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Showing structure for CHEM042642: 2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile
13633741 -OEChem-10101914383D 38 40 0 1 0 0 0 0 0999 V2000 0.1672 -3.7549 -0.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -1.1397 2.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -1.4740 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0380 -0.2696 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -2.0927 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -2.6340 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.5952 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 0.8244 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 0.3332 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -0.7409 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.2047 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 0.8931 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 1.3307 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 0.2618 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 2.1842 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 1.4330 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 2.3101 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 0.8017 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 2.7369 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 1.3872 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -1.2257 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -1.8890 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -1.7262 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -2.8561 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -2.5074 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -4.0355 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -4.1033 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -3.6655 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 0.8117 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 0.9938 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 1.0141 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -0.1814 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 2.5170 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 1.8987 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 2.7385 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 0.7674 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 3.4989 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 1.8099 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 10 3 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 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13633741 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 7 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.9 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 28 0.36 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.49 6 0.27 7 0.27 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 5 6 7 rings 6 8 11 13 15 17 19 rings 6 9 12 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00D008CD00000001 > <PUBCHEM_MMFF94_ENERGY> 75.8473 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17545940104379201652 11101153 10 17545623162491716790 11578080 2 13998270033840357372 11640471 11 17898550214968676376 11833330 49 17330260088105202276 121448 382 17915449708813700437 12326174 3 18116140070117595545 12643181 29 18340773732891346076 12788726 201 17543338814918826786 13132413 78 17696478381775982508 13134695 92 18047473318194366991 13149001 5 17899161354613291395 13681431 1 18049448041162228958 13911987 19 17758716297775835606 14004458 79 17475517651624510310 14617773 55 17393019048183277516 14817 1 15663040374644063922 14863182 85 17411850216518741079 14955137 171 17627257583466893839 15906896 17 17754455973463517538 16752209 62 17905875234526024446 16945 1 18267027163035550356 1813 80 17764026870038563875 18785283 64 18264507129771830961 19765921 60 17846790623586638489 20510252 161 17765713907295840012 20600515 1 17389957647139843522 21285901 2 16327369655654982149 21524375 3 18115864264413767509 22112679 90 16392719764642906348 2255824 54 18270400469220942479 22907989 373 17620765311102799076 23419403 2 17611235586047399794 23526113 38 17535216387111029043 23557571 272 17191225747952425152 23559900 14 18196645199813660613 25222932 49 15328343933266272077 2748010 2 18192456227271747270 298252 57 18265887132676001536 350125 39 18339092599721047990 458136 41 18340223950347200801 576247 118 17615965508960445935 6442390 28 18054255351191874875 7364860 26 18268988687658829661 81228 2 17475246072389579778 84936 182 18202560653174335753 84936 31 18340478959371540757 > <PUBCHEM_SHAPE_MULTIPOLES> 401.63 4.67 3.98 1.73 3.02 3.95 0.81 -4.7 -0.61 -2.97 -1.17 0.12 -0.05 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.159 > <PUBCHEM_SHAPE_VOLUME> 214.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042642: 2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile
