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Showing structure for CHEM059311: O-Desethyl sildenafil
135565516 -OEChem-10302319503D 57 60 0 0 0 0 0 0 0999 V2000 -3.5780 -1.2131 1.6598 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -2.4234 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 -0.6280 2.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.1505 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 3.3852 -0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 -0.0119 0.7926 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 1.8429 -1.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 1.9720 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 1.2489 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.7437 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 0.9985 0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -0.4891 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 1.2450 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 0.6112 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 2.3118 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -1.4876 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2284 2.8810 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -0.7369 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.9548 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -2.4564 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.1443 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 0.1413 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -1.9235 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 1.4988 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -2.6741 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -0.1277 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 -1.4291 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 2.1731 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -1.9251 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 3.3480 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -2.1389 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -1.3697 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -0.7566 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 1.0757 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 1.6124 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5767 0.2549 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8746 0.7992 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 2.5757 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 3.2140 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 2.5468 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 3.7841 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 3.1531 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 0.0174 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 -3.0510 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -3.4313 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -1.3556 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -2.1846 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 1.6158 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -1.2135 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -2.8730 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 3.9023 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1262 3.3987 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 3.7505 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 -2.8123 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -2.5885 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -1.1962 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -2.8560 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 30 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 26 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135565516 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 93 91 74 107 123 92 135 50 116 126 51 140 37 13 145 150 73 132 106 72 60 129 84 12 85 149 33 122 146 115 56 97 21 130 142 32 16 127 118 40 105 11 66 103 131 42 136 141 102 125 18 45 110 128 19 113 134 80 98 22 52 139 138 99 100 104 81 10 143 78 39 88 86 87 148 71 96 62 83 30 67 55 121 112 124 89 133 26 24 61 119 35 63 77 75 54 25 101 47 27 64 8 7 41 108 94 3 95 76 147 79 59 29 57 34 53 69 120 90 111 20 114 65 36 49 9 2 43 28 38 68 14 70 48 109 5 58 137 44 117 15 46 31 82 6 23 144 4 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.45 10 -0.57 11 -0.71 12 0.36 13 0.36 14 0.27 15 0.27 16 -0.01 17 0.27 18 -0.15 19 0.09 2 -0.65 20 -0.15 21 0.42 22 0.12 23 0.08 24 -0.24 25 -0.15 26 0.11 27 0.18 28 0.71 3 -0.65 30 0.26 4 -0.53 43 0.15 44 0.15 45 0.15 48 0.37 5 -0.57 57 0.45 6 -0.85 7 -0.81 8 0.31 9 -0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 donor 1 5 acceptor 1 7 cation 1 9 donor 5 8 11 22 24 26 rings 6 16 18 19 20 23 25 rings 6 6 7 12 13 14 15 rings 6 9 10 21 22 24 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> -1 > <PUBCHEM_CONFORMER_ID> 081490CC00000001 > <PUBCHEM_MMFF94_ENERGY> 58.0275 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.029 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17821738247185071883 10554248 39 17703798011255051004 10763959 59 18408606937612147412 11211813 89 18337675205622954454 11370993 144 17967245425197132266 12107183 9 18339636751029869954 12128747 34 17749389205066656491 12166972 35 18060136552662500897 12422481 6 18408882945221999924 13402501 40 18335414635085552893 13583140 156 18187369843875342011 13911987 19 17846221111302970849 14251758 9 18341335517953802190 14790565 3 17688594179779999428 15064981 113 16917071022984934332 15142383 8 18260544490661930530 15183329 4 18336825286527382362 17349148 13 17131846368816388450 17818456 19 17703525341314952570 17844677 252 18261962937227478738 20511986 3 17987505078633361498 21033648 144 18056478593493819233 21033648 29 18340474660088490609 21279426 13 18335984190244513752 21315764 268 18337669827759670001 21859007 373 18263914471725127004 23559900 14 18411419470954492322 23569917 315 17775008994183556407 23929065 36 16324005136984351103 2838139 119 18336255761543585317 4017518 198 17275102804843543542 4144715 1 18187654638471219859 460360 51 18338807809134735886 46939830 39 17604440604214943636 57527293 21 17977695274656651323 6009941 240 17821729416621242880 6328613 192 17894358765269460988 6371380 46 18187645774181317570 6691757 9 16774077397484702414 9981440 41 18259705584754517459 > <PUBCHEM_SHAPE_MULTIPOLES> 588.45 16.17 3.75 1.6 0.51 1.85 0.28 5.42 -1.6 0.84 -1.03 -1.76 -0.8 3.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1250.802 > <PUBCHEM_SHAPE_VOLUME> 332 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059311: O-Desethyl sildenafil
