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Showing structure for CHEM044758: 1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone
53421793 -OEChem-10101915583D 46 49 0 0 0 0 0 0 0999 V2000 -2.3955 2.6788 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -2.5423 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 1.0369 0.3687 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 2.2785 0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 0.6773 -0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -3.2217 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 0.6011 1.8881 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 1.0070 1.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -3.1431 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 0.4745 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -0.8902 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 0.9026 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -0.0340 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -1.8268 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 1.0079 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 -0.3570 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 1.4734 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -1.3558 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -1.3958 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 0.4129 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 1.4314 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 0.2227 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 1.9444 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 -0.7851 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 0.6500 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 1.5133 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 0.1516 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 -0.5496 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -2.3630 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 2.1131 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 1.9940 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -0.3250 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 -0.4723 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 3.0122 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 1.2102 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 1.3198 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8360 -1.8404 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 2.9849 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 2.5786 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 -3.5710 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -3.8899 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1328 2.2404 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6357 -0.1813 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -1.2219 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7229 -1.1163 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 -0.2209 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 20 2 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 9 29 3 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 19 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 25 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 25 28 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53421793 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 12 2 13 15 6 16 8 7 10 11 9 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.09 11 0.09 12 0.1 13 0.05 14 0.1 15 0.09 16 0.09 17 0.4 18 0.4 19 0.07 2 -0.57 20 0.46 21 0.26 23 -0.15 24 -0.15 26 -0.15 27 -0.15 29 0.48 3 0.58 34 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 40 0.4 41 0.4 42 0.15 43 0.15 5 -0.71 6 -0.9 7 -0.23 8 -0.42 9 -0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 4 cation 1 4 donor 1 6 cation 1 6 donor 1 9 acceptor 3 5 7 20 cation 5 3 5 7 8 20 rings 6 10 11 12 13 14 19 rings 6 10 11 15 16 17 18 rings 6 15 16 23 24 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 16 > <PUBCHEM_CONFORMER_ID> 032F26E100000001 > <PUBCHEM_MMFF94_ENERGY> 98.2805 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.013 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17821729417228202801 10411042 1 17688870161451392355 10670039 82 18408887304593206460 10835480 77 18129946797560136384 10906281 52 18187090546446881217 11578080 2 17532919511947700349 12011746 2 18341891913380778985 12236239 1 17749101205696837304 12390115 104 18272935973585142521 12788726 201 17632013040704515809 12954195 1 18060146401233864264 13140716 1 17978499055904351483 13782708 43 17345752035442925398 14790565 3 18337107998750735761 14840074 17 17385723612381309492 14931854 50 18343578512773385349 15183329 4 18410580570285790894 15196674 1 18339351969371147275 15575132 122 17749383741551913980 15629462 23 16916522349787160840 15927050 60 18410288142326155619 15961568 22 17676769781819282685 1601671 61 18336255804176831449 18608769 82 18336833108354392619 18681886 176 18335698394462573304 19611394 137 17678474150018216627 21267235 1 18339644551122631895 21781055 127 17202208404603757251 22122407 14 15791741792805149052 23559900 14 18200872997863450304 23569914 152 16695553317702081181 23576562 1 17970063551404763117 27425 322 17096099099300264070 335352 9 18410853287354953205 34934 24 18339912780146187507 350125 39 18338509721034879851 3545911 37 18411415116321773521 4058900 60 18114184107482980202 5104073 3 18338510830122711099 5265222 85 18265057010345635300 5486654 2 18411132542034038013 59755656 215 18413390921574084230 > <PUBCHEM_SHAPE_MULTIPOLES> 550.2 17.47 2.79 1.1 20.48 1.66 -0.06 -5.56 9.79 -1.27 -0.28 2 -0.14 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1223.764 > <PUBCHEM_SHAPE_VOLUME> 292.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044758: 1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone
