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Showing structure for CHEM060345: 3-[(2,4-Dichlorobenzyl)sulfonyl]-1,5-dimethyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyridazin-4-one
2801226 -OEChem-09192607303D 36 38 0 0 0 0 0 0 0999 V2000 2.9130 0.7786 2.5265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -1.2039 -0.2960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -0.1535 -0.0964 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -0.7821 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 -0.9433 -1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -2.3543 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 2.1123 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 1.9210 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -1.5771 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 -0.5237 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 0.5893 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -0.0574 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 1.1870 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 0.9520 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 0.5925 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.4247 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 0.6930 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 3.4529 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 0.3749 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 0.2568 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -2.8929 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.1809 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -0.2990 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.5179 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 1.7243 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 1.8872 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 1.5278 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 3.7491 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 3.4611 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 4.1295 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 0.4216 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 -2.9365 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 -3.6813 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5096 -3.0463 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 -0.3526 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 -0.5566 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2801226 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 18 17 27 24 21 29 26 20 25 23 11 22 8 10 7 14 5 28 6 19 12 2 15 30 31 4 3 9 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.51 11 0.23 12 -0.09 13 0.25 14 -0.24 15 -0.14 16 0.72 17 0.47 18 0.26 19 0.18 2 -0.18 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.18 27 0.06 3 1.26 31 0.15 35 0.15 36 0.15 4 -0.65 5 -0.65 6 -0.57 7 0.31 8 -0.71 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 7 8 11 12 14 rings 6 15 19 20 22 23 24 rings 6 9 10 12 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 002ABE4A00000001 > <PUBCHEM_MMFF94_ENERGY> 50.4553 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.709 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17988349452456383242 10319926 262 18270102553499592424 10369192 42 17554872636371937752 10411042 1 18193560189356579927 10595046 47 18260835921161804668 11056379 131 18408323268207646653 11315181 36 18187087252075037876 11524674 6 17060339625925573855 11545043 162 18272367560147990232 11796584 16 18268712702399572006 12107183 9 17611739007996659288 12166972 35 17386570301181199591 12236239 1 17603305946853049636 12390115 104 18127699219287957025 12403259 415 17989199339836374816 12596602 18 17313112998232814214 13167823 11 18187083957882431938 13288520 33 18410295813036285263 13402501 40 18131073731683386542 13583140 156 17917985058284251774 13675066 3 17989200460785681692 13782708 43 17846778537511945702 13862211 1 18338797939880696727 14251751 18 18343022207593202726 14294032 229 17970343720912466813 15042514 8 18337393854931386627 15183329 4 17240486884624054018 16752209 62 18260543446183070258 17138139 8 17169824720332342803 17349148 13 17749391489836010215 17844677 252 18411705387497482176 18681886 176 18260829345524611120 18927931 339 18410015442367518111 19489759 90 18411982433834954764 200 152 16298382461480240069 20645477 70 14418403370174508008 21033648 144 15338250451523164688 21033648 29 17560221562428719752 21033650 10 18046373876024870948 21065201 7 18412257312016302960 21267235 1 18261960738715932387 21623969 137 17132117940184174510 21792961 116 17703516507157749972 2297311 6 18411705391364713757 23175994 123 17275387607580553009 23402539 116 18409445903886616655 23557571 272 18271812280610858421 23559900 14 18413105043754598572 26918003 58 16988844977862122826 3004659 81 17968092070482710478 335352 9 18409166611117523205 4214541 1 18410013208615395316 5104073 3 18342745164463592561 5265222 85 18270687580065313750 559249 180 18261391105118022334 59755656 215 18339922615019973895 602551 16 18410571803761765082 7495541 125 17846217795582794064 > <PUBCHEM_SHAPE_MULTIPOLES> 463.97 13.98 2.46 1.29 10.06 0.41 0.56 -5.24 -0.81 -4.81 -0.07 2 0.18 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 979.073 > <PUBCHEM_SHAPE_VOLUME> 265.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060345: 3-[(2,4-Dichlorobenzyl)sulfonyl]-1,5-dimethyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyridazin-4-one
