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Showing structure for CHEM061059: N1-(3-Methoxypropyl)-2-{[5-(4-methoxyphenyl)-2-thienyl]methylidene}hydrazine-1-carbothioamide
9580616 -OEChem-09192618383D 45 46 0 0 0 0 0 0 0999 V2000 1.6120 -1.1664 -0.7218 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -2.8967 -0.8761 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 2.7472 -0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 0.7166 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -0.8746 0.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -2.0393 -0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -1.2437 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8088 0.5447 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.4998 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0075 1.8313 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 0.2285 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 0.0591 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.7624 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -0.8216 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 1.4427 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -0.7579 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 0.2891 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 0.5565 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 -0.6577 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 1.6068 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -1.8850 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -1.5078 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 3.9633 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7315 -0.3977 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7778 0.7773 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 0.1452 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7177 -1.3857 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8894 -0.0998 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 1.6315 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 2.2709 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -0.3408 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 1.5782 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -1.7736 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 2.2718 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.7028 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.5130 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 2.5546 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -2.3197 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -2.7542 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 4.6284 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 3.7791 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 4.4509 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6191 -0.6567 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5528 -1.2546 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7735 -0.0945 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 39 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9580616 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 64 12 43 10 28 45 36 26 55 53 44 31 58 54 47 11 49 22 3 56 46 30 23 59 17 27 8 35 33 42 20 6 57 4 13 16 66 63 50 52 65 14 29 21 41 25 34 24 51 2 39 5 48 32 40 68 19 7 37 9 62 60 15 18 67 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.08 10 0.28 11 0.05 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.05 17 -0.15 18 0.08 19 -0.15 2 -0.38 20 -0.15 21 0.5 22 0.47 23 0.28 24 0.28 3 -0.56 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.37 4 -0.36 5 -0.73 6 -0.37 7 -0.51 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 1 12 13 16 17 rings 6 11 14 15 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0092304800000001 > <PUBCHEM_MMFF94_ENERGY> 57.9889 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.641 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335708243597543147 10066227 112 18412824689991419905 100830 39 18411700963718129585 10299344 5 18410856607349205650 10577160 183 17346026797153631263 10666366 153 18130517340936031718 10670039 82 18341325665810203211 11273773 118 18114175316227666069 11646440 116 15140678098831048758 11973863 73 18114170896970537066 12091667 2 18409168848579401179 12236239 1 18270965760416959910 13167372 99 18335139804027090300 13885169 127 18411699906607347087 13914758 101 18408325484484657130 14251752 14 18413108363780123385 14251764 18 18341613767083207750 14428016 248 17676778651928639716 15142383 8 18413669106853590360 15183329 4 18410287038450053227 15419008 91 17846202393956964144 15461852 350 17989201582315562991 15604295 49 18341326812414582112 16120349 189 18115857500984982709 20281389 69 18341332266647377841 21267235 1 18343306998864797758 21315763 28 18341050838446218015 23081809 10 18335415815652744430 4073 2 18042127729522281178 5372103 7 17606664844505242285 59521270 166 18411420614528915278 59567204 34 18412825772756084913 59682541 35 11674882217099439438 6327066 14 18265328418784349533 6328613 192 18410294730958039553 999808 66 7853852793839319217 > <PUBCHEM_SHAPE_MULTIPOLES> 474.93 25.68 3 0.93 9.87 2.05 0.07 8.5 -0.4 -9.2 -1.2 -0.77 -0.01 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 956.731 > <PUBCHEM_SHAPE_VOLUME> 281.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061059: N1-(3-Methoxypropyl)-2-{[5-(4-methoxyphenyl)-2-thienyl]methylidene}hydrazine-1-carbothioamide
