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Showing structure for CHEM060336: 7-Nitro-N-phenethyl-1H-indole-2-carboxamide
2823659 -OEChem-09192607173D 38 40 0 0 0 0 0 0 0999 V2000 0.7585 3.4094 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -3.2880 -0.8155 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4840 -2.3205 -1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 0.3504 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 1.4130 -0.9715 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -2.2921 -0.7503 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4078 0.0859 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.2554 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 1.6432 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 2.2292 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 1.8459 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.5822 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -1.0871 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 2.2227 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 1.2565 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 0.1175 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -1.0622 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 0.0903 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -0.4359 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 -0.6494 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -1.7898 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.0033 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 -2.5734 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -0.3229 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 3.2486 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 2.9169 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 1.3131 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 1.9815 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 2.1358 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 0.4559 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 2.1479 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 -1.9344 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 0.0861 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.1649 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -0.2150 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.2337 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -2.6138 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -3.6276 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 2823659 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 4 25 12 28 29 18 16 8 10 26 21 23 19 15 5 11 14 20 30 2 7 3 9 27 22 17 24 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 10 -0.15 11 0.3 12 0.14 13 0.13 14 0.71 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 0.15 3 -0.52 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.03 5 -0.73 6 0.91 7 -0.15 9 -0.24 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 4 7 8 9 10 rings 6 16 19 20 21 22 23 rings 6 7 8 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 3 > <PUBCHEM_CONFORMER_ID> 002B15EB00000001 > <PUBCHEM_MMFF94_ENERGY> 49.1487 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.921 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17199072838391980752 10616163 171 18413108372644754190 10622 236 18127676331032788135 12107183 9 18194975049635206529 12410352 35 18409166623247803828 12553582 1 18335128766103421530 12633257 1 16486961895757317960 13167823 11 18408327691528368744 13533116 47 18336550503268234273 13551218 46 18409173203617768843 14767858 380 17823158773938818486 15250474 111 18339922748132266062 15403338 16 17677887921115853403 15537594 2 18334587845010861572 16110190 28 18342172242239505666 17349148 13 18060415820369133445 17492 89 18267304420339227735 17818456 19 18340494348345565353 1813 80 17530969076930563604 20261772 1 18411419471276368890 20291156 8 18335136462800996808 20554085 129 16988008159788662265 20645477 70 17530972422905414852 21033648 29 15338846317525804217 21315759 227 17678175116667119154 21673915 165 18410290333232963442 21703447 108 17483102031910648721 21857420 4 16262585859242501918 22950370 63 18335707104771813704 23366157 5 17979357791698175161 23379529 103 17908144270872306166 235170 7 14345800405194144322 23559900 14 17773899582544671812 339767 52 18335968831536343866 345986 75 18262791852972942888 351380 3 18187931638387290010 3680242 22 18339656580856698659 4283 87 18333725827889651002 46194498 28 16588313838023313996 463206 1 18262241122338322922 56633871 153 18341897359637180839 6823239 73 17845112722067290070 7064713 232 18130788893535903395 7097593 13 18339641247412326628 > <PUBCHEM_SHAPE_MULTIPOLES> 440.78 11.52 3.57 1.11 2.67 0.45 -0.07 5.83 -1.96 0.25 0.66 0.23 0.29 -2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 962.372 > <PUBCHEM_SHAPE_VOLUME> 239.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060336: 7-Nitro-N-phenethyl-1H-indole-2-carboxamide
