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Showing structure for CHEM060402: N1-(2-Cyanoethyl)-N1-cyclohexyl-3-nitro-4-(phenylthio)benzamide
2807235 -OEChem-09192608413D 52 54 0 0 0 0 0 0 0999 V2000 -3.8479 -1.6507 -0.7757 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -1.4501 -1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -3.5571 1.9877 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0556 -3.2069 1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 0.3210 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -2.9912 1.1792 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2049 3.9879 1.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 0.5649 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 -0.6597 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 0.9665 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 -0.4432 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 1.1796 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -0.0408 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 1.1969 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -0.7073 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 2.4499 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -0.9481 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.8404 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -0.2788 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 3.3088 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -2.0693 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -0.5076 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -1.4029 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 0.0048 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 0.6417 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 0.6566 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 1.9355 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6766 1.9503 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 2.5897 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 1.4040 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -1.5628 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 -0.8758 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 1.8901 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 0.2167 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 0.3389 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 -1.3589 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 1.3999 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 2.0550 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 -0.8805 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 0.1719 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.4540 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 0.6431 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 2.1903 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 3.0204 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -2.3415 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 0.4126 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 0.0184 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 0.1495 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 0.1743 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 2.4331 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 2.4601 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 3.5969 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 7 20 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 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 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 2807235 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 93 57 18 24 53 107 40 22 59 37 108 71 33 69 54 29 97 111 84 88 49 104 75 47 103 51 91 99 76 36 92 100 67 105 95 106 28 60 96 12 83 38 73 110 15 26 56 81 77 98 102 63 80 30 94 62 32 65 79 86 45 89 109 43 50 17 78 74 68 34 90 14 19 16 10 48 72 58 66 55 31 70 25 41 64 44 23 46 7 52 85 101 61 5 21 27 8 87 35 20 6 39 42 13 3 9 11 82 112 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.2 14 0.3 15 0.54 16 0.2 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.36 21 0.13 22 -0.15 23 0.1 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 4 -0.52 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 0.91 7 -0.56 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 7 acceptor 6 17 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 8 9 10 11 12 13 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> 1 > <PUBCHEM_CONFORMER_ID> 002AD5C300000001 > <PUBCHEM_MMFF94_ENERGY> 84.0595 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.68 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18113613461512062621 10906281 52 18342469122989399228 11763715 3 17473270254342916103 12107698 1 18201430446068935895 12293681 4 18412831291155460241 12788726 201 18270960133756686104 14028597 1 18189323585990864450 14251757 5 18409171034337914152 14466204 15 18342452642767406658 14931854 50 18272080549254386541 15183329 4 18342174462389470652 15238133 3 18410009936229909644 1601671 61 18202282498512871180 17349148 13 13614248113096077590 17980427 23 12823024174345703738 18608769 82 18335989765935198299 18769570 83 18342736299814519352 21033648 29 17131540721890667970 23522609 53 17386306354076560180 24893992 56 18410568484517170053 2838139 119 17917422108209712077 4058900 60 18043529417789701073 5104073 3 17749944592099146874 59755656 520 18040432174685090334 6009941 240 18334858333809473250 6328613 192 18335702771461464140 7226269 152 18411982433866856520 > <PUBCHEM_SHAPE_MULTIPOLES> 568.1 14.54 3.79 1.58 9.94 0.79 0.09 5.48 -3.08 -3.73 2.45 -0.39 -0.19 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.406 > <PUBCHEM_SHAPE_VOLUME> 320 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060402: N1-(2-Cyanoethyl)-N1-cyclohexyl-3-nitro-4-(phenylthio)benzamide
