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Showing structure for CHEM044802: 2'-(4-chloro-3-cyano-5-formyl-2-thienyl)azo-5'-diethylaminoacetanilide
14766521 -OEChem-10101915583D 45 46 0 0 0 0 0 0 0999 V2000 6.0778 -1.2653 0.2303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 2.0738 0.1367 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -3.2202 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 1.8986 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.9539 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -1.7440 -0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 0.5999 -0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 0.6714 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -2.9022 0.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 0.8586 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -0.2408 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 2.2466 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 -0.3898 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 2.0132 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.4837 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 -0.8921 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 2.9227 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 0.6707 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 1.9193 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -2.9906 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 0.6134 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -4.1149 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -0.4859 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 -0.1251 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 1.2367 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 1.9963 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -1.8205 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 -0.9432 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 0.0301 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2129 2.8877 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6210 2.1160 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -1.2684 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 3.0120 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5320 -0.1989 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 -1.2204 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6326 -1.7696 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 2.3043 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 3.1184 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 3.8814 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 2.8246 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -1.7380 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -3.9304 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 -5.0490 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -4.2160 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 2.7972 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 20 2 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 9 27 3 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14766521 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 16 18 1 7 19 17 15 3 12 11 5 14 2 8 13 6 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.12 10 0.1 11 0.37 12 0.37 13 -0.15 14 -0.15 15 0.12 18 0.18 19 -0.15 2 -0.08 20 0.57 21 0.17 22 0.06 23 0.02 24 0.12 25 -0.05 26 0.59 27 0.54 3 -0.57 32 0.15 33 0.15 4 -0.57 40 0.15 41 0.37 45 0.06 5 -0.84 6 -0.55 7 -0.18 8 -0.13 9 -0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 9 acceptor 5 2 21 23 24 25 rings 6 10 13 14 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00E151B900000004 > <PUBCHEM_MMFF94_ENERGY> 74.7363 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762901374502810015 10493431 412 18408885148186807510 10616163 171 18337388365704751982 11135609 187 18263346084638254925 12107183 9 17691969258899908209 12236239 1 18411699872363822136 12788726 201 17560807576219565688 13785724 45 17549545111107554718 138480 1 17617935829719549482 14341114 176 18409451388676235676 14617045 38 18409451414197827224 14790565 3 18339644438878904601 14840074 17 17821730541718110132 15042514 8 18263364845081958971 15400415 2 18410291415338186976 15927050 60 18413107264438268655 21033648 29 18265594555288783209 21236236 1 18413105061794564181 23522609 53 18267047018913174156 23559900 14 18267857466192841184 335352 9 18410571765540011478 338550 245 18260552263903987606 350125 39 18337670798105501376 3545911 37 18410854391309598308 3633792 109 18262786403250060445 4073 2 18186526517965967579 5104073 3 18335129930414092840 563151 97 18337663115395517933 59755656 215 18342183280389826772 > <PUBCHEM_SHAPE_MULTIPOLES> 524.72 16.11 3.97 0.84 6.1 3.33 -0.05 -9.13 -0.22 -1.37 -0.38 -0.41 -0.25 -1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1082.93 > <PUBCHEM_SHAPE_VOLUME> 302.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044802: 2'-(4-chloro-3-cyano-5-formyl-2-thienyl)azo-5'-diethylaminoacetanilide
