smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(On1cc(C2(O)CCCCC2)nn1)c1ccccc1 169339771 JQOZYBJETAOZEW-UHFFFAOYSA-N 287.319 1.699 70 1 CDIF COc1ccc(C(=O)On2nnc3ccc(OC)cc32)cc1 64559096 RJVBRUPOLAZCPN-UHFFFAOYSA-N 299.286 1.718 70 1 CDIF CC(C)C(N)=P(O)(O)/C(O)=N/c1ccccc1 169719879 LXAAIALRARBGJY-UHFFFAOYSA-N 256.242 1.809 70 1 CDIF Fc1ccc([B-]2(c3ccc(F)cc3)NCCO2)cc1 170186664 VNTQICTVDRFIFJ-UHFFFAOYSA-N 260.072 1.141 70 1 CDIF OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21 222170934 SPHBWOBLFQNTEP-UHFFFAOYSA-N 284.149 1.713 70 1 CDIF Cc1c(C(=O)N=[N+]=[N-])[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] 53299136 DNMKGJGGNAVKCD-UHFFFAOYSA-N 279.643 1.519 70 1 CDIF CS(=O)(=O)c1cccc(/C=C/S(=O)(=O)F)c1 1857596031 MNHSHYWQEQWDAK-AATRIKPKSA-N 264.299 1.360 70 1 CDIF O=C(On1nnc2ncccc21)c1ccc2cc[nH]c2c1 1911585663 YNENEPCVBSRTAP-UHFFFAOYSA-N 279.259 1.577 70 1 CDIF O=C(On1nnc2ccccc21)c1ccc2[nH]cnc2c1 59426280 ZVXNOBBLRBKRCE-UHFFFAOYSA-N 279.259 1.577 70 1 CDIF c1ccc([B-]2(c3ccccc3)OC[C@@H]3CCCN32)cc1 170186707 ULDBQUMILZBYIC-KRWDZBQOSA-N 264.157 1.738 70 1 CDIF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2 198760048 HVYSQUFGPGJNCU-UHFFFAOYSA-N 286.071 1.687 70 1 CDIF Cc1ccccc1C(=O)Nc1ccc2c(c1)B(O)OC2 203993520 GHMFIIOGLZMUGL-UHFFFAOYSA-N 267.093 1.465 70 1 CDIF CON(C)C(=O)/C=C/c1ccc([B-](F)(F)F)cc1 195368933 IOHUPTZIEHLKGB-VMPITWQZSA-N 258.028 1.774 70 3 CDIF COc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1 170140450 UNGCWOQNUSRHBE-UHFFFAOYSA-N 256.066 1.705 70 1 CDIF Cc1ccc([B-]2(c3ccc(C)cc3)NCCO2)cc1 170186683 QWKZHONEHKEWDM-UHFFFAOYSA-N 252.146 1.480 70 1 CDIF O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2 204830058 ZGPDKMFDIXAZOL-UHFFFAOYSA-N 282.108 1.226 70 1 CDIF COc1ccc(Oc2ccc3c(c2)COB3O)cc1 195205022 JQZRJAXQPHNNDU-UHFFFAOYSA-N 256.066 1.705 70 1 CDIF O=C(CCc1ccc2c(c1)B(O)OC2)c1ccccc1 195522925 BQHMRRBLZFTGOG-UHFFFAOYSA-N 266.105 1.720 70 1 CDIF C[C@@H](C(N)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 14211053 UVKSSLZRUNYLIM-ZCFIWIBFSA-N 297.254 1.504 70 1 CDIF COc1ccc(CNC(=S)P(O)(O)=C(C)N)cc1 169720471 XINGVMFARXGBGI-UHFFFAOYSA-N 288.309 1.010 70 1 CDIF CCCOc1ccc(COC(=O)N[C@H]2CNC2=O)cc1 218473527 YPMNHNKWLFDHSJ-LBPRGKRZSA-N 278.308 1.200 70 1 CDIF O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2 197430175 HAEGPUNQGVPWAR-UHFFFAOYSA-N 268.081 1.548 70 1 CDIF COc1ccc2nnn(OC(=O)c3ccc(O)cc3)c2c1 64549253 BMSNOCDQARVSKB-UHFFFAOYSA-N 285.259 1.415 70 1 CDIF CCOC(=O)Cc1nc2c(C(=O)OC)cccc2[nH]1 218687955 FSQDZYFICUEYDJ-UHFFFAOYSA-N 262.265 1.455 70 1 CDIF CCCC(=O)c1ccn(-c2ccc3c(c2)B(O)OC3)c1 221695303 FTKYZGKSWCWFGX-UHFFFAOYSA-N 269.109 1.678 70 1 CDIF COc1cccc(C(=O)CCc2ccc3c(c2)B(O)OC3)c1 195522927 FZWYCUXAVXJRPZ-UHFFFAOYSA-N 296.131 1.728 70 1 CDIF c1ccc([B-]2(c3ccccc3)OC[C@H]3CCCN32)cc1 170186704 ULDBQUMILZBYIC-QGZVFWFLSA-N 264.157 1.738 70 1 CDIF O=C(On1nnc2ncccc21)c1c[nH]c2ccccc12 1911574841 OUTRJQWZTPPDQZ-UHFFFAOYSA-N 279.259 1.577 70 1 CDIF COc1ccccc1C(=O)Nc1ccc2c(c1)B(O)OC2 203982510 PLJKASYUZQBWLN-UHFFFAOYSA-N 283.092 1.165 70 1 CDIF COc1ccc2[nH]cc(Cc3n[nH]c(=O)n3C)c2c1 218661319 JNDDZHSVVIYAPH-UHFFFAOYSA-N 258.281 1.189 70 1 CDIF CNc1ccc(C(=O)On2nnc3ccccc32)cc1 59426276 JXCSDPIXSVMCBQ-UHFFFAOYSA-N 268.276 1.742 70 1 CDIF O=C(On1nnc2ncccc21)c1cc2ccccc2[nH]1 1911584313 FXXJOHQWEAGCNS-UHFFFAOYSA-N 279.259 1.577 70 1 CDIF Cc1cc(C)nc(Nc2cc(N)cnc2C(N)=O)c1 218627874 XQKLICBAJVVJNW-UHFFFAOYSA-N 257.297 1.518 70 1 CDIF Nc1ccccc1C(=O)On1nnc2ccccc21 59426271 JPKNQONFNZKKLX-UHFFFAOYSA-N 254.249 1.283 70 1 CDIF CC(C)C(N)=P(O)(O)C(=O)NCc1ccccc1 169719850 MZLWYTSFONQJGG-UHFFFAOYSA-N 270.269 1.473 70 1 CDIF COc1ccc(C(=O)On2nnc3ccccc32)cc1 64540215 UMBUOKQSWOYZAB-UHFFFAOYSA-N 269.260 1.709 70 1 CDIF CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C 95564886 HBFLDGSYIFJKIR-QWRGUYRKSA-N 296.408 1.190 70 1 CDIF CC(C)CNC(=S)P(O)(O)=C(N)C(C)C 169720474 YEQUEWRYNQCGTR-UHFFFAOYSA-N 252.320 1.094 70 1 CDIF O=[S@@](c1ccccc1)c1ccc2c(c1)B(O)OC2 170140417 GUIBVAKSFMFXJA-SFHVURJKSA-N 258.107 1.071 70 1 CDIF COc1cc(OC)cc(C(=O)On2nnc3ccccc32)c1 64549567 QWHKZPJROUUFDK-UHFFFAOYSA-N 299.286 1.718 70 1 CDIF COc1ccc2nnn(OC(=O)c3ccccc3)c2c1 64540216 PWEUSEWTURYQOO-UHFFFAOYSA-N 269.260 1.709 70 1 CDIF COC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1 195373663 PABMLERDCICNNG-UHFFFAOYSA-N 284.076 1.483 70 1 CDIF CC(C)CC(N)=P(O)(O)C(=O)NCc1ccccc1 169719876 RWGFBHRCYAOHNK-UHFFFAOYSA-N 284.296 1.863 70 1 CDIF O=C(On1nnc2ccccc21)c1cc(O)cc(O)c1 64573161 DVWGGKUSTQKVLN-UHFFFAOYSA-N 271.232 1.112 70 1 CDIF O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1F 203983778 QYCBCHYYOWJYCG-UHFFFAOYSA-N 271.056 1.296 70 1 CDIF COc1ccc2nc(S(C)(=O)=O)c(Cl)nc2c1 216689182 YHCUCERITCFWSK-UHFFFAOYSA-N 272.713 1.695 70 1 CDIF CCOC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)nc1 198022172 AQBRUJOTKWGNIO-UHFFFAOYSA-N 299.091 1.268 70 1 CDIF CN(C)Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1 170140458 HXHUMWHGIXVNAT-UHFFFAOYSA-N 283.136 1.758 70 1 CDIF CN(C)Cc1cccc(Oc2ccc3c(c2)B(O)OC3)c1 170140444 KNRDKVDONBYWOL-UHFFFAOYSA-N 283.136 1.758 70 1 CDIF OB(c1ccccc1)c1ccc(C(F)(F)F)cc1 170186621 ORCBLDVCNWWKPS-UHFFFAOYSA-N 250.028 1.803 70 1 CDIF O=[S@](c1ccccc1)c1ccc2c(c1)B(O)OC2 170140418 GUIBVAKSFMFXJA-GOSISDBHSA-N 258.107 1.071 70 1 CDIF O=C(NC1CCCCC1)Oc1ccc2c(c1)B(O)OC2 195356527 CVQTWTORMNZTLI-UHFFFAOYSA-N 275.113 1.325 70 1 CDIF COc1ccc2c(c1)C(=O)N1CCC[C@@H]1[C@H](OC)N2 218188396 TXLIXOOBZFYHNI-OLZOCXBDSA-N 262.309 1.698 70 1 CDIF CS(=O)(=O)c1ccc(/C=C/S(=O)(=O)F)cc1 1857611868 REDZIRRICADDAQ-VOTSOKGWSA-N 264.299 1.360 70 1 CDIF CC(N)=P(O)(O)C(=S)NCCc1ccccc1 169720470 MRQOSFMUJONWLC-UHFFFAOYSA-N 272.310 1.044 70 1 CDIF O=C(On1nnc2ncccc21)c1cc2cc(F)ccc2[nH]1 1911572067 QALKRAKYXTZIAQ-UHFFFAOYSA-N 297.249 1.716 70 1 CDIF Cc1ccc2[nH]cc(C(=O)On3nnc4ncccc43)c2c1 1911577735 BBXSWMOZAYSPBL-UHFFFAOYSA-N 293.286 1.885 70 1 CDIF CCOC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1 170140461 JABURMIKTRZXPS-UHFFFAOYSA-N 298.103 1.873 70 1 CDIF O=C(CCc1cccc2c1B(O)OC2)Nc1ccccc1 205522861 GVXXRWKXFHXWAT-UHFFFAOYSA-N 281.120 1.476 70 1 CDIF C[C@H](CO)CC(=O)C[C@@](C)(O)CCC(=O)c1ccoc1 216668610 CEODATHMFBSLNY-NHYWBVRUSA-N 282.336 1.971 70 1 CDIF O=C(Nc1ccccc1)Oc1ccc2c(c1)B(O)OC2 195375363 HNPFYPHRCXNEGX-UHFFFAOYSA-N 269.065 1.515 70 1 CDIF OB1c2ccccc2N=C(S)N1c1cccnc1 195300635 AXKUPHLFUUVGJM-UHFFFAOYSA-N 255.111 1.207 70 1 CDIF COc1ccc2c(c1)[n+](=O)c(C(=O)N=[N+]=[N-])c(C)n2O 139523545 QQAQENYGOHIYOK-UHFFFAOYSA-N 276.232 1.561 70 1 CDIF OB1OCc2ccc(OCc3ccccc3F)cc21 195355583 PDLPQTYOKMYGAL-UHFFFAOYSA-N 258.057 1.622 70 1 CDIF O=C(On1nnc2ccccc21)c1ccc(O)cc1 64549857 IVMNVFQCJASQBD-UHFFFAOYSA-N 255.233 1.406 70 1 CDIF N=c1cc(OCc2ccc(S(=O)(=O)F)cc2)cc[nH]1 1857647029 PTFZEEGKHOYIOF-UHFFFAOYSA-N 282.296 1.731 70 1 CDIF c1ccc([B-]2(c3ccccc3)OCc3cccc[n+]32)cc1 170186696 UWSCJSOSXINLMD-UHFFFAOYSA-N 273.144 1.609 70 1 CDIF COc1cccc(Oc2ccc3c(c2)B(O)OC3)c1 170140431 IEVGZUPNZCLNKX-UHFFFAOYSA-N 256.066 1.705 70 1 CDIF CCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1 195367462 KYNKUCPVXWTAAI-UHFFFAOYSA-N 299.091 1.268 70 1 CDIF