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Showing structure for CHEM044743: octyl (R)-2-(4-chloro-2-methylphenoxy)propionate
6455325 -OEChem-10101915573D 49 49 0 1 0 0 0 0 0999 V2000 -7.1490 -2.8088 0.4816 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 0.6092 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 1.1768 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 0.7948 -1.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -0.1932 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 -0.3770 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 0.0307 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9645 -0.5274 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 0.2309 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 -0.6346 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 0.4136 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4711 -0.7459 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 1.0159 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5722 0.7900 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 2.2707 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 0.2574 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 0.6584 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -1.0916 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 -0.2897 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 2.0979 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -2.0396 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -1.6387 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 -1.0759 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 0.6628 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 0.4874 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -1.2584 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -0.8316 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 0.9090 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0082 0.3371 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 -1.4181 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -0.6269 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 1.1033 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 0.2464 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2473 -1.5117 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 1.2873 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -0.4764 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 -1.6342 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3973 -0.8231 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5470 0.1337 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 0.1471 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 2.2060 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 2.4444 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 3.1535 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 -1.4192 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1457 0.0211 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 2.4265 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 2.7205 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 2.2758 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 -3.0870 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6455325 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 72 27 48 76 10 6 78 16 56 43 71 54 32 33 68 31 23 67 51 11 69 34 47 17 41 18 58 14 70 15 22 3 36 46 45 64 63 52 49 8 25 66 35 73 65 50 13 19 24 28 5 62 59 2 77 42 44 30 21 29 9 37 26 61 57 12 53 20 38 55 74 60 39 75 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.18 11 0.28 13 0.34 14 0.66 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 0.14 21 -0.15 22 0.18 3 -0.36 4 -0.57 44 0.15 45 0.15 49 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 12 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 16 17 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0062801D00000001 > <PUBCHEM_MMFF94_ENERGY> 35.6018 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.467 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17346595266962349340 10299344 5 18259987072489191022 106641 1 15195285352688778351 11315181 36 18409450280078840129 12089408 11 18113620072068020004 12091667 2 16877944914800882125 13288520 33 18334295388356741029 13885169 127 18341050731599445880 14202775 3 18338802218396643330 14251764 18 18040997328969318114 14251764 46 18410292501595361901 14729087 3 9511463316638984854 15183329 4 16660359298952612826 15461852 350 18334582326647792964 15510794 2 17917714565707826142 155225 1 10447939364928929579 15690457 1 17967811653154806890 15716309 27 18411981369352861500 17093844 174 18273215275234229857 18335252 98 18273217496049014798 20721686 146 9871208119721851627 21150785 3 16153707627019239618 21267235 1 18335143137475651947 21315759 40 18187368702009736876 21362267 313 10159710067562426742 21792961 116 18187362174140034119 23035841 295 18408606967449850477 23522609 53 17897194388393783188 23559900 14 18343578538701496737 5104073 3 17273712969603488754 559249 180 18335139800444149631 59682541 35 17917989495486647778 5969126 39 16805598153541839892 67123 10 18408323290547529460 9953998 17 18059856155611824321 9980921 7 12247412168617269779 > <PUBCHEM_SHAPE_MULTIPOLES> 437.01 29.44 2.1 0.97 76.77 0.42 0.14 16.54 -6.76 -5.87 -0.49 0.13 -0.19 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.461 > <PUBCHEM_SHAPE_VOLUME> 263.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044743: octyl (R)-2-(4-chloro-2-methylphenoxy)propionate
