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Showing structure for CHEM044682: Ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
11347513 -OEChem-10101915553D 45 45 0 0 0 0 0 0 0999 V2000 0.7514 -1.3875 0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 1.0436 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -0.7372 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -2.4200 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 1.4556 0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 1.4461 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 3.0404 -0.4532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.3010 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 0.9188 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.6896 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 1.9094 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 -0.4156 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 2.0239 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -2.5354 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 1.9965 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 0.5374 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -3.2773 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 1.5383 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -1.0125 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 -2.4630 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -3.0579 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 1.0080 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.3680 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 2.9946 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -2.2333 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -3.1837 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 2.0946 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 2.9626 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 -4.1770 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -3.5639 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 0.5470 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 2.2482 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 3.9158 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 2.9834 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -0.8210 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -0.3620 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -3.1244 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 -2.7086 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -2.6730 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -2.3616 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -3.9550 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 -3.3164 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 1.7062 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 0.9642 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 0.0066 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11347513 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 7 2 14 11 17 21 19 6 9 15 12 13 10 4 20 16 5 18 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 0.09 11 0.1 12 -0.15 13 -0.15 14 0.28 15 0.28 16 0.63 17 0.28 18 0.28 19 0.28 2 -0.36 21 0.28 22 0.28 23 0.15 24 0.15 3 -0.43 33 0.4 34 0.4 4 -0.56 5 -0.56 6 -0.57 7 -0.9 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00AD263900000001 > <PUBCHEM_MMFF94_ENERGY> 82.9114 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.61 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 16806992243774898806 11963148 33 18265042725048064803 12592029 89 18410578388089041808 13862211 1 18336262465491746481 15042514 8 18117846722649034530 15196674 1 18410856525306438019 15536298 74 18339362946748503600 20028762 73 18199467847171374998 20691752 17 17168996582044400568 21033648 29 12540975269460666996 21054139 6 18340482395482709527 21267235 1 18265336291110723449 221490 88 18336554811020244331 23366157 5 17896888655635923450 23402539 116 18410290349928198789 23559900 14 18124021347821839386 23566358 2 18336261236951680572 25147074 1 18130509631221847393 266924 87 18335979792256401981 352729 6 18045238264764461528 474229 33 18335982076967564960 59755656 215 18337109063807329014 6138700 20 18336832996869410742 7364860 26 18338518513228456576 9709674 26 18333738991637112322 > <PUBCHEM_SHAPE_MULTIPOLES> 412.55 11.5 3.94 0.77 1 2.49 -0.02 2.16 -1.99 -2.1 -0.59 -0.06 0.03 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 830.042 > <PUBCHEM_SHAPE_VOLUME> 243.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044682: Ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
