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Showing structure for CHEM009048: Phosphorodiamidous acid, tetrakis(1-methylethyl)-, 2-cyanoethyl ester
128153 -OEChem-10091916573D 52 51 0 0 0 0 0 0 0999 V2000 0.2717 -0.0188 0.7895 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -0.0761 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.4579 0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.3059 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 -1.6937 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 1.5662 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 2.6659 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -2.6592 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -1.3187 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 0.3431 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 1.7036 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 3.9029 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 2.5380 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 -2.6552 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -3.1930 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 0.0882 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -2.2855 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 0.8822 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 0.6974 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -0.6393 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 2.4233 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 2.9929 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -3.3360 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -1.6277 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -0.6105 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 0.3476 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.5557 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 2.5072 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 0.7662 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 2.0597 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 4.7688 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 3.7602 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 4.1969 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 1.8519 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 3.5092 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 2.2495 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -3.6994 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -2.2506 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -2.2051 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -3.4798 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -4.1122 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -2.5040 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -0.0887 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.4180 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 0.8847 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -3.3339 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 -2.1209 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -2.1625 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 1.9242 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.7034 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.8386 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 1.4522 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 20 3 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 128153 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.32 18 0.28 19 0.2 2 -0.38 20 0.36 3 -0.65 4 -0.65 5 -0.56 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 3 6 10 11 hydrophobe 3 7 12 13 hydrophobe 3 8 14 15 hydrophobe 3 9 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001F49900000001 > <PUBCHEM_MMFF94_ENERGY> 152.983 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 108231 29 18412823564577892170 12423570 1 17895193333307735532 12506688 2 18265610992322699581 12553582 1 18123746461868390083 12716301 132 17045697708524501329 12788726 201 17408225976837509213 13132413 78 18342736286829442637 14178342 30 17400909813913487794 14181834 199 18113909277094450268 14787075 74 18411976988248868628 14817 1 16306483581496976636 16945 1 18338812224356133284 17492 54 17822590381275525854 20511035 2 17761213615062462206 20600515 1 17558842693111429465 22112679 90 17983885309581101177 2334 1 18335995254217749674 23388829 49 18047486529624526012 23419403 2 17472647823798374774 23557571 272 17842275865449298142 238 59 18264776635017773923 589210 1 17979069710596623738 6443956 14 18410856517122880245 7364860 26 18269834379656931553 81228 2 17254836369816534843 > <PUBCHEM_SHAPE_MULTIPOLES> 394.63 4.89 4.36 1.57 3.45 1.24 -0.04 -4.02 0.98 -0.27 -1.44 -0.34 0.86 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 748.152 > <PUBCHEM_SHAPE_VOLUME> 244.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009048: Phosphorodiamidous acid, tetrakis(1-methylethyl)-, 2-cyanoethyl ester
