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Showing structure for CHEM022378: Ticagrelor
9871419 -OEChem-09042101343D 64 68 0 1 0 0 0 0 0999 V2000 0.2885 1.9614 0.6647 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 2.9773 0.6788 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7172 2.6841 0.8443 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 1.1803 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 -2.4877 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 0.1325 2.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 3.3296 -0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.3552 -1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -2.3343 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -3.5421 -0.6714 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -3.5057 -0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -0.3612 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.2190 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -1.7941 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5177 -1.7874 -1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7358 -2.6658 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -2.0621 0.1978 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8492 -1.6626 1.6828 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3431 -0.9345 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -0.1521 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3265 -0.2104 1.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3208 -0.6121 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 -1.6506 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -1.4931 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -2.2578 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 0.6546 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 -0.7558 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 1.2243 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 1.7661 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 0.3556 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 0.2650 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 1.6166 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 2.6723 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 2.7709 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 4.2781 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 4.9747 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 -2.3172 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 -0.9445 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -3.7347 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -2.3985 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -2.9938 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -1.7827 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 -1.3618 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -0.2909 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1575 -0.6185 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 0.4805 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -3.3135 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 0.7895 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 -1.7326 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 -2.1551 3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 1.0253 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0098 0.7359 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 0.7313 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 0.2396 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 3.1893 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7264 2.7405 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 2.3725 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 2.5476 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 4.2526 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 4.6908 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 4.5073 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 4.7987 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 6.0548 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 4.6146 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 29 1 0 0 0 0 3 32 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 50 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 33 1 0 0 0 0 7 59 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 12 23 1 0 0 0 0 12 31 2 0 0 0 0 13 24 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9871419 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 66 84 60 96 43 39 42 79 68 24 85 44 54 16 67 62 88 92 81 72 71 36 70 30 34 91 10 25 32 63 64 73 57 95 78 90 47 82 51 40 87 35 61 94 89 46 50 59 86 13 48 75 33 65 31 22 45 41 12 74 49 93 11 21 69 55 4 27 14 56 77 29 97 80 15 19 37 58 26 28 53 76 38 8 17 83 2 18 6 5 52 3 23 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.33 10 -0.42 11 -0.23 12 -0.62 13 -0.57 14 -0.07 15 0.07 16 -0.2 17 0.26 18 0.28 2 -0.19 20 0.28 21 0.28 22 -0.03 23 0.41 24 0.11 25 0.23 26 -0.15 27 -0.15 28 0.28 29 0.19 3 -0.19 30 -0.15 31 0.72 32 0.19 33 0.28 34 0.23 37 0.1 38 0.1 39 0.1 4 -0.56 40 0.1 47 0.4 48 0.15 49 0.15 5 -0.68 50 0.4 51 0.4 54 0.15 59 0.4 6 -0.68 7 -0.68 8 -0.67 9 0.31 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 3 12 13 31 cation 3 9 13 24 cation 5 17 18 19 20 21 rings 5 9 10 11 24 25 rings 6 12 13 23 24 25 31 rings 6 22 26 27 29 30 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 0096A03B00000001 > <PUBCHEM_MMFF94_ENERGY> 78.3209 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.514 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18264195912242002142 10554248 39 17346320345826872718 10835480 77 18340765961918329335 12422481 6 18260828249901964228 12539747 91 18115035207947252915 12857493 111 18049436247847484671 14790565 3 18201447947375169914 15160629 57 18119261798409462860 15274700 259 18188752978174668533 15276724 80 18270115708499279076 15484559 13 16899608317456565548 15840311 113 17702128901344386083 21033648 29 18187932742299802471 21792965 270 18261125075678008813 21814621 53 17968102979895380546 21859007 373 18187922816271172516 4169191 19 18202568397226561088 437795 96 18409728473953653309 5104073 3 18339933692131813034 6009941 240 17821726143661127179 6086070 43 16916776448552623146 > <PUBCHEM_SHAPE_MULTIPOLES> 676.8 19.45 5.26 1.53 16.1 4.41 0.63 9.51 2.78 -2.86 -1.72 -2.36 -0.31 4.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1431.231 > <PUBCHEM_SHAPE_VOLUME> 384.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022378: Ticagrelor
