56842108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 7 8 9 10 12 17 14 16 14 17 13 18 15 18 19 53 54 24 63 64 13 14 34 15 35 19 16 36 37 38 20 21 22 23 39 40 41 42 43 44 45 46 47 48 49 50 51 52 25 26 27 28 55 56 57 58 59 60 61 62 29 30 31 65 32 66 33 67 33 68 69 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 2 13 14 34 3 1 13 5 12 15 35 1 1 14 3 4 12 19 1 1 15 6 13 16 36 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 7.1706 3.9157 4.5725 5.3095 1.8942 1.8942 6.3045 7.6706 6.6706 8.0366 5.5858 3.7065 2.8404 4.5725 2.8404 3.7065 4.9044 1.3106 5.4385 4.7999 5.8179 0.5016 0.5016 4.7198 3.8538 4.2198 5.2198 3.8538 4.7198 2.9877 4.7198 2.9877 3.8538 3.2053 2.7505 2.7505 4.105 3.3079 5.837 5.04 4.1833 4.735 5.4165 5.5658 6.3843 6.0701 0.866 0 0.1372 0.1372 0 0.866 8.5735 8.0366 3.6417 3.2432 4.7567 3.9098 3.6828 4.6828 5.5298 5.7567 5.5858 6.1227 5.2567 2.4508 5.2567 2.4508 3.8538 3.686 1.7142 4.186 2.5189 2.8813 4.4907 3.186 2.82 4.552 4.186 11.7782 2.686 3.186 3.186 4.186 4.686 1.6111 3.686 3.686 0.6166 1.2044 4.2738 3.0982 11.2782 10.7782 12.1443 10.4122 9.7782 9.2782 9.2782 8.2782 8.2782 7.7782 2.3209 2.3408 5.0312 5.1609 5.1609 4.1609 4.1609 0.6814 0 0.5518 0.638 0.9522 1.7708 4.7754 4.6382 3.7722 3.5998 2.7338 2.5966 3.876 4.806 11.3608 10.6706 12.4543 12.6812 11.8343 10.1022 9.8753 10.7222 12.3982 11.4682 9.5882 9.5882 7.9682 7.9682 7.1582 3 5 6 5 8 8 8 8 8 8 12 13 14 15 28 28 29 30 31 32 2 35 19 36 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00400000000000000000000000000122400000344000000000000048010000001E00104000000C9CA19802320880400400800220420030020000200000088800000088192022809111A220002590000E8807D0E0CC0E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-propan-2-amine;[(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-2-propanamine;sulfamic acid [(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenylpropan-2-amine;[(1<I>R</I>,6<I>S</I>,9<I>R</I>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-6-yl]methyl sulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenylpropan-2-amine;[(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-1-phenyl-propan-2-amine;[(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1,1-dimethyl-2-phenyl-ethyl)amine;sulfamic acid [(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H21NO8S.C10H15N/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10(2,11)8-9-6-4-3-5-7-9/h7-9H,5-6H2,1-4H3,(H2,13,14,15);3-7H,8,11H2,1-2H3/t7-,8-,9?,12+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWDLDBWXTVILPC-QGGVPXFVSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.21923728 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H36N2O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C.CC(C)(CC1=CC=CC=C1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(O[C@@H]2CO[C@@]3(C([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C.CC(C)(CC1=CC=CC=C1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.21923728 33 4 3 1 0 0 0 0 2 -1