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Showing structure for CHEM014798: 1,3-Propanediamine, N-[3-(isodecyloxy)propyl]-
174951 -OEChem-10101916313D 55 54 0 0 0 0 0 0 0999 V2000 -1.1822 -0.1003 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.3392 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9324 -0.7233 -0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 -0.2866 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 0.5323 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6120 0.4803 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -0.1966 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8956 -0.3232 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.6311 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -0.1575 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1644 0.4836 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9010 -1.6018 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.6572 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.2197 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 0.6470 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 0.5207 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2698 0.3517 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4886 -0.5331 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8151 0.1775 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 -0.5355 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 -1.2278 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 0.7939 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 1.4765 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 0.7835 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 1.4055 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -0.4742 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -1.1324 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -0.6084 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 0.9218 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 1.5545 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -0.4801 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -1.0779 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1839 1.3939 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0601 -0.0990 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2214 0.7789 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 -2.3114 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 -2.1176 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 -1.3851 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 0.9619 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.5609 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -0.5389 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -1.1406 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 0.9473 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 1.5480 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 0.8287 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 1.4270 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 1.2577 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 0.6625 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -0.6358 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 -1.4364 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4668 -0.8667 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8554 0.5049 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9065 1.0663 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8092 -0.2225 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9196 -1.0116 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 19 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 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 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 174951 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 22 35 21 7 2 71 38 18 77 24 6 72 23 42 53 91 52 76 74 27 55 62 89 73 87 26 63 49 39 59 94 83 40 93 11 5 43 57 34 80 56 48 66 92 60 8 85 20 58 9 25 45 4 82 44 51 36 17 86 29 65 70 28 81 32 16 79 75 84 90 30 14 13 67 19 78 37 15 31 64 41 68 50 3 69 47 33 46 88 10 12 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 13 0.28 15 0.28 16 0.27 17 0.27 19 0.27 2 -0.9 3 -0.99 49 0.36 54 0.36 55 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 3 8 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0002AB6700000001 > <PUBCHEM_MMFF94_ENERGY> 1.6202 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 12498461 61 17418089976131632663 14123256 10 18410575080368111622 14202775 3 18408327683171309483 14251764 18 18272371954374151160 14251764 46 18410575088958046213 14251920 1 18410856559639789572 14344974 52 13912614887070876341 15061470 23 18407758131694521749 15510794 2 18113341912025873155 155225 1 9223228550788122934 20812841 46 17560795555587052168 21095086 128 18260265243823693794 21362267 20 18411135870445152731 21362267 313 16558200280597282522 22224240 67 14261348055769060404 232437 2 18411981360135400143 23521765 1 18341895190809993484 23581129 1 18409449189051210085 246663 6 18410577283686360452 33684 2 18410575084663085413 59520647 119 17822296820652059818 59521099 67 17821733862493722204 59521270 166 18409162196813886991 67123 10 18413952793110788885 8209 1 11314309451258776068 9663363 56 15791449340872730244 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 43.88 0.93 0.65 26.72 0.17 0.01 8.16 0.96 -1.06 0.08 -0.26 0.02 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.815 > <PUBCHEM_SHAPE_VOLUME> 242.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014798: 1,3-Propanediamine, N-[3-(isodecyloxy)propyl]-
