smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NC(=O)CCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 26938677 AQPXGIUIYAOGLH-UHFFFAOYSA-N 355.441 4.940 10 30 FJCC CN(C)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 2265279794 WPTKZYWBXZTWHJ-UHFFFAOYSA-N 367.452 4.587 10 30 FJCC CCc1cc(Cc2cc(Cc3ccc(N)cc3)ccc2N)cc(CC)c1N 33611076 OBHZIYINRONOGB-UHFFFAOYSA-N 359.517 4.740 10 30 FJCC Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(O)c(C(=O)O)cc2ccccc12 6071184 XGIFPIXDLFQMOU-FMQUCBEESA-N 351.318 4.876 10 30 FJCC O=C1c2ccc(-c3ccccc3)cc2C(=O)[C@H]1c1nc2ccccc2cc1O 100488047 SEMBXXDVPHSLRG-NRFANRHFSA-N 365.388 4.770 10 30 FJCC COc1ccc(C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 2265276885 JPOZTFBVRRCSPW-UHFFFAOYSA-N 354.409 4.530 10 30 FJCC CC(C)(C)OC(=O)n1cc(C=C2C(=O)Nc3ccccc32)c2ccccc21 2265276366 CZZCRIAMXUDJIZ-UHFFFAOYSA-N 360.413 4.917 10 30 FJCC O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)Nc1ccccc1 1034193 GQXWMVQOTHUROQ-UHFFFAOYSA-N 352.246 4.601 10 30 FJCC COC(=O)c1ccccc1/N=N/Nc1cc(OC)cc(C(F)(F)F)c1 4377262 AMBSMYVNJIRHGB-UHFFFAOYSA-N 353.300 4.611 10 30 FJCC O=C1Nc2ccccc2/C1=C/c1cccn1-c1ccc(C(F)(F)F)cc1 4364500 DHCUSFXCBZAYRM-ATVHPVEESA-N 354.331 4.989 10 30 FJCC COc1ccc(C=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc1OC 2265279828 VHTXPNNVNIEXOD-UHFFFAOYSA-N 364.445 4.536 10 30 FJCC CCCC[C@@H](CC)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 38646719 MXZJNSQLKYADNZ-CQSZACIVSA-N 351.446 4.796 10 30 FJCC CCN(CC)c1ccc(/N=N/[C@H]2c3cc([N+](=O)[O-])ccc3N(C)N2C)cc1 201324511 HNPNGZWBXGRYGE-UOFXHNCJSA-N 368.441 4.520 10 30 FJCC Cc1cc(C(=O)O)c(C)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1035058 VCDFFGZZRQPUDT-UHFFFAOYSA-N 351.246 4.830 10 30 FJCC CCCCCCN(C)c1cc(CO)c(N(C)CCCCCC)cc1CO 96330660 LBTKYNVYYJTOAJ-UHFFFAOYSA-N 364.574 4.704 10 30 FJCC CCc1cc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc(CC)c1N 33611075 DHBSKKSIHAPCJU-UHFFFAOYSA-N 359.517 4.740 10 30 FJCC CC(=O)Nc1cccc2ccc(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c12 585139093 ISAZTQJZHRJXJI-QZQOTICOSA-N 350.334 4.827 10 30 FJCC Cc1ccc(N2C(=O)C=C(Sc3ccc(C(C)(C)C)cc3)C2=O)cc1 1041367 LWOATJYYCZJOEP-UHFFFAOYSA-N 351.471 4.842 10 30 FJCC O=C1Nc2ccccc2C1=Cc1cccn1-c1ccc(OC(F)(F)F)cc1 2265276867 DSKGLNGWHMOQJN-UHFFFAOYSA-N 370.330 4.869 10 30 FJCC CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1C 1046815 WHDTWTMUQYZVPK-UHFFFAOYSA-N 350.374 4.538 10 30 FJCC Cc1ccc(C)n1-c1ccc([C@]2(O)CCSc3ccc(F)cc32)cc1 1029659 WZRUBVQSCKQUBT-OAQYLSRUSA-N 353.462 4.965 10 30 FJCC CC(C)CNc1ccc(NCC(C)C)c2c1C(=O)c1ccccc1C2=O 5424062 AWGCJODNVVGFRV-UHFFFAOYSA-N 350.462 4.598 10 30 FJCC CCNc1cc(NC(C)=O)c(/N=N/c2nnc(SCC)s2)cc1C 111417389 YVYGGPFQLVAPMM-VHEBQXMUSA-N 364.500 4.764 10 30 FJCC CCOc1ccc(/N=N/c2c(O)ccc3ccccc23)c(S(=O)(=O)O)c1 38171769 GYUCPHADCMHLGJ-FMQUCBEESA-N 372.402 4.606 10 30 FJCC O=C1c2ccc(-c3ccccc3)cc2C(=O)[C@@H]1c1nc2ccccc2cc1O 100488045 SEMBXXDVPHSLRG-OAQYLSRUSA-N 365.388 4.770 10 30 FJCC CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 111400479 MFYFEVIZGWMADM-QZQOTICOSA-N 356.450 4.543 10 30 FJCC CCN(CC)c1ccc(/N=N/[C@@H]2c3cc([N+](=O)[O-])ccc3N(C)N2C)cc1 201324472 HNPNGZWBXGRYGE-GEXZYOHASA-N 368.441 4.520 10 30 FJCC O=C1Nc2ccccc2/C1=C/c1cccn1-c1ccc(OC(F)(F)F)cc1 13469242 DSKGLNGWHMOQJN-ATVHPVEESA-N 370.330 4.869 10 30 FJCC CN(C)c1ccc(C(C#N)(c2ccc(N(C)C)cc2)c2ccccc2F)cc1 118800552 JSKJHDUZGFEOBX-UHFFFAOYSA-N 373.475 4.816 10 30 FJCC O=C1C(=CNc2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccccc1 2265276356 BOYNNPDUKHAALX-UHFFFAOYSA-N 365.742 4.601 10 30 FJCC COc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(C(=O)O)cc2ccccc12 5999046 BPKGQYUDMVTNRG-FMQUCBEESA-N 367.317 4.576 10 30 FJCC C[N+](C)(C)c1ccc2ccc(O)c(/N=N\c3ccc(N)cc3[N+](=O)[O-])c2c1 38171459 ACJZSAIXKMKOEZ-UHFFFAOYSA-O 366.401 4.648 10 30 FJCC COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/Cl 6069794 AZPGMBMWDRHSAG-NBRVCOCJSA-N 368.802 4.903 10 30 FJCC COC(=O)c1sc2nccc(Nc3ccc(OC(C)C)cc3C)c2c1N 642881968 MWBDUQPFRPFAIX-UHFFFAOYSA-N 371.462 4.504 10 30 FJCC O=C(CSC1=NCCc2ccccc21)c1ccc(Cl)c(Cl)c1 4362978 LWTCOLNPZYZBTM-UHFFFAOYSA-N 350.270 4.912 10 30 FJCC CCCC[C@@H](CC)Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 5822167 HLWZIPJMZTXXSF-CYBMUJFWSA-N 352.430 4.632 10 30 FJCC CC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc([N+](=O)[O-])ccc3O)c12 111866883 IIDKVSFYSHLRDX-QZQOTICOSA-N 366.333 4.533 10 30 FJCC CCCC[C@H](CC)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O 38646724 MXZJNSQLKYADNZ-AWEZNQCLSA-N 351.446 4.796 10 30 FJCC CC(C)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc(Cl)ccc21 1047601 AGHBCTGRXVPHHY-UHFFFAOYSA-N 354.844 4.787 10 30 FJCC CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)C(F)(F)F 32217930 UMONLFZBRKCYGG-UHFFFAOYSA-N 359.391 4.628 10 30 FJCC CCN(CC)c1ccc(/N=N\c2sc3cc(OC)ccc3[n+]2C)cc1 5139430 GJRGPTNWRGHBIQ-UHFFFAOYSA-N 355.487 4.996 10 30 FJCC CCN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)cc2)SC1=S 2265241367 BEPVEHGWZIEIPO-UHFFFAOYSA-N 373.474 4.626 10 30 FJCC O=C1C(=CNc2cccc(Cl)c2)C(C(F)(F)F)=NN1c1ccccc1 2265276410 MXLLOFSHBBOLBU-UHFFFAOYSA-N 365.742 4.601 10 30 FJCC CC(=O)Nc1cccc2ccc(O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)c12 299754831 WXJPNGWOIIZTRA-QZQOTICOSA-N 366.333 4.533 10 30 FJCC Cc1ccc(-n2c(S)nnc2-c2ccc(-n3c(C)ccc3C)cc2)cc1 1043401 MYMRIMCAIXAKQW-UHFFFAOYSA-N 360.486 4.939 10 30 FJCC CCCC[C@H](CC)Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 111487245 HLWZIPJMZTXXSF-ZDUSSCGKSA-N 352.430 4.632 10 30 FJCC CCN(CC)c1ccc(N=Nc2sc(C(=O)O)cc2[N+](=O)[O-])c(C)c1 256014696 YXYVSBATUPLSIE-UHFFFAOYSA-N 362.411 4.925 10 30 FJCC Cc1ccsc1/C=C/c1ccnc(Sc2ncc([N+](=O)[O-])s2)n1 4365975 QKYNACQSDJOLMV-NSCUHMNNSA-N 362.461 4.533 10 30 FJCC O=C1C(=CNc2ccccc2Cl)C(C(F)(F)F)=NN1c1ccccc1 2265276416 ONZFZMFZKZUYON-UHFFFAOYSA-N 365.742 4.601 10 30 FJCC CSc1ccc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)cc1 2265241359 IGUTZFUVJFZAAZ-UHFFFAOYSA-N 361.488 4.953 10 30 FJCC O=C1Nc2ccccc2C1=Cc1ccn(-c2ccc(Br)cc2)c1 2265276351 ZQIXZHFHERZVTI-UHFFFAOYSA-N 365.230 4.733 10 30 FJCC CCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)ccc1N(C#N)C#N 96331932 KZYDJDMRJAMPIZ-QZQOTICOSA-N 354.757 4.995 10 30 FJCC Cc1ccc(C)n1-c1ccc([C@@]2(O)CCSc3ccc(F)cc32)cc1 1029657 WZRUBVQSCKQUBT-NRFANRHFSA-N 353.462 4.965 10 30 FJCC Cc1ccc(/C=C2/SC(=S)N(CCc3ccc(Cl)cc3)C2=O)o1 1041410 UWLGHKJNHJBFCX-XNTDXEJSSA-N 363.891 4.685 10 30 FJCC