOYSA-N 425.453 0.761 50 40 ICGB COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2ccc(C)cc2)c2ccccc21 2277830 WQKKWADOLYCBRT-DAFNUICNSA-N 438.440 0.530 50 40 ICGB CCc1sc(C(=O)NNC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)cc1C 32929458 CDEMIAWAPBGIIZ-UHFFFAOYSA-N 442.549 0.879 50 40 ICGB O=C(NNC(=O)c1ccccc1-n1cccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 9322451 NJFHOCZECJKLLF-CQSZACIVSA-N 443.485 0.404 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O 2242822 KTLWOBXLDNRLRS-UFWORHAWSA-N 442.396 0.206 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNC(=O)c2ccccc2)cc1 13130828 DNTROYZAFVZFNG-UHFFFAOYSA-N 432.502 0.583 50 40 ICGB NC(=O)[C@H](NNC(=O)CCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 32903029 CONNANAVIDYNED-HXUWFJFHSA-N 446.529 0.488 50 40 ICGB CC(C)NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1 14239828 BKILUFGONLNIPV-UHFFFAOYSA-N 429.458 0.685 50 40 ICGB C/[N+](=C1/S[C@@H]2CS(=O)(=O)[C@H](Br)[C@]2(C)S1)[C@@H]1CCS(=O)(=O)C1 27988207 CGOPUZUWKMGLGV-RMDQPSHQSA-N 435.432 0.929 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NCc2ccccn2)cc1)NC[C@H]1CCCO1 58873904 VISMFLCOXGLPRF-MTYDYXEWSA-N 439.472 0.522 50 40 ICGB COC(=O)C1=c2s/c(=C/c3ccc(O)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)cc1 4472683 GAYFTKXWWUFPOM-WAFWZSCLSA-N 447.472 0.922 50 40 ICGB Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1cccc2ccccc12 25783310 MHPCRCBIEUBIPJ-FSJBWODESA-N 447.459 0.982 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NNC(=O)c1ccccc1Cl 408661104 ODHGPVWMZYGDQB-BHWMQLMCSA-N 431.832 0.451 50 40 ICGB O=C(NNC(=S)NC[C@@H]1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9631183 UBRZLIZPTTXGKF-LBPRGKRZSA-N 446.526 0.135 50 40 ICGB O=C(CNc1nc2ccccc2s1)NNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 13001491 KTTFKCYCTGBFJF-UHFFFAOYSA-N 432.487 0.353 50 40 ICGB CCOC(=O)c1ccc(N2C(=O)C[C@@H](NNC(=O)C3CCN(C(C)=O)CC3)C2=O)cc1 100188971 UFPQFPAVRVKGLW-QGZVFWFLSA-N 430.461 0.375 50 40 ICGB C[C@H](C(=O)OOC(=O)[C@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(Cc2ccccc2)c1 1569985955 CWCCSBZGVIFWAV-QDOXYTLXSA-N 430.453 0.846 50 40 ICGB Cc1cc([N+](=O)[O-])nn1CCC(=O)NN[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 2794606 LCWDEYCYEMIWEF-CYBMUJFWSA-N 430.377 0.141 50 40 ICGB COCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(=O)NCc2ccccc2)cc1 58873033 GEPNOOMIFZUQRF-MYYYXRDXSA-N 426.473 0.985 50 40 ICGB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12 9586633 UWWDWDOIXMNCKI-SFHVURJKSA-N 432.440 0.913 50 40 ICGB O=C(NNC(=O)c1ccc(=O)[nH]n1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 13141165 PWHCBFJUQWBNQY-UHFFFAOYSA-N 427.442 0.323 50 40 ICGB COc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1O 6906025 MRZGFCVEOHWJRT-NZWFQIHVSA-N 447.229 0.751 50 40 ICGB COc1ccc(N(CC(=O)N/N=C2/C(=O)N(C)c3ccccc32)S(C)(=O)=O)c(OC)c1 409343638 FIGOFLMFCLDRBN-ZBJSNUHESA-N 446.485 0.967 50 40 ICGB C#CCN=c1nc(N(C)CCCCc2ccccc2)[nH]c(=NCCNC(=O)CCl)[nH]1 1857523944 QBGDVCZDAPRIMJ-UHFFFAOYSA-N 429.956 0.987 50 40 ICGB Cc1ccc(CN2C[C@H](C(=O)NNC(=O)Cn3nnc(-c4ccccc4)n3)CC2=O)cc1 9913466 FNTXCYNISYCYPF-GOSISDBHSA-N 433.472 0.845 50 40 ICGB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)NNC(=O)c1ccco1 9960092 TZLSOGSHPNRTNH-UHFFFAOYSA-N 426.476 0.249 50 40 ICGB CN(C)Cc1c(C(=O)N/N=C/c2cccc(Br)c2)nnn1-c1nonc1N 2361729 YBLJBTZCHMARCE-CNHKJKLMSA-N 434.258 0.821 50 40 ICGB O=C(CCCC(=O)OCC(=O)NNC(=O)c1ccccc1)NNC(=O)c1ccccc1 408646953 RNBOVZLBLMFWPT-UHFFFAOYSA-N 426.429 0.622 50 40 ICGB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NNC(=O)c1ccc2c(c1)OCO2 14290161 XECDQSRKFNDANU-UHFFFAOYSA-N 429.433 0.037 50 40 ICGB C[C@@H](C(=O)OOC(=O)[C@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(Cc2ccccc2)c1 1569985953 CWCCSBZGVIFWAV-FBXKQXGZSA-N 430.453 0.846 50 40 ICGB Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 12971871 IKYIZJXDRKVSCL-UHFFFAOYSA-N 435.506 0.290 50 40 ICGB Cc1c(C(=O)N/N=C/c2cccc(OC(=O)N3CCOCC3)c2)nnn1-c1nonc1N 27531027 GFWSLBLKCFXVRJ-KEBDBYFISA-N 441.408 0.136 50 40 ICGB C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1 9885316 OQFDAVDRZSOCDW-NCJWYGOHSA-N 431.470 0.953 50 40 ICGB O=C1N=c2ccccc2=C1NNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 104031192 AGGKIPJITIKEQS-HXUWFJFHSA-N 428.448 0.322 50 40 ICGB C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672073 YVMFKQPHGXHJJH-YKSRAPIUSA-N 445.859 0.840 50 40 ICGB O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1 8396581 JRJOEGZZOWPWDI-UHFFFAOYSA-N 442.472 1.000 50 40 ICGB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3[C@@H]2C[C@H]1[C@H]3Br)NNC(=O)c1ccccc1 408682183 JCYAHVBTMLOWKB-DKJTXKKOSA-N 437.246 0.562 50 40 ICGB COCCCNC(=O)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1 408779996 PKGPBTLILCSMAX-MTJSOVHGSA-N 436.490 0.669 50 40 ICGB O=C(NNS(=O)(=O)c1cn[nH]c1)c1cccc(S(=O)(=O)NCc2cccs2)c1 72311778 RZUHURPJCOOVCB-UHFFFAOYSA-N 441.516 0.573 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSC1=NCCS1 8768263 VXBWBKHYKCVLCD-FBCYGCLPSA-N 430.479 0.727 50 40 ICGB CCOc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1 16691611 LWJSTVVKUQNCOP-WSDLNYQXSA-N 448.501 0.866 50 40 ICGB COCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 1822221 ALKRYPVLWJXNLO-NRFANRHFSA-N 427.413 0.632 50 40 ICGB CN(CC(=O)OCC(=O)NNC(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 3299481 HCUNMYTZJNLGPH-UHFFFAOYSA-N 439.877 0.965 50 40 ICGB Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccccc1C(=O)O 2242877 PROQUYCNPVTJRB-UFFVCSGVSA-N 439.436 0.681 50 40 ICGB COc1c2c(cc3c1[C@H](C1=NNNN1c1ccc(C(=O)NN)cc1)N(C)CC3)OCO2 95471434 IDTXKAXBGUPYMZ-MRXNPFEDSA-N 425.449 0.399 50 40 ICGB CN(C)c1ccc(/C=N/NC(=O)Cc2nnc(NC(=O)c3cc(O)nc(O)n3)s2)cc1 408729529 CEMPUQQORIAIPJ-DJKKODMXSA-N 442.461 0.750 50 40 ICGB COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C 2396214 QXIMGQPONIMCOB-DNTJNYDQSA-N 445.440 0.084 50 40 ICGB CCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)S(C)(=O)=O 28213363 ZJNAVBWPJUWQFW-WSDLNYQXSA-N 448.501 0.866 50 40 ICGB NC(=O)c1ccccc1NCc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1nonc1N 2454403 PHKPLRJJXOTNDH-YSURURNPSA-N 446.431 0.707 50 40 ICGB CSCC[C@@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12 9317259 GMPNVHNSHBVYSG-CYBMUJFWSA-N 429.458 0.829 50 40 ICGB Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1cccc(Cl)c1 25782049 OCPVODFWRPLPPA-AWQFTUOYSA-N 431.844 0.482 50 40 ICGB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NNC(=O)[C@@H]1COc2ccccc2O1 14801190 JIFOMVXRCNXRKQ-SFHVURJKSA-N 438.440 0.531 50 40 ICGB CCOC(=O)N1C(=O)/C(=N/NC(=O)c2nnn(-c3nonc3N)c2C)c2ccccc21 100841921 SXJGDJWZVFGMKW-XDHOZWIPSA-N 425.365 0.178 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N 1869266 CNYWYFCMISBQTR-NGYBGAFCSA-N 441.437 0.123 50 40 ICGB O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1ccccc1 9787159 WDFNEJCPLQFKIT-UHFFFAOYSA-N 444.469 0.510 50 40 ICGB CN(C)Cc1c(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nnn1-c1nonc1N 2195482 OSCLKYPRSHZRMG-NGYBGAFCSA-N 434.804 0.620 50 40 ICGB CNC(=O)C1=C2S[C@@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1 3770077 NJTUAMQBENHOHS-ZFWWWQNUSA-N 428.470 0.951 50 40 ICGB CCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(OCC(N)=O)c(OC)c1)C(C#N)=C(N)O2 8441945 MNOSOFXMAXLYCP-KRWDZBQOSA-N 427.417 0.606 50 40 ICGB COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)COc2ccccc2C)c2ccccc21 1831520 AIUVIYGAGIALOV-DAFNUICNSA-N 438.440 0.530 50 40 ICGB O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 8771807 PYYMOVANIVRSFS-UHFFFAOYSA-N 436.534 0.929 50 40 ICGB CCCc1c(C(=O)N/N=C/c2c(OC)cc(OC)cc2OC)nnn1-c1nonc1N 2445961 JVKUBPYBWWFPSE-AWQFTUOYSA-N 430.425 0.975 50 40 ICGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)[C@@H]1COc2ccccc2O1 9509251 DKYPQWLNYXVUFX-HNNXBMFYSA-N 430.442 0.103 50 40 ICGB Cn1c(=O)oc2cc(S(=O)(=O)NNC(=O)c3csc(N4CCOCC4)n3)ccc21 22903298 TUNXMYSKLYZKKX-UHFFFAOYSA-N 439.475 0.048 50 40 ICGB C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1 9885314 OQFDAVDRZSOCDW-PUZIQEPWSA-N 431.470 0.953 50 40 ICGB O=C(Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1)N/N=C/c1ccc(O)cc1O 408731497 MZOHLVDUDFSLBL-UBKPWBPPSA-N 431.390 0.096 50 40 ICGB O=C(CCn1ccc([N+](=O)[O-])n1)NNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1 2739514 LACHMMSEWCEVTO-UHFFFAOYSA-N 445.190 0.286 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H](C)NC(=O)Nc2ccccc2)cc1 40161070 QHLSWWFSBFACOB-OAHLLOKOSA-N 447.517 0.973 50 40 ICGB COC(=O)C1=CC(=O)N2C(N)=C(C#N)[C@H](c3ccc(OC)cc3OC)C(C(N)=O)=C2S1 3771913 WGAGSVJZJILJRL-HNNXBMFYSA-N 442.453 0.824 50 40 ICGB Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1CN1CCCCC1 9057165 JEHPZWIMYJTWTF-KEBDBYFISA-N 440.424 0.891 50 40 ICGB CN1C(=O)/C(=N\NC(=O)CCC(=O)N/N=C2\C(=O)N(C)c3ccccc32)c2ccccc21 2252368 SVDOAKUHPMMVIW-DQIQZUARSA-N 432.440 0.760 50 40 ICGB N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 8691695 ZKQTVQCPZYYYHG-STTHAQSSSA-N 441.513 0.895 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1 408663669 QEYKSHVQHMXONU-IYVPYFHTSA-N 433.848 0.675 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl 408665472 RRJAMFMCSQVOSV-BHWMQLMCSA-N 433.848 0.675 50 40 ICGB CNC(=O)C1=C2S[C@@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@H]1c1ccc(OC)cc1 3770076 NJTUAMQBENHOHS-DZGCQCFKSA-N 428.470 0.951 50 40 ICGB COc1ccc(C(=O)NNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1 9316889 BTFVCNFSFZAGET-UHFFFAOYSA-N 425.488 0.852 50 40 ICGB O=C(NNC1=NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 17096402 MXRAGPUSJSMUHL-NSHDSACASA-N 429.414 0.718 50 40 ICGB COCCNC(=O)/C(C#N)=C/c1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O 9346447 JRDMIVZPMIXWQZ-FOWTUZBSSA-N 438.488 0.374 50 40 ICGB O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cn1cnc2ccccc2c1=O 9493971 HVNADYQDHAYYBY-UHFFFAOYSA-N 434.500 0.756 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N 9478278 OPGDMVUMIHLOOE-KPSZGOFPSA-N 443.428 0.556 50 40 ICGB COc1ccc(CCNC(=O)CC(=O)N/N=C\c2ccc(OCC(N)=O)cc2)cc1OC 33929315 CPYFCOSKRCTSIW-MXAYSNPKSA-N 442.472 0.767 50 40 ICGB CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1 20065074 YJTCCFMESXZZHG-SSDVNMTOSA-N 439.480 0.952 50 40 ICGB COc1ccc(/C=C/C(=O)OCC(=O)/C(C#N)=C(\C)N)cc1S(=O)(=O)N1CCOCC1 9562852 GUSVKGLXOWUOFT-NYOCTHIRSA-N 449.485 0.598 50 40 ICGB CO[C@@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 37245711 WKINNAVZJINYDX-SYLRKERUSA-N 430.191 0.588 50 40 ICGB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)NN)C(C)C)C(C)C 257173013 ACZWJQMGBBLMCL-SOUVJXGZSA-N 429.562 0.807 50 40 ICGB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccccc1 408665336 RKRAZQQBOJYPDM-AWEZNQCLSA-N 426.385 0.952 50 40 ICGB CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21 1241609 CQFOTABEVWYQTJ-PLRJNAJWSA-N 426.404 0.986 50 40 ICGB CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408650980 AKUXRXPMKXAEHF-PLOWYNNNSA-N 439.468 0.823 50 40 ICGB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)N3CCCC3)o2)cc1 408881862 KSVDDPHAFFPRJQ-QRVIBDJDSA-N 425.445 0.915 50 40 ICGB COc1ccc(/C=C/C(=O)NNC(=O)c2ccccn2)cc1S(=O)(=O)N1CCOCC1 13097008 BUQSDWCNHPDFFI-SOFGYWHQSA-N 446.485 0.586 50 40 ICGB COCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1 13402821 POBJRUIBJBJSIU-MSXFZWOLSA-N 443.460 0.364 50 40 ICGB CCCc1c(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)nnn1-c1nonc1N 13805469 JTARKJSQEGCRRW-AWQFTUOYSA-N 430.425 0.975 50 40 ICGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=S)NCCc1ccccc1 15873674 UVSAHTPTLAPUIK-UHFFFAOYSA-N 431.543 0.853 50 40 ICGB COCCNC(=O)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1 408779379 DLLOENVFJNEBEB-JMIUGGIZSA-N 442.881 0.624 50 40 ICGB O=C1NC(=O)C(=NNC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)C(=O)N1 25940432 CXWITBOHHUROOX-JYRVWZFOSA-N 449.379 0.024 50 40 ICGB COCCNC(=O)C(=O)N/N=C/c1cccc(OC)c1OCC(=O)NCc1ccccc1 408608911 QITMSSFKWDKBMW-AFUMVMLFSA-N 442.472 0.603 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CSc2nc(C)cc(C)n2)cc1 9390593 DCBKLLGDPMKYAO-UHFFFAOYSA-N 437.547 0.962 50 40 ICGB CC1=C(C(=O)N2CCCCC2)S(=O)(=O)C(NC(=O)C[C@H]2CCS(=O)(=O)C2)=C1C#N 4127040 NZGFXKCORBTGAX-CYBMUJFWSA-N 441.531 0.377 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccsc2)nnn1-c1nonc1N 9307858 IDEJBZCRKWNKLI-AYSLTRBKSA-N 431.467 0.479 50 40 ICGB COc1c2c(cc3c1[C@@H](C1=NNNN1c1cccc(C(=O)NN)c1)N(C)CC3)OCO2 95471437 DVYJWSMVUCVSTP-INIZCTEOSA-N 425.449 0.399 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc1)NC[C@H]1CCCO1 58873856 FNDUBVMDBXORFI-XHOSRDLUSA-N 432.477 0.106 50 40 ICGB C=C1C[C@@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H]1C[C@@H](O)[C@@]2(O)CCl 105369163 NUVAJKJDTZTFLK-UVFDZDMBSA-N 435.300 0.913 50 40 ICGB O=C(COc1ccc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc1)NC[C@@H]1CCCO1 58873843 FNDUBVMDBXORFI-DDGYOPNXSA-N 432.477 0.106 50 40 ICGB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)o2)cc1 408781895 FVISZGAGXDXZKE-QZDMBBGESA-N 448.501 0.812 50 40 ICGB COCCNC(=O)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1 408873630 UBBRWAAKXYEHGV-KSEXSDGBSA-N 449.851 0.401 50 40 ICGB CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCN2CCN(C)CC2)c1 95939656 KIYJIVHGOOSWRH-UHFFFAOYSA-N 425.555 0.116 50 40 ICGB COCCOCCO[Si](CCCN)(OCCOCCOC)OCCOCCOC 195817729 PJURIXUDYDHOMA-UHFFFAOYSA-N 443.610 0.313 50 40 ICGB CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(OC)cc2OC)nnn1-c1nonc1N 2252373 UOKKCADDIYGWSO-UFFVCSGVSA-N 443.468 0.855 50 40 ICGB Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N 2447028 LDLOZXZGRACKSP-FZSIALSZSA-N 431.467 0.479 50 40 ICGB CCCc1c(C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N 2453586 DAMPXTDVWSNTLW-AWQFTUOYSA-N 430.425 0.975 50 40 ICGB CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccoc1)c(=O)n2Cc1ccccc1 10161486 SWROBXBBBNIHME-UHFFFAOYSA-N 436.428 0.482 50 40 ICGB O=C(NNC(=O)N1CCN(c2ccc(O)cc2)CC1)c1csc(N2CCOCC2)n1 40024138 XJYOIEPANOYBBF-UHFFFAOYSA-N 432.506 0.862 50 40 ICGB N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)NCCN1CCOCC1 27017403 DADRUEOSZHYQQD-DTQAZKPQSA-N 430.486 0.949 50 40 ICGB O=C(N/N=C\c1ccccc1S(=O)(=O)O)N/N=C\c1ccccc1S(=O)(=O)O 31924821 AWRLGYDZSVZTCN-CQRYCMKKSA-N 426.432 0.847 50 40 ICGB Cc1ccc(CNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 409269891 ASPQZAYDLFJUOT-MFKUBSTISA-N 438.484 0.999 50 40 ICGB COc1ccc(C(=O)NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 28048127 UOELOEMCMJQDQS-UHFFFAOYSA-N 434.474 0.137 50 40 ICGB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br)NNC(=O)c1ccccc1 408682188 JCYAHVBTMLOWKB-SLQSZJTJSA-N 437.246 0.562 50 40 ICGB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NNC(=O)c1ccc(Cl)cc1 408670281 XABAJUAWOIHOKC-SYWGBEHUSA-N 431.832 0.451 50 40 ICGB C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccccn1 9235756 BBXUYYLBMIEJOC-AWQFTUOYSA-N 440.453 0.202 50 40 ICGB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)[C@H]1COc2ccccc2O1 9509252 DKYPQWLNYXVUFX-OAHLLOKOSA-N 430.442 0.103 50 40 ICGB COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 18284889 HWCUIZGASNGXLQ-LYBHJNIJSA-N 438.396 0.185 50 40 ICGB C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccccc1 9232723 MGUDMRZEQCQVBJ-KEBDBYFISA-N 439.465 0.807 50 40 ICGB CCCOc1ccc(C(=O)NNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1OC 15762031 DGHPZWJNLRXKAM-UHFFFAOYSA-N 434.474 0.743 50 40 ICGB CCCn1nc(C(=O)NNC(=O)[C@H](NS(C)(=O)=O)[C@@H](C)CC)c2ccccc2c1=O 72284144 ARGJGWDJTLXJIN-SWLSCSKDSA-N 437.522 0.531 50 40 ICGB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)cc3O)CC2)cc1 36094421 OYIQJSBBWDOFIO-BKUYFWCQSA-N 432.502 0.863 50 40 ICGB O=C1NC(=O)C(=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)C(=O)N1 3139596 CXWITBOHHUROOX-MDWZMJQESA-N 449.379 0.024 50 40 ICGB CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1O 8873293 RWGVGAZKJSAZEJ-UFFVCSGVSA-N 441.452 0.697 50 40 ICGB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)NNC(=O)c1ccc(Br)cc1 408672086 ZICGMQRJOHCCHF-FJZRYDKGSA-N 437.246 0.951 50 40 ICGB COc1ccc(N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)S(C)(=O)=O)cc1OC 16227482 ALGVLYSCCRTCBR-UHFFFAOYSA-N 432.458 0.942 50 40 ICGB N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(CC(N)=O)c1ccccc12 20720992 ZYQNZEPDNKHXQD-QHCPKHFHSA-N 427.420 0.781 50 40 ICGB CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13134480 HZHSPAJAWPMRAO-WFASDCNBSA-N 425.511 0.315 50 40 ICGB CC1=C(C#N)C(=O)NC(=O)/C1=C\NCCCCCCN/C=C1\C(=O)NC(=O)C(C#N)=C1C 35185266 XMHVEMIBVXCGHB-WHYMJUELSA-N 436.472 0.487 50 40 ICGB CO[C@@H]1O[C@@H](CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 37245708 WKINNAVZJINYDX-ZOLYEBIHSA-N 430.191 0.588 50 40 ICGB CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2[C@H](c2cccnc2)C(C#N)=C1N 20459029 CRDLSCJGHCAPMV-SCFJZMLDSA-N 431.477 0.582 50 40 ICGB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)NNC(=O)Cc1ccccc1 9907309 BZTUVIUEYIEYCH-UHFFFAOYSA-N 428.464 0.881 50 40 ICGB CCOC(=O)C1=c2s/c(=C\c3ccncc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccncc1 6545902 VZUIDNDIPDVKDH-ZFOVBUMHSA-N 431.477 0.691 50 40 ICGB Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2cnc3ccccc3c2=O)cc1 9507295 MKWNRTQCUZUDIM-UHFFFAOYSA-N 443.485 0.173 50 40 ICGB N#CCOc1ccc(/C=N\NC(=O)CN2CCOCC2)cc1I 59246680 RAQXOMPTLIVIOD-ZDLGFXPLSA-N 428.230 0.976 50 40 ICGB CCOc1cc(/C=N/NC(=O)C(=O)NCCOC)cc(I)c1O 59483773 QJSAJGGJWJMIQD-CAOOACKPSA-N 435.218 0.608 50 40 ICGB CCOC(=O)NC1=C(NCCCl)C(=O)C(NC(=O)OCC)=C(NCCCl)C1=O 104171085 AKYKRNVJNFTIHS-UHFFFAOYSA-N 437.280 0.710 50 40 ICGB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1 13145602 JBQYTWYVGCEBTA-LBPRGKRZSA-N 429.458 0.360 50 40 ICGB Cc1ccc(OCC(=O)NNC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2)cc1 100046607 RKIWSPOPVOCLKW-UHFFFAOYSA-N 442.472 0.836 50 40 ICGB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)o2)cc1 408781899 FVISZGAGXDXZKE-SRMCNWIXSA-N 448.501 0.812 50 40 ICGB C[C@@H](C(=O)NNC(=O)[C@H](C)N1C(=O)COc2ccccc21)N1C(=O)COc2ccccc21 9189635 FIAYUQONLWAMTC-KBPBESRZSA-N 438.440 0.762 50 40 ICGB C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2 102644908 HEXQQUDKYGMLJX-HQIQFYROSA-N 443.468 0.557 50 40 ICGB O=C(CCNC(=O)c1ccccc1)N/N=C/C=N/NC(=O)CCNC(=O)c1ccccc1 16476732 ULKPJMALBPNCKC-RYQLWAFASA-N 436.472 0.831 50 40 ICGB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NN)C(C)C)C(C)C 257173012 ACZWJQMGBBLMCL-QLFBSQMISA-N 429.562 0.807 50 40 ICGB