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Showing structure for CHEM043133: 1-(2-Ethylbutyl)cyclohexanecarbonitrile
44242684 -OEChem-10101914553D 37 37 0 0 0 0 0 0 0999 V2000 -0.8228 2.5718 -0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 0.0601 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 -0.2036 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -0.1724 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -0.8893 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -0.4542 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -0.1345 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -0.8479 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -1.0998 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 0.8359 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -1.2853 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 1.4689 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 1.8468 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 -1.6965 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -1.1123 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.5876 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 0.5716 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -1.1544 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -1.9237 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -0.6269 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -1.1131 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 0.8832 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -0.3914 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.6029 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 0.1243 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -2.1308 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -1.0013 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 1.3193 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 0.5664 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -0.7420 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -2.2050 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 2.7002 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 2.2360 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.4184 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -0.8354 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -2.3895 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -2.2004 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 3 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44242684 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 16 39 25 19 13 41 33 34 27 4 24 35 30 21 42 36 37 32 38 2 29 22 14 40 9 5 26 28 15 3 23 11 18 20 8 6 7 10 12 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 12 0.36 2 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 4 3 6 10 11 hydrophobe 6 2 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 02A316FC00000001 > <PUBCHEM_MMFF94_ENERGY> 23.8804 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.422 > <PUBCHEM_SHAPE_FINGERPRINT> 10989021 7 18412261735716495104 11578080 2 17773005683991908225 11769659 78 17917704755802139471 12932764 1 18343871013141868364 13024252 1 17386013806373511635 13296908 3 18187082879645258635 13764800 53 7925332074277006606 14115302 16 17346602945683658890 14250199 8 18334580157093430276 14993402 34 18200598119792443269 15775835 57 18201444726428973744 16945 1 18189623923804815029 18186145 218 17458617913319336207 19422 9 18273500099816017275 200 152 18113897147911977906 20361792 2 18411973685165979399 20645477 70 18409722980490203719 20671657 53 18114176394201406610 207724 885 18341331201564215831 21501502 16 18410299073196446952 21524375 3 17612590016853842357 23419403 2 13784145736478659633 23463225 33 18202285792378364166 23526113 38 17822562936555602457 23598291 2 18201167585084606492 2748010 2 18334847286784693132 45790113 50 18187661175332056324 58051976 100 18270403780487740191 7364860 26 18343582975803172208 77492 1 18059862808695487787 8030462 33 17895194355462277714 > <PUBCHEM_SHAPE_MULTIPOLES> 283.13 6.07 1.98 1.18 1.8 1.04 0.04 -2.49 -0.1 1.15 -0.36 -0.62 -0.17 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 549.786 > <PUBCHEM_SHAPE_VOLUME> 168.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043133: 1-(2-Ethylbutyl)cyclohexanecarbonitrile
