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Showing structure for CHEM060310: Diethyl 2-{[2-(4-methoxybenzoyl)hydrazino]methylidene}malonate
2797217 -OEChem-09192606443D 44 44 0 0 0 0 0 0 0999 V2000 7.3630 -0.4936 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 -1.4130 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 1.0825 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 1.3956 1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -2.4891 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 2.0827 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 0.4344 -0.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 0.7134 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 0.4734 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 1.2445 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -0.6222 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 -0.1756 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 0.8191 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 0.9200 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -0.9467 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 -0.2099 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -0.2778 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -1.5037 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.1187 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 -2.5995 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 2.3064 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 -2.3339 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4970 2.1004 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -1.6261 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 2.1041 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -1.2617 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 1.5245 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -1.8138 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 0.0100 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -1.2517 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.6840 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 -2.8756 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 -3.4157 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 3.0931 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 2.5975 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9645 -3.2217 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9383 -1.5065 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 -2.0395 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0911 3.0180 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 1.3024 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 1.7918 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 -2.5492 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3302 -1.4747 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7487 -1.7312 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 30 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2797217 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 11 4 12 7 9 13 14 3 6 15 10 2 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.54 14 -0.15 15 -0.15 16 0.03 17 -0.05 18 0.71 19 0.71 2 -0.43 20 0.28 21 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.43 30 0.15 31 0.4 4 -0.57 5 -0.57 6 -0.57 7 -0.41 8 -0.52 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 9 10 11 12 14 15 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> 4 > <PUBCHEM_CONFORMER_ID> 002AAEA100000001 > <PUBCHEM_MMFF94_ENERGY> 63.0101 > <PUBCHEM_FEATURE_SELFOVERLAP> 37.065 > <PUBCHEM_SHAPE_FINGERPRINT> 10835480 77 18201991158292168136 11315181 36 18341897385195715312 11545043 162 18411134766447283049 11796584 16 18413105044482865150 12616971 3 15051736429969756112 12643181 29 18339919329765553078 13685833 64 18341336673400270626 14341114 176 18200877382708158608 15183329 4 18200307715299461168 15510794 2 18413386536765857114 17093844 174 18409162212364058608 17844677 252 18411705421667231984 21267235 1 18335145331423335371 21792961 116 18059861632454651924 220451 1 17458339711181577824 23081809 10 16370716029111277472 23559900 14 18201145629001436144 3004659 81 18412823556879429680 3545911 37 18411696556606754781 4073 2 18409166623754310066 4214541 1 18342173371388701428 465052 167 18060706083560873822 5104073 3 18201717349725832656 559249 180 18335137583571209343 59755656 215 18270116804048261804 59755656 520 18337660933230196421 > <PUBCHEM_SHAPE_MULTIPOLES> 448.73 20.97 2.64 1.11 15.42 0.7 -0.18 5.01 1.62 -6.04 -0.1 -0.3 0.06 3.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 916.61 > <PUBCHEM_SHAPE_VOLUME> 258.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060310: Diethyl 2-{[2-(4-methoxybenzoyl)hydrazino]methylidene}malonate
