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Showing structure for CHEM061063: N4-[1-Adamantyl(imino)methyl]-3,5-dimethylisoxazole-4-carboxamide
2739698 -OEChem-09192618433D 45 48 0 0 0 0 0 0 0999 V2000 -2.2057 2.2078 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -0.9517 -0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 2.1613 1.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 0.4821 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 -1.9407 0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 0.4228 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -1.4530 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -0.6501 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 0.8122 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -0.8119 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -0.0121 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 1.4436 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -1.8759 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.4222 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 0.3764 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 1.0563 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 1.0148 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -0.0044 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 0.2133 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -1.3348 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 1.3693 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 -2.1031 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -2.3297 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 -0.9579 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 1.5411 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -1.5628 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -0.5426 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -0.7275 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 0.8355 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 2.3453 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 1.7792 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -2.3515 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -2.6228 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -0.1235 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.8718 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 1.2497 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -0.0594 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 2.6525 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 2.5348 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 2.0887 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 1.8760 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 1.0679 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.5060 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.9757 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 -2.4707 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 16 2 0 0 0 0 4 17 1 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2739698 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 18 10 17 7 5 3 16 11 12 14 9 22 6 15 21 8 13 20 19 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 16 0.44 17 0.87 18 -0.09 19 -0.04 2 -0.02 20 0.11 21 0.18 22 0.18 3 -0.85 38 0.4 39 0.4 4 -0.66 5 -0.41 6 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 5 2 5 18 19 20 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0029CDF200000004 > <PUBCHEM_MMFF94_ENERGY> 53.4258 > <PUBCHEM_FEATURE_SELFOVERLAP> 58.247 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17846777416408904096 10498660 4 18407762529867009727 10616163 171 18337677511092165663 10759866 29 18114470041157794750 11552529 35 14332545899842610117 11578080 2 17387383866492215764 11796584 16 18261106344528532923 12236239 1 17676485043073023514 12363563 72 18131357409888395637 12553582 1 18341628004904783225 12707595 3 18131351942136669017 12788726 201 18340771438223775793 128620 24 17676493868798247989 13224815 77 18130791148414890902 13464513 79 17775004630812000908 13544653 18 17632858611752429737 14252887 29 17203613687832481292 14386348 63 18273214205212262531 14790565 3 17979360759778916337 15196674 1 18408321081858582291 15375358 24 18342454850396511847 15635459 17 18060425698530228486 15788980 27 17603867788562431705 15880784 105 16272203089643908239 16752209 62 18335975368682251513 18222031 100 17274819160047958445 18681886 176 18411139177995906724 19862831 5 17457782284350266737 200 152 17132111338750744909 20261772 1 17632573885395818710 20281475 54 18412830174727863081 20645477 70 18059576931235023516 20871999 31 18339649949105764965 21033648 29 16558739084143962779 21250096 35 18272932726014353257 2215653 11 18201715146597610821 23402539 116 18261384555229624957 23557571 272 18270956839495943480 23559900 14 18411983516488616262 239999 70 18202006555786217252 2871803 45 18413111645240794910 3004659 81 18186799137073716666 3680242 22 18262237694975604451 4214541 1 18333447638673658981 474 4 16299244573449707436 4921388 177 16153717565341474227 5104073 3 18343585105400044075 5281201 14 13407065960168979738 5283173 99 18336539409489398253 633830 44 15068625959011287077 67856867 119 18114178692120043700 9709674 26 18410579504327260599 > <PUBCHEM_SHAPE_MULTIPOLES> 426.07 10.47 2.09 1.22 7.02 0.19 -0.07 1.15 -1.94 1 0.28 -1.15 0.02 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 937.881 > <PUBCHEM_SHAPE_VOLUME> 224.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061063: N4-[1-Adamantyl(imino)methyl]-3,5-dimethylisoxazole-4-carboxamide
