smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(OC)cc1 12650391 VRLVGPRGJHIYGT-UHFFFAOYSA-N 447.557 2.063 10 50 IECA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCO)nc12 2338597 LGZXTURGEFDION-GDNBJRDFSA-N 442.522 2.402 10 50 IECA O=C(O)[C@@H]1N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 247426845 SRLOIPDJEPYJRI-QKPAOTATSA-N 449.232 2.197 10 50 IECA O=C(Oc1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2)c1cc(O)c(O)c(O)c1 14642853 LVJJFMLUMNSUFN-LAUBAEHRSA-N 442.376 2.177 10 50 IECA biogenic COCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1807504 PRQKUVRPDFXPBM-LKKYZFDUSA-N 446.554 2.133 10 50 IECA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccco1 6154223 XGQPMLYDTQJRQW-ZPBCLNFZSA-N 437.521 2.457 10 50 IECA COCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)cnc1S(=O)(=O)CC1CC1 23338656 AOMHYXLTFYGMTQ-UHFFFAOYSA-N 448.589 2.044 10 50 IECA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 12438085 OOPSLJZDRADOLX-HSZRJFAPSA-N 436.556 2.085 10 50 IECA O=C(O)[C@@H]1N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 226985569 SRLOIPDJEPYJRI-KLHDSHLOSA-N 449.232 2.197 10 50 IECA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 12438083 OOPSLJZDRADOLX-QHCPKHFHSA-N 436.556 2.085 10 50 IECA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C(=O)N=C2O)cc1 8743517 ZNGKQLTXXYDTNC-MHWRWJLKSA-N 440.408 2.428 10 50 IECA COCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1807508 PRQKUVRPDFXPBM-WZMONFQBSA-N 446.554 2.133 10 50 IECA Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1C(N)=O 170617695 UGMLIQCDKXUCQL-UHFFFAOYSA-N 437.421 2.156 10 50 IECA COc1ccc(N2CCN(C[C@H](O)COCc3cc(OC)c(OC)c(OC)c3)CC2)cc1 20109793 GFHFDKJVAIDBND-FQEVSTJZSA-N 446.544 2.421 10 50 IECA CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)NC1=S 1129385 ZEYXQUGLYBDPLV-LICLKQGHSA-N 436.493 2.197 10 50 IECA CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](C)(C(=O)O)N[C@H]2c1cc(Br)ccc1O 248270202 ZFHYRRQDRMRWQZ-MOROJQBDSA-N 425.279 2.044 10 50 IECA Cc1nn(C)c2nc(C(=O)N[C@@H](C)c3ccc(N4CCN(C)CC4)c(F)c3)cc(O)c12 1875261254 RVTDEQHBKBVRLW-ZDUSSCGKSA-N 426.496 2.364 10 50 IECA CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C1\C(=O)N=C(O)N(c2ccc3c(c2)OCO3)C1=O 18127504 FSWYWBTYCIONRZ-BMANGOCTSA-N 432.392 2.168 10 50 IECA COc1ccc(N/C=C2/C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c(OC)c1 16662466 RZERJEDQAHIMHS-KAMYIIQDSA-N 427.413 2.300 10 50 IECA O=C1NCCc2ccc(S(=O)(=O)Nc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc21 170610504 GZONGSCIOPVEFN-UHFFFAOYSA-N 449.432 2.035 10 50 IECA CCc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(C)(=O)=O 916364 NHNMAWZORVMCHB-UHFFFAOYSA-N 431.558 2.372 10 50 IECA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 2289444 QGPWRRWDZBGPSD-RIYZIHGNSA-N 430.800 2.478 10 50 IECA CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccccc1O 245380388 YDFXQMJFEDEDNF-VKDGWMQASA-N 433.464 2.205 10 50 IECA COc1ccc(N2CCN(C(=O)Cn3nc(-c4cccc(OC)c4)ccc3=O)CC2)cc1 44901235 AEAMVPLFKLGNHT-UHFFFAOYSA-N 434.496 2.276 10 50 IECA CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2CC)SC1=S 100500034 XEHWFBQNBIXEON-MCOFMCJXSA-N 435.621 2.226 10 50 IECA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)NC(=O)N=C3O)cc2)cc1[N+](=O)[O-] 2959522 BTDACGQMDNUFMS-UHFFFAOYSA-N 431.382 2.261 10 50 IECA O=C(O)[C@@H]1N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 227067862 UXPNNSRPGORKSY-KLHDSHLOSA-N 431.242 2.058 10 50 IECA O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1 2286683 WSACRMYTMAYKCV-UVTDQMKNSA-N 428.495 2.093 10 50 IECA COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 11912997 PKCOZYASWUNTKN-SFHVURJKSA-N 426.565 2.150 10 50 IECA COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc1 1772042 VGZTZBMUKSSSMT-RAXLEYEMSA-N 435.552 2.284 10 50 IECA COC(=O)c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)C(F)(F)F)cc2)o1 225697707 YFPUGPJATSMAHG-UHFFFAOYSA-N 428.366 2.129 10 50 IECA O=C(C[C@@H](c1cccnc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1 230460352 NHRBWIRBSZEUDR-KRWDZBQOSA-N 446.463 2.087 10 50 IECA O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 170620751 KINCSDVYYXRSBG-CPUCHLNUSA-N 425.319 2.404 10 50 IECA CCN(CC)c1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 15006865 LTAZHSIFGCKMMG-OAQYLSRUSA-N 448.637 2.429 10 50 IECA COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C(=O)NC2=S)c(OC)c1 1130591 KOLVGEIEXBLGDC-NTUHNPAUSA-N 444.465 2.258 10 50 IECA COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 780750 GKEQGWMDWBVDSZ-UHFFFAOYSA-N 437.949 2.318 10 50 IECA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(OC)cc1 2977321 PDEBRBDEFPDHQK-UHFFFAOYSA-N 442.493 2.466 10 50 IECA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 661352 RKPVCSYNESVNFO-UHFFFAOYSA-N 439.493 2.326 10 50 IECA CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1 8583769 CRYANKNOHVGTIP-UHFFFAOYSA-N 438.937 2.285 10 50 IECA CCOc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(C)(=O)=O 916619 YSWBCKIVZUOLBS-UHFFFAOYSA-N 447.557 2.209 10 50 IECA COc1cccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c1O 19300750 GTEYAWLPQDRRQJ-UHFFFAOYSA-N 439.491 2.049 10 50 IECA COC(=O)COc1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(OC)cc3)C2=O)cc1OC 1201628 DWMQAATYLIYUGN-MHWRWJLKSA-N 440.408 2.126 10 50 IECA CCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S 1252692 HQYYKAUGWJCLAJ-PTNGSMBKSA-N 430.555 2.451 10 50 IECA CN1C(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N(C)C1=O 2992337 AMXFUNNNDDYLHA-UHFFFAOYSA-N 425.397 2.486 10 50 IECA COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1OC 1178296 RNYHZGRRCRTLKQ-UHFFFAOYSA-N 434.477 2.471 10 50 IECA C[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCC2(CC1)COC(=O)N2 784465875 OSFPYIUJKAOWEX-AWEZNQCLSA-N 433.464 2.363 10 50 IECA O=C(O)[C@@H]1N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 227263794 PYSMFJVJBSZTJA-KLHDSHLOSA-N 431.242 2.058 10 50 IECA COc1ccc(N2CCN(C(=O)CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)CC2)cc1 12380196 DQEKGKLOSOOYFC-UHFFFAOYSA-N 445.541 2.013 10 50 IECA COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O 2305073 RBCUEKIECGYVRO-WDGDVPDHSA-N 446.554 2.133 10 50 IECA O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 65356356 VZRXMBYMPIBKEK-UHFFFAOYSA-N 429.542 2.238 10 50 IECA COc1ccc(N2CCN(C(=O)CN(c3ccccc3Cl)S(C)(=O)=O)CC2)cc1 916703 IOGJCKCTIGTCHG-UHFFFAOYSA-N 437.949 2.463 10 50 IECA C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 247961915 OUEZGDPEORRHDL-MFCZKXCZSA-N 445.269 2.448 10 50 IECA CN(C)c1cc(F)c(C(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)cc1[N+](=O)[O-] 253426844 IZDVNWSNBWRQSI-UHFFFAOYSA-N 436.465 2.287 10 50 IECA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc([N+](=O)[O-])c1O 2904028 KMQAIOHCLXXFQR-ZSOIEALJSA-N 427.369 2.374 10 50 IECA CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CSC[C@@H]3C(=O)O)C2=O)cc1 15746447 OXXLOARAEJEBDF-CRMJKIRDSA-N 438.552 2.273 10 50 IECA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccoc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 648207 MKGKZMADTNFADF-SQWSFHKJSA-N 437.521 2.457 10 50 IECA CSCC[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)SC1=S 1867947 QACCSUTVUDNJEX-HUTFPVNGSA-N 436.536 2.357 10 50 IECA O=C1/C(=C/NCCN2CCOCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 19360016 VPYXGWPEJSDSCV-VAWYXSNFSA-N 425.436 2.367 10 50 IECA CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1 12152447 HIXSFNWXPDMNRW-HWKANZROSA-N 434.544 2.481 10 50 IECA CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S 2280325 TWWWQUIRLAUPKB-DSDLTIFZSA-N 443.598 2.446 10 50 IECA C[C@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCC2(CC1)COC(=O)N2 784465876 OSFPYIUJKAOWEX-CQSZACIVSA-N 433.464 2.363 10 50 IECA CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O 13424405 IJSOLHISSQDLQG-OQLLNIDSSA-N 438.392 2.024 10 50 IECA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NN1C(=O)c2cccc3cccc(c23)C1=O 13125705 ODDDRHGWVCSEAH-ATVHPVEESA-N 426.388 2.107 10 50 IECA CCN1C(=O)C(=Cc2ccc(O)c(I)c2)C(=O)N(CC)C1=S 1148392 NEYOJPYOMGZROX-UHFFFAOYSA-N 430.267 2.376 10 50 IECA O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 65356365 CADPTZNFURVIAH-UHFFFAOYSA-N 429.542 2.238 10 50 IECA CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2cc(Br)ccc21 13570533 OWIVPRYNKSELGM-QXMHVHEDSA-N 427.301 2.472 10 50 IECA COCCCS(=O)(=O)N1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)CC1 770333999 AZYRJMFPPUWCKZ-UHFFFAOYSA-N 449.573 2.227 10 50 IECA COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCC(=O)O 2919118 CCFQPHIAIYSESN-NTUHNPAUSA-N 447.241 2.383 10 50 IECA Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1N(C)S(C)(=O)=O 65363203 ZILYRUDMFLBHFH-UHFFFAOYSA-N 430.574 2.073 10 50 IECA CCN1C(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)NC1=S 1857525755 FDTAWLVUSFQGGJ-UHFFFAOYSA-N 437.521 2.447 10 50 IECA CCN(CC)c1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)cc1 20453236 TXGFTGVWOUKYKZ-NRFANRHFSA-N 440.592 2.020 10 50 IECA COc1cc(COC(C)=O)cc2c1C(=O)c1c(OC(C)=O)cc(OC(C)=O)cc1C2=O 2332918224 GUCSRVNUCPZZSY-UHFFFAOYSA-N 426.377 2.384 10 50 IECA CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1Cl 13647512 YYNJQSYBUDBKSL-UHFFFAOYSA-N 437.949 2.259 10 50 IECA O=C(C[C@H](c1cccnc1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1 230460385 NHRBWIRBSZEUDR-QGZVFWFLSA-N 446.463 2.087 10 50 IECA O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2[N+](=O)[O-])C1=O 8765562 WJKYSTOSAXUSSL-YPKPFQOOSA-N 426.435 2.463 10 50 IECA COc1ccc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c([N+](=O)[O-])c1 9934627 NVHBFGRMJMSBKU-UHFFFAOYSA-N 434.474 2.073 10 50 IECA O=C(O)[C@@H]1N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 245246866 PYSMFJVJBSZTJA-QKPAOTATSA-N 431.242 2.058 10 50 IECA CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1 975591 IDQOMBUNOSBFKM-ZROIWOOFSA-N 445.397 2.473 10 50 IECA CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 67602029 XVZNPYROEBEPOL-UHFFFAOYSA-N 430.574 2.154 10 50 IECA COc1ccc(N2CCN(C(=O)CN(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1 916654 VDXVZEARPGXLNA-UHFFFAOYSA-N 431.558 2.427 10 50 IECA CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1 11582440 YGEFCJYZYWCKQL-JXAWBTAJSA-N 449.598 2.125 10 50 IECA COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3ccc(C)cc3)CC2)cc1 12434988 KFZKPVLRSPLKCA-QHCPKHFHSA-N 436.556 2.043 10 50 IECA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2cc(Cl)ccc2O)CC3)o1 14992052 QSWHPFPRLOPNAL-UHFFFAOYSA-N 445.907 2.365 10 50 IECA COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC 12363852 WKQUWUXWNVLDHX-MHWRWJLKSA-N 440.477 2.387 10 50 IECA O=C(O)[C@@H]1N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245246868 PYSMFJVJBSZTJA-ZJIFWQFVSA-N 431.242 2.058 10 50 IECA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N(C)C)nc12 33690793 UWZGOFWCWMDJAK-LERPTODRSA-N 430.555 2.449 10 50 IECA O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 19863657 KINCSDVYYXRSBG-JJRVBVJISA-N 425.319 2.404 10 50 IECA COc1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c(O)c1 14992086 RHSCQDCVBLCBAH-UHFFFAOYSA-N 439.491 2.049 10 50 IECA CN1CCN(C(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1 19791699 RTCRTXHBOPWYJL-UVTDQMKNSA-N 440.388 2.424 10 50 IECA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCCO)nc12 33361466 LGZXTURGEFDION-XNTDXEJSSA-N 442.522 2.402 10 50 IECA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O 2989356 WYACTEYVRNJGBE-OQLLNIDSSA-N 443.843 2.269 10 50 IECA COc1cccc(CN2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1O 12184998 PVKLVODKMPDDLB-SFHVURJKSA-N 428.533 2.386 10 50 IECA COc1ccccc1N1C(=O)C(=CNN2CCCC[C@@H]2c2cccnc2)C(=O)NC1=S 2049286356 HJMARDKJRNRNCR-QGZVFWFLSA-N 437.525 2.454 10 50 IECA CN1C(=O)C(=Cc2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)C(=O)N(C)C1=O 2987122 QJEJLYNTRKALBT-UHFFFAOYSA-N 425.397 2.486 10 50 IECA CCN(CC)c1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)cc1 20453238 TXGFTGVWOUKYKZ-OAQYLSRUSA-N 440.592 2.020 10 50 IECA CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 1161644 LBHYZFJGDXRCNI-YBEGLDIGSA-N 437.408 2.166 10 50 IECA COc1ccc(N2CCN(C(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)CC2)cc1 916739 NCHVYYQNGUEVLL-UHFFFAOYSA-N 431.558 2.427 10 50 IECA COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1 169697357 UEGQDGLWFFLESP-JJDSTIRJSA-N 430.844 2.348 10 50 IECA CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O 9261069 FUKLAHRSSWALTQ-JASJWYONSA-N 435.458 2.419 10 50 IECA COc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O 169712793 RLGWTPZWXAJVMW-RAZUEPIFSA-N 438.480 2.121 10 50 IECA CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1C 13306943 DFCFWJGKWAKYRH-CAFBOWOJSA-N 434.546 2.328 10 50 IECA CCC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 248199381 UGJJHDCNDKZJEW-ZSTWQFLISA-N 438.480 2.470 10 50 IECA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NN1CCOCC1 1218130 JDSQCGOJTKJYNB-LCYFTJDESA-N 442.360 2.014 10 50 IECA COCCN1C(=O)/C(=C/c2c(N3CCCC3)nc3c(C)cccn3c2=O)SC1=S 2365462 BRXHRIVURTXIRQ-QINSGFPZSA-N 430.555 2.451 10 50 IECA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1 638441 CWPOAFZREJLIBY-DTQAZKPQSA-N 426.473 2.406 10 50 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426.425 2.383 10 50 IECA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 8934391 WLEVDLFACFPJIK-CKNGIZQFSA-N 433.533 2.474 10 50 IECA COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409049519 XJHFCPUTEKWQOT-UHFFFAOYSA-N 445.884 2.280 10 50 IECA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O 9261067 FUKLAHRSSWALTQ-PILJQMSFSA-N 435.458 2.419 10 50 IECA COc1ccc(N2CCN(C(=O)CN(c3cc(C)ccc3OC)S(C)(=O)=O)CC2)cc1 659790 WRCPEBXXMRTTCS-UHFFFAOYSA-N 447.557 2.127 10 50 IECA CCN1C(=O)[C@@H]2[C@H](c3ccccc3O)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 229931584 YDFXQMJFEDEDNF-XHOYROJHSA-N 433.464 2.205 10 50 IECA COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)c1 13774751 HUEDMZDGAHYOLB-ZSOIEALJSA-N 442.424 2.396 10 50 IECA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 2388407 FGIVIHRGYBTBGM-VPHXBNOSSA-N 430.555 2.448 10 50 IECA Cc1c(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cccc1N(C)S(C)(=O)=O 65364075 JQIACXOXHXDQGH-UHFFFAOYSA-N 430.574 2.073 10 50 IECA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc(OC)cc1 2977065 GCOIARVLESNJTP-UHFFFAOYSA-N 426.425 2.301 10 50 IECA Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccc(I)c1 1113754 KMKNTDFFXNCOSV-UHFFFAOYSA-N 435.221 2.448 10 50 IECA C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(CCO)CC1 857597 ORAVEJHFPILIFT-NTCAYCPXSA-N 439.463 2.445 10 50 IECA CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccccc1O 245380387 YDFXQMJFEDEDNF-CMCWBKRRSA-N 433.464 2.205 10 50 IECA CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(C(=O)O)N[C@H]2c1cc(Br)ccc1O 248270201 ZFHYRRQDRMRWQZ-AHXJXLJNSA-N 425.279 2.044 10 50 IECA CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CC)C2=O)CC1 12112398 UGIVQNAZLKSDNG-VBKFSLOCSA-N 443.598 2.366 10 50 IECA COc1ccc(N2CCN(C(=O)CNC(=O)c3cc4cc(OC)ccc4n3C)CC2)cc1 13727379 MDBQOWVMMBSANP-UHFFFAOYSA-N 436.512 2.274 10 50 IECA COc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O 2049422711 YARQUUXGMIRYBW-UHFFFAOYSA-N 430.413 2.129 10 50 IECA 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COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c1O 245235959 PFTNSCOIHWRMNH-PTDBIEIZSA-N 430.844 2.348 10 50 IECA CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(C)cc1 12650737 JJIORGXPUHSIDZ-UHFFFAOYSA-N 431.558 2.363 10 50 IECA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccco1 1120674 AHWZCPJDNWSVSY-UHFFFAOYSA-N 449.213 2.409 10 50 IECA C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 247961912 OUEZGDPEORRHDL-ASKKUZCQSA-N 445.269 2.448 10 50 IECA COc1ccc(OC)c(N/C=C2/C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c1 17086555 LHRLBNLWTSBCQM-KAMYIIQDSA-N 427.413 2.300 10 50 IECA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)o1 14881550 PSHWXEDMFMQWSB-UHFFFAOYSA-N 438.532 2.072 10 50 IECA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O 8779025 RWEGPNRCNMCFTL-SQFISAMPSA-N 448.570 2.381 10 50 IECA CC(C)N1CCCc2cc(CN3CCC(n4cc(C(=O)N(C)CCO)nn4)CC3)ccc21 12217492 FGMXDPCSHYLKCF-UHFFFAOYSA-N 440.592 2.341 10 50 IECA 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