64725 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 16 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 29 29 29 30 30 30 31 31 31 32 32 32 35 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 51 51 52 52 53 53 53 54 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 66 19 21 20 22 27 28 33 87 34 88 33 34 35 36 37 39 38 40 19 23 27 20 24 28 25 35 85 26 36 86 51 53 107 52 54 108 25 67 26 68 23 29 30 24 31 32 33 69 34 70 27 71 28 72 73 74 75 76 77 78 79 80 81 82 83 84 37 38 89 90 91 92 41 43 42 44 45 93 46 94 47 95 48 96 49 97 50 98 49 99 50 100 101 102 52 103 104 105 106 55 109 110 56 111 112 57 59 58 60 61 113 62 114 63 115 64 116 65 117 66 118 65 119 66 120 121 122 1 1 1 1 2 2 1 1 1 1 2 2 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 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 19 1 13 25 67 1 1 20 2 14 26 68 1 1 23 13 33 21 69 2 1 24 14 34 22 70 2 1 25 15 19 27 71 1 1 26 16 20 28 72 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 15.6859 15.6859 13.0209 13.0209 15.3258 15.3258 16.9731 16.9731 11.7937 11.7937 10.3824 10.3824 14.7349 14.7349 13.0209 13.0209 3.135 2.269 14.7349 14.7349 16.2737 16.2737 15.6859 15.6859 13.7266 13.7266 13.7266 13.7266 17.0827 17.0827 17.0827 17.0827 15.9949 15.9949 12.0545 12.0545 11.3488 11.3488 9.6767 9.6767 8.7102 9.9375 9.9375 8.7102 8.0046 9.2319 9.2319 8.0046 8.2654 8.2654 3.135 2.269 4.001 1.403 4.001 1.403 3.135 2.269 4.8671 0.5369 3.135 2.269 4.8671 0.5369 4.001 1.403 14.6036 14.6036 15.2475 15.2475 13.1535 13.1535 17.4471 17.5843 16.7183 16.7183 17.5843 17.4471 17.4471 17.5843 16.7183 16.7183 17.5843 17.4471 13.1826 13.1826 15.5174 15.5174 11.8574 11.0879 11.8574 11.0879 8.5486 10.5367 10.5367 8.5486 7.4054 9.3936 9.3936 7.4054 7.8279 7.8279 3.3471 3.7456 2.0569 1.6584 2.5981 2.8059 4.2131 4.6116 1.1909 0.7924 2.5981 2.8059 5.404 0 2.5981 2.8059 5.404 0 4.001 1.403 13.3848 3.9019 11.3631 1.8802 10.0726 0.5897 10.6078 1.1249 12.5663 3.0833 13.9834 4.5005 12.0758 2.5929 13.7885 4.3056 9.7322 7.2322 13.0758 3.5929 12.5758 3.0929 11.7668 2.2839 13.0799 3.597 12.0716 2.5887 13.1636 11.988 3.6807 2.5051 10.8157 1.3328 13.5317 4.0487 14.2402 4.7573 14.6919 5.209 14.4351 6.1744 15.6573 4.9522 15.1437 6.883 16.3659 5.6608 16.1091 6.6261 8.7322 8.2322 10.2322 6.7322 11.2322 5.7322 11.7322 5.2322 11.7322 5.2322 12.7322 4.2322 12.7322 4.2322 13.2322 3.7322 13.9156 4.4327 11.3284 1.8454 12.8433 3.3603 12.662 13.528 13.6652 11.4864 11.6236 12.4896 3.1791 4.0451 4.1822 2.0035 2.1407 3.0067 14.387 4.9041 9.4829 0 14.5948 14.8027 5.1119 5.3198 13.8366 6.3336 15.8166 4.3536 14.9844 7.4815 16.9644 5.5015 16.5484 7.0654 8.1496 8.8399 8.8148 8.1246 10.0422 6.9222 9.6496 10.3399 7.3148 6.6246 11.4222 5.5422 11.4222 5.5422 13.0422 3.9222 13.0422 3.9222 13.8522 3.1122 6 6 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 20 23 24 25 26 39 39 40 40 41 42 43 44 45 46 47 48 55 55 56 56 57 58 59 60 61 62 63 64 67 68 33 34 15 16 41 43 42 44 45 46 47 48 49 50 49 50 57 59 58 60 61 62 63 64 65 66 65 66 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC0060000000000000000000000058B162C000003060C180058B000000015400001E04100800000C2CE5D806B20E83C00608880221D21802820800602010088881CE0C880E663AA4B13F977828E4D611B8A80790C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-bis(phenylmethyl)ethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>&apos;-dibenzylethane-1,2-diamine;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N'-bis(phenylmethyl)ethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-(2-phenoxyethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-[2-(benzylamino)ethyl]amine;(2S,5R,6R)-7-keto-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BBTOYUUSUQNIIY-ANPZCEIESA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 940.34993435 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C48H56N6O10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 941.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 940.34993435 66 6 6 0 0 0 0 0 3 -1