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Showing structure for CHEM044345: 3-(dodecylamino)propiononitrile
78499 -OEChem-10101915423D 47 46 0 0 0 0 0 0 0999 V2000 5.0655 0.5623 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 -0.7009 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 0.3768 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -0.4201 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 -0.5059 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 0.4610 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0169 0.3426 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -0.3838 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -0.4875 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 0.4998 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5762 0.3627 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -0.3028 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8278 -0.5135 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0951 0.3259 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.2239 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5106 0.6939 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 -0.0866 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 1.0339 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 1.0282 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -1.0382 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -1.1094 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -1.1235 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -1.1882 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 1.1620 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 1.0591 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 1.0383 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 0.9542 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -0.9964 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 -1.0712 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3119 -1.1302 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 -1.1537 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 1.1580 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 1.1504 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5635 1.0534 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5999 0.9726 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.9615 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.9401 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7955 -1.1379 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -1.1891 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 1.1601 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1748 0.9416 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1104 0.9885 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9770 -0.3204 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 -0.8846 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -0.8618 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 1.3439 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 1.3473 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 40 1 0 0 0 0 2 17 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78499 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 96 53 45 55 2 28 78 73 63 80 95 97 6 64 5 30 90 9 43 44 26 49 57 18 68 79 29 15 82 20 93 102 11 72 84 13 66 74 14 71 36 17 10 46 37 99 61 65 38 85 101 89 25 103 81 31 48 67 33 40 69 98 21 70 3 32 62 19 58 24 83 75 23 60 4 35 100 77 59 8 86 76 16 91 56 12 54 92 47 50 88 39 22 51 34 27 94 42 41 87 7 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.9 12 0.27 15 0.27 16 0.2 17 0.36 2 -0.56 40 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 14 hydrophobe 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000132A300000001 > <PUBCHEM_MMFF94_ENERGY> -6.4571 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410856559645070828 14251764 18 18410855451559365409 14251764 46 17894349982187680835 155225 1 10159689206854009362 22224240 67 17676487263107132475 232437 2 18335138695698804523 23521765 1 18341895194640646149 23581129 1 18409449184756236294 33684 2 18410855460128161794 67123 10 18410856572524691461 8209 1 18410856563934756869 > <PUBCHEM_SHAPE_MULTIPOLES> 339.89 37.58 0.81 0.61 1.05 0 0 -1.25 0.88 0.1 0 -0.07 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 611.833 > <PUBCHEM_SHAPE_VOLUME> 215.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044345: 3-(dodecylamino)propiononitrile
