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Showing structure for CHEM044933: N-(2-(1-allyl-4,5-dicyanoimidazol-2-ylazo)-5-(dipropylamino)phenyl)-acetamide
21156177 -OEChem-10101916033D 57 58 0 0 0 0 0 0 0999 V2000 2.2654 3.0111 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -0.4957 0.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.3594 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -1.0545 -0.5591 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 0.0090 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -0.6810 0.4506 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -1.7200 -0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 0.7535 1.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -2.8470 -1.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 0.7474 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -1.5671 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -0.6299 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 1.7971 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -2.5795 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 0.4245 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -1.8195 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 0.2909 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 3.0964 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -3.7090 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -0.8979 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -1.9530 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 2.6096 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 -0.8380 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 1.0976 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.3659 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -1.4344 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 3.4882 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 2.3811 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 0.2473 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -2.2085 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 3.4877 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 1.1168 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 0.5437 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -2.0460 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -1.1567 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 2.0254 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 1.3995 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -3.0163 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -2.0705 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 1.3348 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -2.6756 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1043 2.9222 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 3.5474 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 3.8140 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7478 -3.3190 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 -4.2688 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0977 -4.4046 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -2.8841 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 1.1957 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 0.8362 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 1.1735 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 2.9437 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 4.3717 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 3.8058 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 2.4142 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 4.3913 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 3.5124 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 23 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 8 29 3 0 0 0 0 9 30 3 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21156177 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 16 32 30 31 10 15 26 12 35 37 33 38 6 36 27 34 4 14 8 7 5 3 18 17 20 25 28 23 21 19 2 29 9 24 11 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.37 11 0.37 12 0.1 15 -0.15 16 -0.15 17 0.12 2 -0.84 20 0.18 21 -0.15 22 0.57 23 0.31 24 0.39 25 -0.13 26 0.25 27 0.06 28 -0.29 29 0.54 3 -0.55 30 0.54 31 -0.3 4 -0.18 40 0.15 41 0.15 48 0.15 49 0.37 5 0.05 55 0.15 56 0.15 57 0.15 6 -0.13 7 -0.57 8 -0.56 9 -0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 cation 1 3 donor 1 31 hydrophobe 1 8 acceptor 1 9 acceptor 4 5 6 7 23 cation 5 5 7 23 25 26 rings 6 12 15 16 17 20 21 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> 4 > <PUBCHEM_CONFORMER_ID> 0142D15100000001 > <PUBCHEM_MMFF94_ENERGY> 68.5893 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.82 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18272368702393227530 11991303 11 14907899452548585444 12107183 9 17764309440100255346 12166972 35 18337950194660743789 12236239 1 18343863333508669791 12422481 6 18338238146585611628 12596602 18 18271804652701364139 13533116 47 18410292506777001042 13540713 4 18118379810623553836 14394314 77 18343026639957917417 15081414 286 18260826038447376892 1577012 14 18272653467119753299 17980427 23 18271528684421099965 20511986 3 18411974763577336521 20739085 24 18260836981992255500 21130935 74 18410855490262453435 21315764 268 18412824668643476624 2132832 1 18410570725915144253 23559900 14 18191297376845853803 23569943 247 18116988888890255050 24771293 8 18265048205990031444 34797466 226 16844457196801768700 3633792 109 18188756354134799439 5104073 3 18336257952045439456 67856867 119 18339927142374510869 9555976 147 17560527200569528635 > <PUBCHEM_SHAPE_MULTIPOLES> 592.25 18.04 4.37 1.51 0.64 1.86 0.42 -8.61 -4.74 -3.06 1 1.1 1.17 -2.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 1229.265 > <PUBCHEM_SHAPE_VOLUME> 334.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044933: N-(2-(1-allyl-4,5-dicyanoimidazol-2-ylazo)-5-(dipropylamino)phenyl)-acetamide
