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Showing structure for CHEM034741: N6-Carbamoyl-L-threonyladenosine
92021849 -OEChem-12232223523D 50 52 0 1 0 0 0 0 0999 V2000 4.6725 0.9148 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -2.1775 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 -1.3576 0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 3.2873 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 0.7096 2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -1.4805 0.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 0.0233 -2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 0.0803 0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 1.2637 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -2.0047 0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 0.0955 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -1.8802 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 0.0783 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 -0.8353 -2.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -0.7924 -0.9031 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8944 -0.2520 0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9633 -0.4425 -0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8927 0.9146 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8357 2.0787 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -0.7411 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.2727 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 0.0111 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 -0.6036 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 0.7213 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1683 -2.4924 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 1.5613 1.2705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4947 -0.3699 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 2.6372 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 -0.2202 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -0.2653 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 -0.9654 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 -0.4522 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 1.0677 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 2.0246 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 2.1041 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -2.4562 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5184 -1.0728 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 2.1076 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 4.0142 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 1.3793 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 1.0505 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 2.0324 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -3.5133 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 -0.2484 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 2.1999 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 3.2926 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0725 3.2515 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 1.2660 3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6730 -1.0262 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 -1.1137 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 36 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 27 2 0 0 0 0 7 29 2 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 2 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 25 2 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 11 41 1 0 0 0 0 12 23 2 0 0 0 0 12 25 1 0 0 0 0 13 24 1 0 0 0 0 13 29 1 0 0 0 0 13 44 1 0 0 0 0 14 29 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92021849 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 13 46 41 23 78 73 17 75 84 63 71 54 40 39 66 18 31 33 36 70 49 59 74 50 11 43 7 86 77 8 83 51 64 85 47 37 4 48 27 44 67 53 57 81 12 80 29 25 24 58 76 14 88 52 10 38 87 15 90 68 34 79 35 16 69 26 21 82 61 42 22 72 2 60 62 56 45 20 19 32 6 5 30 55 28 9 65 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.56 10 -0.57 11 -0.55 12 -0.62 13 -0.73 14 -0.8 15 0.28 16 0.54 17 0.28 18 0.28 19 0.28 2 -0.68 20 0.11 21 0.04 22 0.23 23 0.43 24 0.36 25 0.47 26 0.28 27 0.57 29 0.69 3 -0.68 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 41 0.37 43 0.15 44 0.37 48 0.4 49 0.37 5 -0.68 50 0.37 6 -0.57 7 -0.57 8 0.05 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 11 donor 1 13 donor 1 14 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 10 12 25 cation 3 8 9 21 cation 5 1 15 16 17 18 rings 5 8 9 20 21 22 rings 6 10 12 20 22 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 21 > <PUBCHEM_CONFORMER_ID> 057C245900000001 > <PUBCHEM_MMFF94_ENERGY> 65.261 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.631 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18408602557236161694 10835480 77 18335984285351219636 10906281 52 18266762284287478472 11135926 11 18187645752268631211 11796584 16 15697999600299894655 12166972 35 16988558048092486633 12236239 1 18131350787180603105 13782708 43 14476952407160769541 14790565 3 18335147487818801352 14856354 85 15068922870722842035 15183329 4 18335419049910551498 20281389 69 17530963596304009760 21033648 29 16516247307070935543 21150785 3 18130782399545332375 21279426 13 18260271854316880922 21521239 73 18201712959657988567 21859007 373 17168407329700904756 220451 1 17060346214478809767 23081809 10 18131071532528067024 23402539 116 18059858350609157377 23522609 53 17702409349354966872 23536379 177 17346600742222907306 23559900 14 18340484598801159872 24771293 8 18412823621120115496 2838139 119 18410013208478011368 335352 9 18334014983075086246 34797466 226 15841264965046169816 4169191 19 18262523727045147340 4340502 62 15502380028289514864 465052 167 13542464280732480598 5104073 3 17968660536018029552 6328613 192 18335989748085591400 > <PUBCHEM_SHAPE_MULTIPOLES> 520.85 19.32 2.44 1.64 2.74 0.76 0.8 6.95 6.17 -1.83 -0.5 3.68 -0.18 -1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1105.182 > <PUBCHEM_SHAPE_VOLUME> 286 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034741: N6-Carbamoyl-L-threonyladenosine
