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Showing structure for CHEM015561: N-(2-Ethylhexyl)-7-methyloctanamide
15334712 -OEChem-10101914563D 54 53 0 1 0 0 0 0 0999 V2000 0.9016 0.3058 -1.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -1.3460 -0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.7099 0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9900 0.6171 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -1.0912 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -1.8187 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 1.8538 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -0.0445 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 -0.8468 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -0.5977 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -0.3124 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6802 0.1924 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 3.1438 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -1.1015 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -3.1824 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -0.6174 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9419 -0.4127 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 1.6489 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 4.3194 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -0.5699 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 0.8243 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 0.4891 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -2.0017 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -0.3127 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -1.5236 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -1.9126 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.7038 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 1.9694 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 0.9898 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -0.0310 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -1.8937 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 -0.8382 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 -1.6430 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 -0.6056 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 0.7469 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -0.3662 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8014 0.1773 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -2.1245 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 3.3604 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 3.0193 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.0142 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -2.1635 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -3.6177 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -3.8763 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -3.1163 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8333 0.1466 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0705 -1.4502 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 -0.4053 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 1.7186 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 2.1925 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 2.1792 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 4.1458 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 5.2329 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 4.4867 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 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 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15334712 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 18 69 5 23 33 60 12 61 63 51 34 25 6 45 22 67 48 49 28 44 20 70 15 37 10 58 17 64 7 35 19 59 39 26 52 21 14 72 55 11 38 68 8 57 13 53 29 50 56 16 42 71 54 62 66 46 31 9 43 40 2 32 24 41 47 30 4 3 65 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 14 0.06 16 0.57 2 -0.73 38 0.37 5 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 15 hydrophobe 1 19 hydrophobe 1 2 donor 3 12 17 18 hydrophobe 3 8 10 12 hydrophobe 3 9 11 14 hydrophobe 5 3 4 6 7 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00E9FD3800000001 > <PUBCHEM_MMFF94_ENERGY> 10.3519 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.016 > <PUBCHEM_SHAPE_FINGERPRINT> 125118 31 18272938194304689657 12596602 18 18334858329599012971 12616971 3 18202272602792176959 13167372 99 18272371923919204481 13533116 47 18333450932507445098 13785724 45 18126571115820129422 13878862 14 18339623612398123885 14251764 38 18342746187025043993 14251764 75 17977665643208108444 14347332 77 8285939951364869151 14429380 56 18340756118697565957 15348495 7 18333734645689722443 15475509 35 17023168393792090826 17810953 82 18341613784437332164 19427546 62 18343303712033752911 20281389 69 18408887322389675677 20645477 70 9871477521407725220 21150785 3 8141787409753016867 21315763 129 18340486660638487233 21315763 28 18341331120287027715 21315764 268 18335416851214623133 21641784 216 15697735752464903979 31174 14 18334282181342835990 33382 64 11097850787816796261 465052 167 12757147969821696658 5104073 3 18335994146675025691 6025842 7 9295287253423160778 68570916 9 18271805774663793807 8988823 20 18409448085355638238 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 19.06 3.56 1.05 41.04 4.1 0.1 0.47 -5.79 -8.89 -0.65 -0.69 -0.14 -0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.668 > <PUBCHEM_SHAPE_VOLUME> 240.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015561: N-(2-Ethylhexyl)-7-methyloctanamide
