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Showing structure for CHEM059637: 2,3-Dimethoxybenzaldehyde 1-(3-nitro-2-pyridyl)hydrazone
9580624 -OEChem-09182618263D 36 37 0 0 0 0 0 0 0999 V2000 3.0210 1.7255 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 0.5133 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 2.4723 -0.1307 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7975 2.3690 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 0.2246 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.5090 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.7541 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 1.8150 -0.0985 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9608 -0.4191 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 0.3655 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -0.2403 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -1.8093 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -1.6306 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -2.4150 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 0.1924 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.3968 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 0.3960 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -0.2317 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 -1.6196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 2.4525 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -2.3286 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 0.8280 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -2.4482 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 -2.1094 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -3.4975 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 1.2962 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 1.1948 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 0.3255 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2571 -2.1308 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 -3.4130 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 2.7976 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 1.8643 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 3.3337 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 1.3930 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -0.0858 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 1.4455 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 7 21 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 9580624 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 23 17 38 26 40 12 20 36 11 14 41 28 29 33 21 3 39 10 19 22 42 27 4 31 25 16 5 30 45 32 35 15 37 13 6 34 24 43 9 7 2 18 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.3 16 0.41 17 0.13 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.16 22 0.28 23 0.15 24 0.15 25 0.15 26 0.06 27 0.4 28 0.15 29 0.15 3 -0.52 30 0.15 4 -0.52 5 -0.46 6 -0.49 7 -0.62 8 0.91 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 7 16 17 18 19 21 rings 6 9 10 11 12 13 14 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> 2 > <PUBCHEM_CONFORMER_ID> 0092305000000001 > <PUBCHEM_MMFF94_ENERGY> 97.5101 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.841 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18261959643092882418 10595046 47 18335421296036081014 11405975 8 18411134693416839451 11595378 159 16660916673775155300 12107183 9 17832420895611729915 12403259 415 18201997767829663448 13073987 5 18335138665755469891 13167823 11 18410290307068059931 14341114 176 18411142402608796309 14528608 73 18409451418714308374 15196674 1 18409729525888350826 15250474 111 18337094718443188619 17492 89 18410855447560667523 17834072 33 18411699902322844830 17844677 252 18412831295640428785 1813 80 16805328759991595535 20645477 56 18335984182197917597 20645477 70 18341051822505678678 21065198 48 18334854995960780483 21065198 57 18411416181246855043 21267235 1 18411144657614683491 21315763 129 18410852174799959872 21709351 56 18411133666972507244 23402655 69 18410573972715189078 23557571 272 18342183271219688709 23559900 14 18270675342696048330 239999 70 18131075969804251534 3004659 81 18335140831104951458 34797466 226 17917439756330344148 3545911 37 18409730672892226925 4073 2 18113344123533221018 4214541 1 18410572851691574139 5104073 3 18410009914422731955 542803 24 17821731636866152798 543358 83 18338237051263267938 77779 3 18410573972472491963 9709674 26 18411423882171384615 > <PUBCHEM_SHAPE_MULTIPOLES> 409.35 14.96 2.73 0.72 1.78 0.51 0.03 1.07 1.53 0.91 -0.29 -0.68 0.17 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 871.655 > <PUBCHEM_SHAPE_VOLUME> 227 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059637: 2,3-Dimethoxybenzaldehyde 1-(3-nitro-2-pyridyl)hydrazone
