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Showing structure for CHEM045715: N-Desmethylcarboxy Terbinafine
188544 -OEChem-10101916383D 44 45 0 0 0 0 0 0 0999 V2000 -8.1325 -0.0272 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 0.8842 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 1.0426 -0.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 1.0928 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -0.1525 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 1.3608 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -0.3413 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 2.1379 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -1.2149 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 -0.6213 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 0.7212 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 1.9524 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.5870 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 1.3178 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -2.4461 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -2.6317 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -0.1639 2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0705 -2.1286 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.0056 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9068 0.1566 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -0.3504 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 0.1248 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -0.1317 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 2.4282 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.8506 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 3.1030 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 0.0521 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.1372 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 0.5985 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 2.7655 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 -1.7547 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.7455 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 2.3810 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -3.2614 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 -3.5906 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 0.9172 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 -0.3791 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 -0.6644 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1841 -2.4592 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -2.7122 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 -2.3890 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 1.5465 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -0.4173 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8268 0.4822 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 44 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 3 0 0 0 19 42 1 0 0 0 0 21 23 3 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188544 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 62 29 30 59 26 57 24 51 16 77 13 31 28 78 27 65 47 18 35 53 64 46 12 76 42 56 2 69 52 7 55 58 68 19 48 67 44 60 43 61 4 11 36 23 20 50 79 3 5 38 70 9 41 34 74 25 49 17 73 63 15 54 10 71 72 66 39 14 45 8 40 75 37 21 6 32 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.65 10 0.26 11 -0.15 12 -0.15 13 -0.15 14 0.41 15 -0.15 16 -0.15 19 -0.29 2 -0.57 20 0.66 21 -0.2 22 -0.09 23 -0.06 26 0.15 27 0.36 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.14 42 0.15 43 0.15 44 0.5 6 0.41 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 20 anion 3 10 17 18 hydrophobe 6 4 5 7 8 11 12 rings 6 5 7 9 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002E08000000001 > <PUBCHEM_MMFF94_ENERGY> 50.9271 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.682 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 14129058106675818037 10316853 100 18187368722873384458 10864689 126 18042405738175774339 12596602 18 18060140968305839819 12778500 126 17489871514443784818 13533116 47 18343866610800234056 13782708 43 17313104202746440451 14211702 104 18042976552509532099 14216079 64 18113900442700299351 14344974 204 17315657337946513531 14347424 109 18202281390316376192 14528608 73 9367351422560322125 15183329 4 15339120160825333619 15238133 3 15410888583563462758 15348495 7 18337390564769991417 15352257 5 18260832613641724339 15419008 91 17896017954191769221 15475509 35 17896025578233031330 1768 124 18411135883039014367 1979834 28 18202007611947518774 20281389 69 14045745906851307933 20397935 70 18413672405124781814 20554085 129 14836402510988345383 21623969 137 18409728469447527094 21781051 124 15936423233906376137 23016692 55 16515404062317826301 2303208 19 18040718065156738965 23522609 53 14201967740346367591 2748736 6 14045744798749765507 2767999 5 14261355756286621521 3004659 81 16732988626020044654 312425 54 18342182180540731651 3178227 256 18271234007495909552 3663271 9 17917712443798822179 439807 62 17386005014391210786 5104073 3 18271240513464105488 86090 222 18114187402203171490 > <PUBCHEM_SHAPE_MULTIPOLES> 456.61 23.4 2.33 1.48 34.96 0.96 0.37 6.41 8.1 -4.37 -0.02 0.22 -0.28 2.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 959.651 > <PUBCHEM_SHAPE_VOLUME> 256.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045715: N-Desmethylcarboxy Terbinafine
