smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN(CC)CCC(=O)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O 5846593 VHHCGSZXZYPTHJ-UHFFFAOYSA-N 366.417 2.838 10 30 FFCC Cc1cc(N(CCO)CCO)ccc1/N=N/c1ncc([N+](=O)[O-])s1 111492700 ZRFKBPGAGIGQON-WUKNDPDISA-N 351.388 2.566 10 30 FFCC Cc1ccc2[nH]c3c(c(=O)c2c1)C(=O)c1[nH]c2ccc(C)cc2c(=O)c1C3=O 5425041 NRJPXRSODWVILF-UHFFFAOYSA-N 370.364 2.762 10 30 FFCC Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)N(C)C)CC1 4307629 QJUQNGHCRDBAJK-UHFFFAOYSA-N 371.441 2.806 10 30 FFCC O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc2nonc12 1038800 KOOGCVYXTDTARL-UHFFFAOYSA-N 359.285 2.922 10 30 FFCC NC(=O)c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1ccccc1C2=O 5425555 NTQMUNJWJPLBFC-UHFFFAOYSA-N 363.417 2.888 10 30 FFCC CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)O)cc1 111479587 XLDKMEQHSAZJBZ-HEWTWTGNSA-N 358.379 2.808 10 30 FFCC O=C1c2ccccc2C(=O)C1c1ccc2cccc(S(=O)(=O)O)c2n1 111896657 RPXKTDGGYLLCSI-UHFFFAOYSA-N 353.355 2.644 10 30 FFCC COCCNc1ccc(NCCOC)c2c1C(=O)c1ccccc1C2=O 5013108 ZHMICNLCSJUGKY-UHFFFAOYSA-N 354.406 2.579 10 30 FFCC CN(C)c1ccc(C(c2ccc(N(C)C)cc2)=c2ccc(=C=N)cc2)cc1 263584379 RFVXVCCNZVBOBZ-UHFFFAOYSA-N 355.485 2.986 10 30 FFCC COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3O)oc2c1 14436459 QXXWSXJTUHATSJ-UHFFFAOYSA-N 360.318 2.603 10 30 FFCC biogenic,in-vitro COc1ccc(N2CCN(C(=O)C=Cc3ccc4c(c3)OCO4)CC2)cc1 2265241363 LXFFLXZLJFRNNO-UHFFFAOYSA-N 366.417 2.786 10 30 FFCC CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)ccc1O 111860787 YSDKKYUWKXPOPQ-HEWTWTGNSA-N 374.378 2.514 10 30 FFCC COc1cc(C[C@@H]2COC(=O)/C2=C/c2cc(O)c(O)c(OC)c2)ccc1O 100128431 MFURLJXZEHWRBD-IAEDUXEVSA-N 372.373 2.620 10 30 FFCC CCN(CC)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 5846776 DVEXLUUDZOLLDZ-UHFFFAOYSA-N 364.445 2.924 10 30 FFCC COCCOCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 38652004 CGSFGQWGUXHDKE-UHFFFAOYSA-N 355.390 2.633 10 30 FFCC CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(S(=O)(=O)O)ccc1O 111860782 YSDKKYUWKXPOPQ-ZDBRSUKYSA-N 374.378 2.514 10 30 FFCC O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)c(O)c2O)c1O 257373146 ZYRIXANRVPNCIY-UHFFFAOYSA-N 360.731 2.825 10 30 FFCC COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(OC)cc1N 38171593 VASPCVYVNSSNGS-WUKNDPDISA-N 353.356 2.654 10 30 FFCC CCCC[C@@]1(CO)C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O 33608239 BZLRLKIDKINDQD-HXUWFJFHSA-N 354.406 2.856 10 30 FFCC COc1cc2c(cc1OC)C(=O)c1c(cc(OC)c(OC)c1OC)C2=O 105658735 HPDSLWHUBFZWLT-UHFFFAOYSA-N 358.346 2.505 10 30 FFCC biogenic CCOC(=O)c1cnn(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c1N 1035317 DJMMNIKVXBQCLD-UHFFFAOYSA-N 352.394 2.738 10 30 FFCC CN1CCN(c2ccc(CNC(=O)C3=Cc4ccccc4OC3)cc2)CC1 4362575 FIXUSHBTHHNRDY-UHFFFAOYSA-N 363.461 2.531 10 30 FFCC CCCC[C@]1(CO)C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O 33608241 BZLRLKIDKINDQD-FQEVSTJZSA-N 354.406 2.856 10 30 FFCC CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)O)cc1 111479582 XLDKMEQHSAZJBZ-ZDBRSUKYSA-N 358.379 2.808 10 30 FFCC CCn1nc(C)cc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1C 3129601 LAJNPBGTUNSKGJ-UHFFFAOYSA-N 351.417 2.523 10 30 FFCC Cc1cc(S(=O)(=O)O)cc2ccc(C3C(=O)c4ccccc4C3=O)nc12 111894517 ODOBCVCFKQREFX-UHFFFAOYSA-N 367.382 2.953 10 30 FFCC CSc1ccccc1/N=N/[C@H]1C(=O)NN=C1C1CCN(C(C)=O)CC1 100238916 BUCGYWVFAPDJSR-IGGDJGDASA-N 359.455 2.605 10 30 FFCC CCCCNC(=O)c1cc(NC)c2c(c1N)C(=O)c1ccccc1C2=O 5424223 UNEWTZKBSHBFEM-UHFFFAOYSA-N 351.406 2.616 10 30 FFCC COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(O)c2)cc1OC 3588981 FTDOXLKYCKOSHA-LSDHHAIUSA-N 358.390 2.689 10 30 FFCC biogenic CSc1ccccc1/N=N/[C@@H]1C(=O)NN=C1C1CCN(C(C)=O)CC1 100238917 BUCGYWVFAPDJSR-RJCBAWPRSA-N 359.455 2.605 10 30 FFCC COc1cc(C[C@H]2COC(=O)/C2=C/c2cc(O)c(O)c(OC)c2)ccc1O 100128434 MFURLJXZEHWRBD-VYAXBHEWSA-N 372.373 2.620 10 30 FFCC Cc1cc(NCCC[N+](C)(C)C)c2c(c1N)C(=O)c1ccccc1C2=O 143754649 MYLMAALWYOYEPB-UHFFFAOYSA-O 352.458 2.861 10 30 FFCC O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)O)ccc2n1 100363389 GOGLOAZETACXSR-UHFFFAOYSA-N 353.355 2.644 10 30 FFCC CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1 43505221 SRSZLPFOMCNNKV-VHEBQXMUSA-N 362.411 2.531 10 30 FFCC COC(CN(C)C1=NC(=O)C(=Cc2ccc(SC)cc2)S1)OC 2265279538 KECOYUIVQBEBHB-UHFFFAOYSA-N 352.481 2.930 10 30 FFCC