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Showing structure for CHEM020797: 4-(4-Acetylpiperazin-4-yl)phenol
712441 -OEChem-10091915073D 32 33 0 0 0 0 0 0 0999 V2000 -4.7042 -0.9352 -0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 0.0903 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 -0.0532 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 -0.1239 0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.1448 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 1.2014 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.3765 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 0.9310 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.0176 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -0.0185 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -1.0883 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 1.0912 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 1.3132 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -1.0521 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 1.1274 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 0.0556 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.0845 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -0.8770 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 1.6750 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 1.9010 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 -2.1234 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.7627 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 0.5779 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 1.8590 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.9580 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 1.9397 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 2.0979 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.5473 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 1.2687 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -1.8889 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 1.9947 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 0.9287 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 712441 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 5 1 6 2 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.06 14 -0.15 15 -0.15 16 0.08 2 -0.53 25 0.15 26 0.15 3 -0.84 30 0.15 31 0.15 32 0.45 4 -0.66 5 0.37 6 0.37 7 0.3 8 0.3 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 donor 1 3 cation 6 3 4 5 6 7 8 rings 6 9 11 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 000ADEF900000003 > <PUBCHEM_MMFF94_ENERGY> 51.3865 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18272081696004931191 11401426 45 18273211989299210209 11471102 20 18186238433583064534 12236239 1 18410855460608242182 12500047 106 15719397260501880008 13760787 5 18410295822195918945 14251718 22 18131349738939564054 14993402 34 18412827992594189769 15375358 24 16587744239449773498 17802600 8 18411416215696608536 17834072 33 18411980294972928878 17834076 25 17822012008057438777 18186145 218 17095519595820041497 18522853 276 18412825789777302376 200 152 18412261739890078145 20279233 1 16343709841515463814 20300324 65 17989488528573972177 20645477 56 14201398300222672091 20645477 70 18041275470313227754 21119208 17 18407761447535166608 21267235 1 18410585001827253770 23402539 116 18131347501272340901 23402655 69 18333733524507695700 23557571 272 15984830293891507481 23559900 14 18131626816096831640 26918003 58 17676489458088400952 29717793 49 18130793334880338044 300161 21 18409725149295336976 3545911 37 18335424573080147714 4214541 1 18335421274882731541 474 4 17823704251395976180 4990 188 17846786204038579214 5104073 3 18335702762364627840 69090 78 18411135839893707599 77779 3 18260550043210645003 8272917 22 18188772730064461355 9709674 26 18341058440543827615 > <PUBCHEM_SHAPE_MULTIPOLES> 307.57 10.42 1.44 0.81 0.37 0.02 0.04 -0.87 -1.54 0.35 -0.01 0.18 -0.03 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 638.677 > <PUBCHEM_SHAPE_VOLUME> 175.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020797: 4-(4-Acetylpiperazin-4-yl)phenol
