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Showing structure for CHEM011420: 1-Lauryl-2-Pyrrolidone
62459 -OEChem-10091912523D 49 49 0 0 0 0 0 0 0999 V2000 5.6541 2.0616 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -0.2101 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.1156 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -0.1146 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -0.0372 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 -0.0992 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -1.4832 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 0.0086 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 -1.1469 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -0.0170 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 0.2965 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.0166 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 0.8686 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -0.0836 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -0.0331 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4593 -0.0589 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7745 0.0670 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9708 0.0804 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 -0.9425 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 0.8207 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 0.7293 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -1.0244 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -0.8654 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 0.8944 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -1.0398 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 0.7171 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 -2.2142 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.8377 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.9369 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -0.8182 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7554 -1.1983 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5115 -1.8263 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -0.9239 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 0.8357 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 0.3496 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 0.8429 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 0.9454 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -0.8145 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 -1.0169 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 0.7376 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 -0.8784 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 0.8801 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 -0.9921 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 0.7655 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8756 -0.7684 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7738 0.9901 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9163 0.9256 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0194 -0.8428 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8999 0.1693 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62459 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 56 65 135 50 37 97 94 9 87 20 145 44 7 74 67 141 21 24 90 111 75 23 116 62 64 91 12 106 119 33 131 17 2 121 157 4 63 8 132 88 128 144 35 11 40 6 25 99 115 147 138 148 86 68 38 78 28 124 58 54 151 156 165 70 110 73 105 31 109 5 29 3 14 92 143 108 93 30 154 103 146 60 13 26 142 16 34 137 42 134 163 85 53 161 22 59 69 15 127 153 43 95 102 125 36 117 57 27 140 101 77 72 51 10 113 61 164 39 76 71 114 107 19 46 89 48 104 133 130 98 32 81 79 166 41 84 49 100 112 129 120 66 52 122 55 47 136 45 123 83 159 139 82 126 150 118 80 158 160 155 162 152 96 149 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 11 0.06 13 0.57 2 -0.66 3 0.3 7 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 18 hydrophobe 5 2 7 9 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000F3FB00000001 > <PUBCHEM_MMFF94_ENERGY> 4.2665 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 127 9078530618109731602 11315181 36 12679461994296969023 11638347 137 18334013869665836706 13533116 47 18337106779554757482 13885169 127 17603864473770949573 14123256 10 14764348232569996331 14251764 18 17203611484804311457 14251764 46 17312823775193162859 155225 1 15554159355673674986 15690457 1 17385443237412078811 15716309 27 18413106169568929719 16120349 18 18201434809460536433 20281389 69 17918272047677372856 20621476 8 16298103181991381871 21095086 128 13190342379487128857 21150785 3 10015864280017735199 21360442 33 12606866704249896476 21362267 313 17773604824009288403 22224240 67 18410012144017497799 22956985 138 14492687394060317632 23035841 295 15430037669350941227 232437 2 13190344574605917673 23521765 1 18413671310177081487 246663 6 15285360613669266383 28498 318 14851601072834851867 33532 11 15574708080375402978 33684 2 15267062536917650471 5283156 175 18113618971854824141 5758199 1 15339122334300337863 59682541 35 17703790345324197819 8209 1 11887954350573969431 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 32.07 1.03 0.91 47.96 0.17 0.02 -0.49 -8.61 -2.53 -0.1 -0.19 0 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 676.99 > <PUBCHEM_SHAPE_VOLUME> 225.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011420: 1-Lauryl-2-Pyrrolidone
