smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)cc1 11913620 BBECCTGUJPGFAS-GUWAZMKPSA-N 438.576 1.753 10 50 IDCA COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCNCC3)CC2)cc1 4688191 IHCYLMGFAKCPNQ-UHFFFAOYSA-N 425.489 1.975 10 50 IDCA COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1 55562723 KTLUVOKXYMDLBN-UHFFFAOYSA-N 426.521 1.345 10 50 IDCA COc1ccc(CN2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)c(O)c1 104403173 WHWZXGXYNLNGMK-LAUBAEHRSA-N 443.548 1.900 10 50 IDCA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C 15721486 KRMMQWXJLDORCJ-OALUTQOASA-N 445.520 1.454 10 50 IDCA C[C@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCN2C(=O)NC(=O)[C@H]2C1 778952720 GBRHWPBYRXARPI-SJKOYZFVSA-N 432.436 1.025 10 50 IDCA COc1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c(O)c1 12244792 WHWZXGXYNLNGMK-UTKZUKDTSA-N 443.548 1.900 10 50 IDCA CCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S 19707549 FDGSNYJYQYNDQG-SQFISAMPSA-N 445.570 1.030 10 50 IDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(NCCO)nc12 2992775 SZZGBCKPIGJCOQ-RAXLEYEMSA-N 448.526 1.473 10 50 IDCA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)n1 6793405 CYKBYCGHMQIMRG-UHFFFAOYSA-N 444.473 1.240 10 50 IDCA [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 86032286 ZWFOOMQCYIGZBE-BFYDXBDKSA-N 444.558 1.189 10 50 IDCA COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCC(C)C)CC2)cc1 631616 LJNFEFPTQSGKNJ-UHFFFAOYSA-N 426.521 1.805 10 50 IDCA COc1ccc(CN2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)c(O)c1 19742133 ATCQAAXMNZZABM-UHFFFAOYSA-N 437.500 1.989 10 50 IDCA COc1ccc(N2CCN([C@H](C)C(=O)N[C@@H]3CCN([C@@H](C(=O)O)C(C)C)C3=O)CC2)cc1 1875262387 FDAMDHFHXGOAJA-NSISKUIASA-N 446.548 1.032 10 50 IDCA COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)CC2)cc1 13483735 DWCLJCIOXKWHCJ-UHFFFAOYSA-N 432.546 1.657 10 50 IDCA COc1ccc(CCN2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1OC 16213819 YJZRZYBHOHDAPO-ZSOIEALJSA-N 428.470 1.920 10 50 IDCA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)cc1 2784850 RKVVLJFIEWUYMZ-UHFFFAOYSA-N 429.410 1.162 10 50 IDCA Cn1nccc1[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)c1c(O)nc2ccccn2c1=O 218383263 MXFSRPDSTJTIFN-OAHLLOKOSA-N 449.467 1.426 10 50 IDCA CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 2356655 YIGSEKVGJRAQBF-PTNGSMBKSA-N 429.571 1.976 10 50 IDCA COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1 169712860 GUCGBFPPJOURLV-MSQSPTIYSA-N 426.425 1.703 10 50 IDCA COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 263586021 PATKAQPENDZIPE-INIZCTEOSA-N 427.457 1.945 10 50 IDCA biogenic COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc([N+](=O)[O-])c1O 35338661 MXFXQFORNRTZEJ-AUWJEWJLSA-N 432.414 1.763 10 50 IDCA O=C(O)CCn1cc(/C=C2/C(=O)NC(=S)N=C2O)c(-c2cc3ccccc3oc2=O)n1 20138087 LJKVWAWDRLURJW-UHFFFAOYSA-N 438.421 1.886 10 50 IDCA COC(=O)c1c(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)sc(C(N)=O)c1C 19644807 BRJAXEUJPWDOOA-UHFFFAOYSA-N 446.529 1.711 10 50 IDCA COc1ccc(N2CCN([C@H](C)C(=O)N[C@H]3CCN([C@H](C(=O)O)C(C)C)C3=O)CC2)cc1 1875262388 FDAMDHFHXGOAJA-UXPWSPDFSA-N 446.548 1.032 10 50 IDCA CN1C(=O)/C(=C\Nc2ccc(N3CCOCC3)c(Br)c2)C(=O)NC1=S 16267262 GLLFCWLOTTXDCR-LUAWRHEFSA-N 425.308 1.455 10 50 IDCA O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1 2293361 DRUHQMYZWGLOLY-XTCQQWIJSA-N 432.527 1.479 10 50 IDCA O=C(O)CN1C(=O)/C(=C2\Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S 2072492 WIJGQRQJXZNHFY-WYMLVPIESA-N 446.553 1.991 10 50 IDCA COCCCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 2321804 RSPCRCOLQROQSF-KAMYIIQDSA-N 434.543 1.645 10 50 IDCA O=C(O)CN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S 32633773 WIJGQRQJXZNHFY-OWBHPGMISA-N 446.553 1.991 10 50 IDCA COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1 824567 OELKXGLGJOJRFG-UHFFFAOYSA-N 446.511 1.807 10 50 IDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(NCCO)nc12 13427244 FEWHBQVADVMZJK-XFXZXTDPSA-N 434.499 1.083 10 50 IDCA O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1 1825085 DRUHQMYZWGLOLY-GVIGZQTCSA-N 432.527 1.479 10 50 IDCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(I)c1OCC(=O)O 13802110 AYBKOEILJPRIMB-UHFFFAOYSA-N 446.153 1.353 10 50 IDCA COc1cc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc(OC)c1OC 15856588 DFBKJIXRBCUKKY-XGICHPGQSA-N 430.442 1.891 10 50 IDCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NCCN1CCN(C(=O)C(C)C)CC1 13544755 ZZOXWVDGPPNSFZ-RGEXLXHISA-N 428.493 1.591 10 50 IDCA COc1ccc(CN2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c(O)c1 12244793 WHWZXGXYNLNGMK-DYESRHJHSA-N 443.548 1.900 10 50 IDCA COCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 33362554 LPJMKMDXUBSEHT-WYMLVPIESA-N 432.527 1.379 10 50 IDCA COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 8450914 JNDGNIHOMOIEAA-DMVFFGLYSA-N 437.525 1.208 10 50 IDCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2949354 SIHSDFVHCHRXLK-UHFFFAOYSA-N 430.438 1.911 10 50 IDCA COc1ccc(/C=C2/SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1OC 22034092 QKULZTQRYPJEHZ-LFIBNONCSA-N 436.559 1.184 10 50 IDCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1O 1176600 WKHRYSQOWTZTSN-UHFFFAOYSA-N 432.239 1.604 10 50 IDCA CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(I)c1 2082945816 XSVRLXNJNSMFEA-CYBMUJFWSA-N 445.282 1.992 10 50 IDCA O=C1/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1 2301378 OBJDIMNXAGQZBT-WZMONFQBSA-N 446.554 1.869 10 50 IDCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1NC(C)=O 65362164 UVNSTNZOUJXADZ-UHFFFAOYSA-N 432.546 1.884 10 50 IDCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)NCCc1ccccc1 1135471 IDUZTBLOPWHMPN-UHFFFAOYSA-N 439.493 1.347 10 50 IDCA COc1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)N(Cc4ccco4)C3=O)CC2)cc1 206247541 TZYYWKKJRYPZQV-LJQANCHMSA-N 426.473 1.838 10 50 IDCA CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 1250505 UZMMQWBFDUQTPU-QINSGFPZSA-N 429.571 1.976 10 50 IDCA CCCCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 1827791 WGBONPIMCKKZIM-UHFFFAOYSA-N 426.521 1.949 10 50 IDCA COC(=O)C[C@H](c1cnn(C)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 263586022 PATKAQPENDZIPE-MRXNPFEDSA-N 427.457 1.945 10 50 IDCA biogenic COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414056 MNMDQDCSTHGIKC-INIZCTEOSA-N 427.457 1.945 10 50 IDCA Oc1c(I)cc(I)cc1CNn1cnnc1 12428283 VZBGGIMNAJICPY-UHFFFAOYSA-N 441.998 1.937 10 50 IDCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NCCc1ccc(S(N)(=O)=O)cc1 100149191 IGDPDNLKTSMNES-PDGQHHTCSA-N 429.458 1.681 10 50 IDCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O 100731522 FSWYWBTYCIONRZ-VGVSSDJJSA-N 432.392 1.963 10 50 IDCA COc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(C)(=O)=O)CC2)cc1 687721 WHNOPTVXMKWZCM-UHFFFAOYSA-N 431.558 1.848 10 50 IDCA COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3)S(C)(=O)=O)CC2)cc1 916330 UGGCDTJNLOFQQW-UHFFFAOYSA-N 433.530 1.819 10 50 IDCA COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C(=O)NC2=S)cc1 2899978 MZEGRCMHVMPCJT-OQLLNIDSSA-N 442.449 1.999 10 50 IDCA CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1O 2922680 OBSFFSYNSHLUNC-UHFFFAOYSA-N 430.198 1.829 10 50 IDCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O 1824623 WZDPIONJRAHLFM-OWBHPGMISA-N 434.543 1.991 10 50 IDCA CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C(=O)NC1=S 1133894 FFHJCADJDXNQOR-ZXMBATIKSA-N 440.525 1.583 10 50 IDCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 8781235 FWIQLVJOLOCQHT-ZHZULCJRSA-N 426.498 1.977 10 50 IDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCCN3CCOCC3)nc12 8858217 ONAUFGLPOQATCX-QINSGFPZSA-N 445.570 1.578 10 50 IDCA O=C1/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1 2301376 OBJDIMNXAGQZBT-LKKYZFDUSA-N 446.554 1.869 10 50 IDCA COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O 1814111 XASBUXGWWQEAEL-KAMYIIQDSA-N 434.543 1.909 10 50 IDCA COc1ccc(/C=C2/SC(=S)N(C=C3C(=O)NC(=S)NC3=O)C2=O)cc1OC 17223369 QSNKVZUEYQKRJJ-WUXMJOGZSA-N 435.508 1.320 10 50 IDCA CCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccccc23)C(=O)NC1=S 2832466 KDHHOBARERLCEC-LFIBNONCSA-N 428.514 1.441 10 50 IDCA COCCCN1C(=O)/C(=C/c2c(NCCOC)nc3ccccn3c2=O)SC1=S 2323596 CCCVIMYCARKDBM-OWBHPGMISA-N 434.543 1.991 10 50 IDCA COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 9285612 VHWTZWJQJZIDCI-UHFFFAOYSA-N 445.541 1.679 10 50 IDCA COCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 2354775 HLQHQGNBJZXNAS-NTCAYCPXSA-N 446.554 1.687 10 50 IDCA CN(C)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1F 2325886640 DBDLWBWYTOJEJM-LJQANCHMSA-N 438.459 1.583 10 50 IDCA COCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S 2289257 YLBASFVEVSCFHT-SQFISAMPSA-N 445.570 1.294 10 50 IDCA CCOc1cccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1O 19744958 HMCNSWQLKSTIGA-SFHVURJKSA-N 437.566 1.687 10 50 IDCA CS(=O)(=O)c1nnc(-c2ccc(OCCOCCOCCOCCN=[N+]=[N-])cc2)o1 95910949 UPMDUJBOYVOHRH-UHFFFAOYSA-N 441.466 1.879 10 50 IDCA COc1ccc(N2CCN(C(=O)Cn3c(-c4cnccn4)nc(C)c(C)c3=O)CC2)cc1 169752724 ZBNXQICYLPYIAA-UHFFFAOYSA-N 434.500 1.675 10 50 IDCA Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 2248247 AXZVLGVFVNRZQO-UHFFFAOYSA-N 425.397 1.924 10 50 IDCA CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCN(C)CC4)cc3)ccc21 67612647 PGSWAMCVYBOMSQ-UHFFFAOYSA-N 428.558 1.826 10 50 IDCA COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 2783018 SDZZOIWVBRBSBN-UHFFFAOYSA-N 432.410 1.221 10 50 IDCA Cc1cccc2nc(CNC(=O)C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)cc3)cn12 2325711827 NVEZGGOJNADWAO-SFHVURJKSA-N 434.544 1.888 10 50 IDCA Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)[nH]c(=O)n(-c4ccc(C)cc4)c3=O)C2=O)cc1 1857525216 WRRYSFFNHXZGIJ-UHFFFAOYSA-N 446.419 1.515 10 50 IDCA COC(=O)c1c(NC(=O)C[C@H]2SC[C@@H](C(=O)OC)NC2=O)sc2c1CCCC2 1770544 ZQVJVCHBKJBYEM-CMPLNLGQSA-N 426.516 1.515 10 50 IDCA CN1CCN(c2ccc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)cc2)CC1 71375689 SUKFQHYMWCLATO-UHFFFAOYSA-N 446.573 1.529 10 50 IDCA COC(=O)c1c(NC(=O)C[C@H]2SC[C@H](C(=O)OC)NC2=O)sc2c1CCCC2 1770541 ZQVJVCHBKJBYEM-ZYHUDNBSSA-N 426.516 1.515 10 50 IDCA COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1OC 709727 BKEICYGFFJUIJC-UWVJOHFNSA-N 425.466 1.539 10 50 IDCA COC(=O)c1ccc(F)c(S(=O)(=O)NCc2ccc(N3CCN(C(C)=O)CC3)cc2)c1 170604542 LQGITEPKDDSBGG-UHFFFAOYSA-N 449.504 1.759 10 50 IDCA COc1cccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]23)c1O 245296616 MQAPAQVQATVFKC-FZKCQIBNSA-N 426.381 1.002 10 50 IDCA CN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S 26458640 DKJCUMBAMYHYKP-FYWRMAATSA-N 445.570 1.660 10 50 IDCA COCCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 33361356 YMDOHXSPQZQCIR-FYWRMAATSA-N 446.554 1.769 10 50 IDCA O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1 13153847 UTGBBDTZQIWCRL-UHFFFAOYSA-N 449.423 1.307 10 50 IDCA CCOc1cccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1O 19744960 HMCNSWQLKSTIGA-GOSISDBHSA-N 437.566 1.687 10 50 IDCA COc1cccc(CN2CCc3nnc(CNC(=O)[C@H]4CCCN(C)C4)n3CC2)c1O 15000682 RIVHOHIWBDOKJQ-KRWDZBQOSA-N 428.537 1.009 10 50 IDCA COc1cccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCCN(C)C4)n3CC2)c1O 15000678 RIVHOHIWBDOKJQ-QGZVFWFLSA-N 428.537 1.009 10 50 IDCA Cn1c(NC(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nc2ccccc21 2325901482 HVOZOOKQFUJVCJ-QGZVFWFLSA-N 432.440 1.978 10 50 IDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCCO)nc12 2280286 HDYYCKXSQVYNPH-NWFCWYBLSA-N 446.554 1.787 10 50 IDCA COCCN1Cc2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)ccc2OCC1=O 263616196 HOJBCFRXPHJUEE-UHFFFAOYSA-N 439.512 1.821 10 50 IDCA CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC 1200963 QYZZCGKJQWIEOQ-WEVVVXLNSA-N 430.198 1.790 10 50 IDCA COc1cc(/C=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)ccc1OCC(=O)O 16248020 OGRWZMVXPXQEOS-IWKZGAEBSA-N 441.439 1.288 10 50 IDCA CN1CCN(c2ccc(CNC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)CC1 67604063 KLVIQHQZRZFAIR-UHFFFAOYSA-N 445.589 1.611 10 50 IDCA Cc1cccc2nc(CNC(=O)C(=O)N[C@H](C)c3ccc(N4CCN(C)CC4)cc3)cn12 2325711826 NVEZGGOJNADWAO-GOSISDBHSA-N 434.544 1.888 10 50 IDCA O=C1NC(=O)N(Cc2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 1155180 PXKZIXYTVMLTNA-WOJGMQOQSA-N 435.436 1.914 10 50 IDCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2949211 JAFUUQFWZHJNNW-UHFFFAOYSA-N 447.381 1.961 10 50 IDCA CCN1C(=O)C(=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S 14982193 VJYNRXFXHKIGLT-MDZDMXLPSA-N 436.559 1.076 10 50 IDCA CN1C(=O)C(=CNc2ccc(N3CCOCC3)c(Br)c2)C(=O)N(C)C1=S 1162924 CEEOZJPBEBRWQX-UHFFFAOYSA-N 439.335 1.797 10 50 IDCA CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(C)=O)CC1 100163470 QXMWGONNMBUZLA-XDJHFCHBSA-N 428.493 1.735 10 50 IDCA COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C 2082927024 NPNMFKACNFKBGU-LBPRGKRZSA-N 437.474 1.191 10 50 IDCA COc1cccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]23)c1O 169700798 MQAPAQVQATVFKC-WCVJEAGWSA-N 426.381 1.002 10 50 IDCA COc1cc(/C=C2\SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)ccc1OCC(=O)O 16248022 OGRWZMVXPXQEOS-UKWOQQOSSA-N 441.439 1.288 10 50 IDCA COc1cc(/C=C2/SC(=S)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OC 1218536 ANMIIIQELYSSOS-XNTDXEJSSA-N 438.527 1.772 10 50 IDCA COC(=O)c1c(NC(=O)C[C@@H]2SC[C@@H](C(=O)OC)NC2=O)sc2c1CCCC2 1770543 ZQVJVCHBKJBYEM-JQWIXIFHSA-N 426.516 1.515 10 50 IDCA CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)NC1=S 1133896 FFHJCADJDXNQOR-ADFUCPMPSA-N 440.525 1.583 10 50 IDCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)O 15226342 CEINEIRBFHGXDK-UHFFFAOYSA-N 429.248 1.226 10 50 IDCA Cn1c(NC(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nc2ccccc21 2325901481 HVOZOOKQFUJVCJ-KRWDZBQOSA-N 432.440 1.978 10 50 IDCA CCN1C(=O)/C(=C\Nc2ccc(N3CCOCC3)c(Br)c2)C(=O)NC1=S 16248062 BOXKGMRSSZFDGX-BENRWUELSA-N 439.335 1.845 10 50 IDCA COc1ccc(CN2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)c(O)c1 104403176 WHWZXGXYNLNGMK-UWJYYQICSA-N 443.548 1.900 10 50 IDCA [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 83254106 ZWFOOMQCYIGZBE-ZOBUZTSGSA-N 444.558 1.189 10 50 IDCA in-vitro COc1ccc(N2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)[C@@H](C)C2)cc1 23339691 FNARWZNDTUYXHW-SFHVURJKSA-N 443.552 1.031 10 50 IDCA COc1ccc(N2CCN(S(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 16578760 YLDMCVLDFBKGTO-UHFFFAOYSA-N 425.532 1.578 10 50 IDCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1 2736132 NFUSSGYHMPNHEG-UHFFFAOYSA-N 446.437 1.611 10 50 IDCA C[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCN2C(=O)NC(=O)[C@@H]2C1 778952715 GBRHWPBYRXARPI-SJCJKPOMSA-N 432.436 1.025 10 50 IDCA C[C@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCN2C(=O)NC(=O)[C@@H]2C1 778952713 GBRHWPBYRXARPI-PXAZEXFGSA-N 432.436 1.025 10 50 IDCA COC(=O)C[C@H](c1cnn(C)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414057 MNMDQDCSTHGIKC-MRXNPFEDSA-N 427.457 1.945 10 50 IDCA CCOC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br 1186307 FJPYKJCDHFUODR-UHFFFAOYSA-N 441.303 1.990 10 50 IDCA COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C 2082927023 NPNMFKACNFKBGU-GFCCVEGCSA-N 437.474 1.191 10 50 IDCA C[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCN2C(=O)NC(=O)[C@H]2C1 778952721 GBRHWPBYRXARPI-YVEFUNNKSA-N 432.436 1.025 10 50 IDCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)CC1 16212447 FIQSRIVGVPCQGO-LGMDPLHJSA-N 431.514 1.992 10 50 IDCA COc1cccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]32)c1O 245296618 MQAPAQVQATVFKC-UGUYLWEFSA-N 426.381 1.002 10 50 IDCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1 13897836 GYKUKBKKLPETCS-DHDCSXOGSA-N 427.369 1.947 10 50 IDCA COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1 170604543 GRCBWNTUXFTNKH-UHFFFAOYSA-N 448.501 1.750 10 50 IDCA CCc1cccc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)cn(CC(=O)NCCCOC)c12 220968317 ZYVSNTVYHJLVPQ-UHFFFAOYSA-N 440.500 1.790 10 50 IDCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nn[nH]n4)c4ccccc34)[C@@H]21 1775965365 OTUQYVLLSGOZBW-HXUWFJFHSA-N 428.456 1.940 10 50 IDCA COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O 2813176 VUQARXNFGYFEIJ-CXUHLZMHSA-N 449.510 1.951 10 50 IDCA O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1 4483876 OFWJRKOYACGVQC-UHFFFAOYSA-N 449.286 1.702 10 50 IDCA CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 2777339 OPIIGKDEQQQQRZ-UHFFFAOYSA-N 429.410 1.162 10 50 IDCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nn[nH]n4)c4ccccc34)[C@H]21 1775965364 OTUQYVLLSGOZBW-FQEVSTJZSA-N 428.456 1.940 10 50 IDCA CCOc1cccc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)c1O 23128911 SWCDOHMSZMPGSO-UHFFFAOYSA-N 436.516 1.808 10 50 IDCA CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S 1132350 UFMMZZBZJLZHER-LFIBNONCSA-N 426.498 1.147 10 50 IDCA COc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1 2225257 APZQAZHEBLXGAR-MSUUIHNZSA-N 426.885 1.778 10 50 IDCA N[C@H](C(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1)c1cscn1 2325826972 QXWPXNOJRNMUIF-SFHVURJKSA-N 427.509 1.715 10 50 IDCA COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c1 245235026 GUCGBFPPJOURLV-QLDGJZPUSA-N 426.425 1.703 10 50 IDCA COc1ccc2c3c(n(NC(=O)[C@H]4CC(=O)N(C)C4)c(=O)c2c1OC)-c1ccccc1C3=O 824519376 DKDKOVMHGZUSAW-LBPRGKRZSA-N 447.447 1.779 10 50 IDCA CCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S 2326716 YUVYRUNJATVIHY-OWBHPGMISA-N 434.543 1.727 10 50 IDCA CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)cc1 11913621 BBECCTGUJPGFAS-LAEWNIMASA-N 438.576 1.753 10 50 IDCA COc1ccc(N2CCN([C@H](C)C(=O)N[C@H]3CCN([C@@H](C(=O)O)C(C)C)C3=O)CC2)cc1 1875262386 FDAMDHFHXGOAJA-LSTHTHJFSA-N 446.548 1.032 10 50 IDCA COc1ccc(N2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)[C@H](C)C2)cc1 23339693 FNARWZNDTUYXHW-GOSISDBHSA-N 443.552 1.031 10 50 IDCA CN1C(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O 2997528 GMTRVNKTVVYVOC-UHFFFAOYSA-N 445.409 1.796 10 50 IDCA COc1ccc2c3c(n(NC(=O)[C@@H]4CC(=O)N(C)C4)c(=O)c2c1OC)-c1ccccc1C3=O 824519340 DKDKOVMHGZUSAW-GFCCVEGCSA-N 447.447 1.779 10 50 IDCA CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(I)c1 2082945817 XSVRLXNJNSMFEA-ZDUSSCGKSA-N 445.282 1.992 10 50 IDCA N[C@@H](C(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1)c1cscn1 2325826971 QXWPXNOJRNMUIF-GOSISDBHSA-N 427.509 1.715 10 50 IDCA CC(C)([N+](=O)[O-])/[N+](O)=N/c1nonc1/N=N\c1nonc1/N=[N+](\O)C(C)(C)[N+](=O)[O-] 225422837 BMSPADXLEBOJMT-QXMHVHEDSA-N 430.298 1.864 10 50 IDCA C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O 3776950 YZBAXVICWUUHGG-UHFFFAOYSA-N 444.488 1.845 10 50 IDCA investigational CC(=O)N1CCN(c2ccc(CNC(=O)CSc3nnnn3C3CCCC3)cc2)CC1 170604779 JYIQFFBTFGBSEC-UHFFFAOYSA-N 443.577 1.865 10 50 IDCA CCc1oc(C(=O)OC)cc1S(=O)(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1 170604544 LVAQGLZGBHWLFS-UHFFFAOYSA-N 449.529 1.776 10 50 IDCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OCC(N)=O)c3)C2=O)cc1 13914085 WXYPQRRPYOAXLH-DHDCSXOGSA-N 425.397 1.234 10 50 IDCA COc1ccc(N2CCN([C@H](C)C(=O)N[C@@H]3CCN([C@H](C(=O)O)C(C)C)C3=O)CC2)cc1 1875262385 FDAMDHFHXGOAJA-AHRSYUTCSA-N 446.548 1.032 10 50 IDCA COC(=O)c1c(NC(=O)C[C@@H]2SC[C@H](C(=O)OC)NC2=O)sc2c1CCCC2 1770538 ZQVJVCHBKJBYEM-PWSUYJOCSA-N 426.516 1.515 10 50 IDCA COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 8450915 JNDGNIHOMOIEAA-RPXHZFJKSA-N 437.525 1.208 10 50 IDCA CN(C)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1F 2325886639 DBDLWBWYTOJEJM-IBGZPJMESA-N 438.459 1.583 10 50 IDCA CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)c2ccccc21 22203946 OUOIXHAQTBPLLB-IVPXEPLCSA-N 434.451 1.469 10 50 IDCA COc1ccc2c3c(n(NC(=O)Cc4cc(O)n[nH]4)c(=O)c2c1OC)-c1ccccc1C3=O 824519497 SOOBCCAMBZAWQX-UHFFFAOYSA-N 446.419 1.972 10 50 IDCA biogenic CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C 16266734 LPWFYJWMGXIYSZ-YBEGLDIGSA-N 426.454 1.930 10 50 IDCA CC(C)S(=O)(=O)NCc1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 12133109 HYYUOYXEROEETL-AATRIKPKSA-N 432.594 1.743 10 50 IDCA CC1(C)O[C@@H]2O[C@H]([C@H](O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)[C@](C)(O)[C@@H]2O1 247965700 QGQBMTUTSDTWIT-YFZQLAKJSA-N 442.420 1.534 10 50 IDCA CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)c2ccccc21 22203948 OUOIXHAQTBPLLB-LYZGCBJASA-N 434.451 1.469 10 50 IDCA COCCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S 1834080 OYBJFQUMYZNBIZ-RVDMUPIBSA-N 446.554 1.687 10 50 IDCA COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 2132766 QLHQTJVLHFPBJM-UHFFFAOYSA-N 448.478 1.386 10 50 IDCA CCOC(=O)c1cnn2c(O)cc(CN3CCN(C(=O)Cc4ccccc4F)CC3)nc12 921191918 YWYGUEZLGBUESE-UHFFFAOYSA-N 441.463 1.638 10 50 IDCA Cn1nccc1[C@H](CC(=O)NCCc1ccc(O)c(O)c1)c1c(O)nc2ccccn2c1=O 218383338 MXFSRPDSTJTIFN-HNNXBMFYSA-N 449.467 1.426 10 50 IDCA NS(=O)(=O)c1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 6165887 XNCRDCMVBIUCHV-NTEUORMPSA-N 434.861 1.562 10 50 IDCA O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1 8829838 WJTRPDBFQYZKSK-UHFFFAOYSA-N 433.218 1.537 10 50 IDCA COc1cc(CN/C=C2/C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc(OC)c1 19608187 MPUDGJCOCLYSQK-ATVHPVEESA-N 441.440 1.978 10 50 IDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCCO)nc12 2280288 HDYYCKXSQVYNPH-OJNRTJSBSA-N 446.554 1.787 10 50 IDCA O=C(O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)O)C2=O)SC1=S 1909699 GCBYEDXRLZYHIE-MDZDMXLPSA-N 434.542 1.648 10 50 IDCA