smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(COC(=O)CS)(COC(=O)CS)COC(=O)CS 5189944 OMGUQSBVDSVSQB-UHFFFAOYSA-N 342.460 0.412 30 30 ECEC C[C@H](OS(C)(=O)=O)[C@@H](NC(=O)OCc1ccccc1)C(N)=O 22051143 FKFRPOGPNHJBGP-GXSJLCMTSA-N 330.362 0.131 30 30 ECEC C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC(C)=O 575169840 RZNDVHTWHYQMRO-YLALRLGGSA-N 349.383 0.894 30 30 ECEC C=CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(C)=O 36434053 RZNDVHTWHYQMRO-NKXHUJMZSA-N 349.383 0.894 30 30 ECEC in-vitro C=CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@H]1NC(C)=O 575228736 RZNDVHTWHYQMRO-LVZMMCSGSA-N 349.383 0.894 30 30 ECEC N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccccc2)CC1 170747 SAZHOCQJMWYYBW-UHFFFAOYSA-N 329.385 0.859 30 30 ECEC C[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(N)=O 22051148 FKFRPOGPNHJBGP-KOLCDFICSA-N 330.362 0.131 30 30 ECEC in-vitro C[C@H](OS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(N)=O 22051153 FKFRPOGPNHJBGP-ONGXEEELSA-N 330.362 0.131 30 30 ECEC CCOC(=O)[C@@H](C)N1C(=O)/C(=N\NC(N)=S)c2cc(C)ccc21 536554703 OPTAMLFYVBKQNP-VGGUHSJCSA-N 334.401 0.831 30 30 ECEC C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@H]1NC(C)=O 575169847 RZNDVHTWHYQMRO-ZXXIGWHRSA-N 349.383 0.894 30 30 ECEC CC[C@H](N)CNC1=CC=NC(=C2C=C(c3cnn(C)c3)C=CC2=O)N1 2265326433 KSCKLBSBVCHCSL-AWEZNQCLSA-N 338.415 0.996 30 30 ECEC CN(C)C=CC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 2265278883 OVPRILQVDIMBAD-UHFFFAOYSA-N 340.401 0.671 30 30 ECEC NC(=S)N/N=C\Cc1nnnn1-c1ccc(Br)cc1 4369125 PIWMMGCNEQPTHI-MLPAPPSSSA-N 340.210 0.786 30 30 ECEC O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CN1CCOCC1 38609700 WCEJYDIWHURKJX-VGOFMYFVSA-N 337.292 0.076 30 30 ECEC in-man NOC(=O)C[C@]1(CC(=O)O)CCCC[C@@]1(CC(=O)O)CC(=O)ON 34280896 ZIAIOSVGGPRJKZ-ZIAGYGMSSA-N 346.336 0.097 30 30 ECEC C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C)c1cccs1 4334996 UUPZMOXJIXBYAZ-LZYBPNLTSA-N 332.389 0.868 30 30 ECEC CN(C)/C=N/C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 4323376 IHAAUXUTSUEYEN-RVDMUPIBSA-N 325.390 0.438 30 30 ECEC C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(CO)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H]3O 2048481436 USHUXAOWOCIZFR-LMEUMXBKSA-N 336.428 0.649 30 30 ECEC CC[C@@H](N)CNC1=CC=NC(=C2C=C(c3cnn(C)c3)C=CC2=O)N1 2265326434 KSCKLBSBVCHCSL-CQSZACIVSA-N 338.415 0.996 30 30 ECEC CC(C)(Br)C(=O)NCCC(=O)ON1C(=O)CCC1=O 725239926 GOGFVEVPLSAKLF-UHFFFAOYSA-N 335.154 0.273 30 30 ECEC C/N=C1\SC[C@@](O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C 1842644 VYBZOPZNLLIEFX-UXEDPAHQSA-N 335.838 0.797 30 30 ECEC in-man COC(=O)C(C)=NNc1ncccc1S(=O)(=O)N1CCOCC1 1080680513 LNEQGGSQANOYCW-UHFFFAOYSA-N 342.377 0.063 30 30 ECEC C=CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O 35636272 RZNDVHTWHYQMRO-NWCWSAAOSA-N 349.383 0.894 30 30 ECEC CCOC(=O)[C@H](C)N1C(=O)/C(=N\NC(N)=S)c2cc(C)ccc21 536554704 OPTAMLFYVBKQNP-XZCCHYJMSA-N 334.401 0.831 30 30 ECEC NOC(=O)C[C@@]1(CC(=O)O)CCCC[C@@]1(CC(=O)O)CC(=O)ON 34280894 ZIAIOSVGGPRJKZ-OKILXGFUSA-N 346.336 0.097 30 30 ECEC C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@]1(CO)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H]3O 2048481437 USHUXAOWOCIZFR-QPLJOMBFSA-N 336.428 0.649 30 30 ECEC COc1cccc(-n2nc(C(=O)C=CN(C)C)c(=O)n(C)c2=O)c1 2265278842 CYYYOZBXPLMRJM-UHFFFAOYSA-N 330.344 0.198 30 30 ECEC C/N=C1\SC[C@](O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C 785 VYBZOPZNLLIEFX-HKLRHMNMSA-N 335.838 0.797 30 30 ECEC in-man Cc1cc(C)cc(-n2nc(C(=O)C=CN(C)C)c(=O)n(C)c2=O)c1 2265276196 NYMXRBGACSWYHV-UHFFFAOYSA-N 328.372 0.806 30 30 ECEC C=CCSCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 4214768 QULKGELYPOJSLP-WCABBAIRSA-N 330.431 0.537 30 30 ECEC biogenic,in-man C=CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC(C)=O 575228735 RZNDVHTWHYQMRO-CMURFVSUSA-N 349.383 0.894 30 30 ECEC COCCCNC(=O)c1nc2ccccc2c(=O)n1/N=C/N(C)C 3170180 RCLBLZBFJPMBRK-WOJGMQOQSA-N 331.376 0.516 30 30 ECEC N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 170749 UTWKPKBQTBKIJV-UHFFFAOYSA-N 347.375 0.998 30 30 ECEC COC(=O)[C@]1(O)[C@H]2O[C@H]2C=C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 2265352065 OZBOTMUWXXBCPJ-OZTPJHRESA-N 335.268 0.362 30 30 ECEC CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(N)=O)c(O)cc(O)c12 100098020 CRQGMNWDTSGKIL-MRXNPFEDSA-N 331.280 0.715 30 30 ECEC biogenic C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@H]6[C@H]2[C@@H](O)[C@H]1[C@@H](O)[C@@H]73 100899190 PIWJSAMCEMZIDO-TWEZGEKBSA-N 329.440 0.764 30 30 ECEC in-vitro C[C@@H](OS(C)(=O)=O)[C@@H](NC(=O)OCc1ccccc1)C(N)=O 22051139 FKFRPOGPNHJBGP-MWLCHTKSSA-N 330.362 0.131 30 30 ECEC CCCCCCCCC(=O)NCCNCCNCCNCCN 100120859 VKWZDXGYNMWHQU-UHFFFAOYSA-N 329.533 0.581 30 30 ECEC COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)[N@+](C)([O-])CC[C@]314 2265352241 XOWDMPKHFYLMRQ-CAEUUNHDSA-N 329.352 0.837 30 30 ECEC C=C1[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@]2(COC(C)(C)O2)[C@@H]1OCOC 2265351512 CUTYSVCXVMTZRV-DJUFWWRVSA-N 330.377 0.948 30 30 ECEC COC(=O)C/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(=O)OC 4300045 PPPCBSPJFJVODX-KAMYIIQDSA-N 328.346 0.365 30 30 ECEC CCCCCCCNC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O 113024092 XPIVOYOQXKNYHA-RKQHYHRCSA-N 335.397 0.137 30 30 ECEC C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O 35636268 RZNDVHTWHYQMRO-SUMCQTLJSA-N 349.383 0.894 30 30 ECEC CON=Cc1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1 254628132 MJBRIOXFTNEZTG-UHFFFAOYSA-N 342.377 0.657 30 30 ECEC NOC(=O)C[C@@]1(CC(=O)O)CCCC[C@]1(CC(=O)O)CC(=O)ON 34280895 ZIAIOSVGGPRJKZ-KBPBESRZSA-N 346.336 0.097 30 30 ECEC C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(CO)[C@@H](O)CC[C@H](C)[C@H]1C[C@H]3O 2048481435 USHUXAOWOCIZFR-BULUZYTASA-N 336.428 0.649 30 30 ECEC C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CC(=O)N2 116375637 FIQMDRYZOUHVEZ-PWSUYJOCSA-N 328.376 0.558 30 30 ECEC COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)[N@@+](C)([O-])CC[C@]314 2265352242 XOWDMPKHFYLMRQ-DTBDJWGBSA-N 329.352 0.837 30 30 ECEC C[C@@H](O)[C@@](Cn1cncn1)(OS(C)(=O)=O)c1ccc(F)cc1F 2265362033 BMTLQGBGYXSMJN-NOZJJQNGSA-N 347.343 0.809 30 30 ECEC Cc1nn(C)c(C(=O)O/N=C(/N)c2ccc([N+](=O)[O-])o2)c1[N+](=O)[O-] 12369638 DMZSXNFJFMHVGV-UHFFFAOYSA-N 338.236 0.615 30 30 ECEC CN(C)C=CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O 2265276244 ABIWCNHHMUYWQJ-UHFFFAOYSA-N 336.298 0.467 30 30 ECEC O=C(O)CCc1ccc2n1[B-](F)(F)n1c(ccc1=C1C=CC=[S+]1)=C2 953109619 ZVTFVFIEVANQLT-UHFFFAOYSA-N 346.167 0.783 30 30 ECEC C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@]1(CO)[C@@H](O)CC[C@H](C)[C@H]1C[C@H]3O 2048481438 USHUXAOWOCIZFR-ZQIULYRXSA-N 336.428 0.649 30 30 ECEC