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Showing structure for CHEM061062: Ethyl 4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)benzoate
2738240 -OEChem-09192618423D 35 37 0 0 0 0 0 0 0999 V2000 -1.5100 -3.4335 -0.4780 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -0.1633 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.9015 -0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -0.6367 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -1.7642 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 0.2996 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.4088 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -0.2738 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 -1.9447 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 1.6655 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 0.1922 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 0.9786 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -1.1647 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 2.3017 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 0.4425 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 1.5735 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 1.3357 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -0.8076 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 0.8146 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 0.1377 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -1.0458 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -2.4939 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 2.2705 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0358 -0.3775 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 1.6637 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 -2.1100 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 3.3737 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 2.0933 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 2.3043 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.5231 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 0.3366 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 1.0227 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 -0.8496 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -1.2685 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -1.9431 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2738240 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 23 13 5 15 14 7 4 11 17 18 12 22 6 8 9 19 3 20 2 10 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.38 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 0.28 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.29 5 -0.55 6 0.12 7 0.12 8 0.12 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 5 donor 5 4 5 6 7 9 rings 6 6 7 10 11 14 16 rings 6 8 12 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0029C84000000001 > <PUBCHEM_MMFF94_ENERGY> 89.2426 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.543 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18271793662554930034 10411042 1 17836644494133329079 10595046 47 18192713565112672052 11045977 3 17989199378617466936 11089746 13 18059847368267245424 11315181 36 18334294292343638312 11405975 8 18410572933512269768 11524674 6 17561359570186220534 12107183 9 18336546011017253352 12236239 1 18187085069978398192 12390115 104 18129682811188848393 12500047 106 18272086119256750019 12616971 3 17822010930469053660 12838862 33 18339063905741167849 13073987 5 18263646332821979480 13167823 11 18334855065244571298 13533116 47 14764358085826354356 13583140 156 17275098466340387166 13760787 5 17240485836192675916 14251718 22 8574709113978382296 14251764 18 18261109682588241464 14420673 8 18336829693718268018 15042514 8 18194125338101382147 15131766 46 16372996557402063685 15196674 1 18336548317077061444 15348495 7 18059000792233296800 17492 89 17974853070704032162 1813 80 17023191479125203438 19141452 34 18409728469917122974 19489759 90 17989485220990237857 20510252 161 18201446848538535129 20554085 129 17702365283237831875 20645477 56 18342178864699131441 21033648 29 17417796371090351522 21065198 57 18269554004381895696 21267235 1 18335146409512763707 21421861 104 17896310325811278258 23402539 116 18272365395510827437 23522609 53 17896907412333859116 23559900 14 18131075879372671942 3004659 81 18335146384829396796 335352 9 18408885131460424556 34797466 226 17489038170429588812 3545911 37 18412827967035506025 404807 14 16763121571399286310 4073 2 18042408096829354962 4214541 1 18411138047601836812 474 4 17749397021717165789 5104073 3 18336548321525068712 5364581 5 17913189134904505088 5385378 56 18198634228964424635 559249 180 18408600349237907602 59755656 215 18200318719680868030 633830 44 17458344199696539664 7226269 152 18060700563515328192 9965369 4 18409445852251953032 9981440 41 18338805524782145619 > <PUBCHEM_SHAPE_MULTIPOLES> 414.32 13.38 2.62 0.75 16.8 1.65 0.01 -2.85 -2.91 -2.49 0.29 0.27 -0.03 -1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.85 > <PUBCHEM_SHAPE_VOLUME> 230.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061062: Ethyl 4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)benzoate
