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Showing structure for CHEM059638: 2-(Methylsulfonyl)-3-(6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)acrylonitrile
5703327 -OEChem-09182618273D 35 37 0 0 0 0 0 0 0999 V2000 -0.1752 4.5329 0.1249 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -2.4160 -0.4773 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -3.1418 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -3.1157 0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 2.0465 -0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 2.3076 0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -0.9679 2.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 2.5977 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.7963 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 2.9041 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 4.0169 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 0.9773 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -0.2993 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -0.0686 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 -1.1364 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -0.4258 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -0.7342 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -1.4443 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -1.7526 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -1.5291 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -2.1076 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -1.0399 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 1.9714 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 2.6099 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 4.7132 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 4.0148 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.4842 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 0.0813 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -0.4695 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -1.7209 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -2.2693 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -2.2599 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -0.9833 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -0.8490 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -2.9006 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 22 3 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5703327 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 10 8 14 2 5 16 4 3 7 15 6 9 11 12 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.29 10 0.24 11 0.23 12 0.17 13 -0.11 14 0.05 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.21 20 0.11 21 -0.15 22 0.49 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 35 0.15 4 -0.65 5 0.05 6 -0.57 7 -0.56 8 0.26 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 7 acceptor 3 5 6 10 cation 5 1 5 8 10 11 rings 5 5 6 9 10 12 rings 6 14 16 17 18 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0057069F00000001 > <PUBCHEM_MMFF94_ENERGY> 52.1748 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.772 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 8861217707343048085 107951 10 17032510780542141178 10906281 52 18044088192507779752 11578080 2 17917702526455852296 116883 192 18341603824254581693 12363563 72 18409164437347398678 12553582 1 18338245945919381494 12788726 201 18335423417771056698 13004483 165 18268690810117872870 13140716 1 18410853265447437433 13681431 1 18045225096199520748 13911987 19 17465686867238500140 14844126 61 18265321816765682850 14866123 147 18050842226523567219 15042514 8 18266180522092191277 15906896 17 18045232535077336448 16752209 62 18191580856970411119 16945 1 18053090727591411644 19591789 44 17476075722595296901 20028762 73 18129657479693289317 20567600 347 17472705719514562389 20626108 58 17770473616124401431 20645476 183 17755036202429411140 20645477 70 17979343493640868263 21524375 3 17541100866116558856 21731516 1 18337684086924407714 2255824 54 17547574133244796325 23184049 29 18410284818189149748 23419403 2 16670710183168697176 23557571 272 18270950264169577514 23598288 3 18045529455088954190 23728640 28 18049437046246905170 238 59 17255113970305450303 283562 15 18122356932590769716 3027735 51 18057596565123668631 3091708 16 9351699900166322645 352729 6 17977119967322507628 43471831 8 17258211865765360340 6138700 20 16321474061380370494 81228 2 18261385620487321128 > <PUBCHEM_SHAPE_MULTIPOLES> 433.77 6.02 5.34 1.51 7.24 0.47 0.75 -0.84 -0.87 -7.29 -0.44 0.01 -1.16 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 916.732 > <PUBCHEM_SHAPE_VOLUME> 246 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059638: 2-(Methylsulfonyl)-3-(6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)acrylonitrile
