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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM012641: Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo-
103697 -OEChem-10101916283D 42 44 0 1 0 0 0 0 0999 V2000 7.0535 2.7634 1.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -1.1109 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -3.8570 1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3541 3.3626 0.7245 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6380 1.7203 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.4937 1.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 1.7356 -0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -1.2431 -0.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -1.5358 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -0.8673 -0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 2.2080 0.2563 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3869 0.8090 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 0.9571 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.4983 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 0.0869 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 0.3909 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -0.3479 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 2.0888 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -2.3586 -0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7327 -1.5042 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -3.6351 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -4.6488 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 -0.0968 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 1.1859 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -0.6218 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 1.4295 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 1.9509 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 0.1432 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 0.0176 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 0.5067 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -0.8099 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 1.5498 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9398 1.9982 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -1.6388 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -2.6563 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -4.9057 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -4.2429 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -5.5568 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 1.5995 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.6229 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 2.9487 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 -0.2955 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M CHG 2 4 -1 11 1 M END > <PUBCHEM_COMPOUND_CID> 103697 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 60 134 112 107 128 14 123 35 55 39 125 15 29 86 66 62 11 117 111 48 89 50 102 105 69 73 108 53 43 17 94 5 144 36 92 19 104 37 40 38 18 41 133 21 25 75 116 33 42 78 127 6 47 44 98 58 59 97 9 80 87 138 46 114 26 20 106 54 61 23 115 119 140 70 100 120 65 136 13 141 49 63 3 121 81 30 85 32 72 131 34 124 143 142 16 84 130 71 101 74 113 24 95 52 77 93 12 2 64 88 110 137 109 67 8 122 27 99 10 4 76 68 132 135 28 91 22 129 57 96 31 126 51 56 90 103 7 139 118 83 45 82 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.57 10 -0.18 11 0.91 12 0.12 13 0.12 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.69 19 0.37 2 -0.57 20 0.57 21 0.45 22 0.06 23 0.18 24 -0.15 25 -0.15 26 0.13 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.37 34 0.37 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.55 7 -0.55 8 -0.55 9 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 6 7 12 13 18 rings 6 12 13 14 15 16 17 rings 6 23 24 25 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 24 > <PUBCHEM_CONFORMER_ID> 0001951100000001 > <PUBCHEM_MMFF94_ENERGY> 86.6117 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.215 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 13181921129134637676 10692045 39 18261662672254606218 10721379 63 18054235332017869278 10981352 41 11746943108971260712 11135609 201 18408877435158754009 11720765 8 17699014981393734598 11823591 26 18334006190564777503 12623949 98 11746939759428941802 12895836 83 17918270965735738367 12895837 130 18130220596295964284 12988421 55 18115291350051713518 13402501 40 18201715202142639264 13540713 4 18267042668443560982 13540713 5 18266719356253788367 13955234 65 17972602083087818923 14251740 57 8574418825233207126 14347332 77 10519443895748018292 14565420 104 18261394386905754819 14849402 71 18120091676127386938 14950920 106 14779546807275532388 15183329 4 16200437948740749305 15188451 53 11674883303578614949 15513586 35 16736379678662280717 1813 80 10087633793245645647 18222031 100 10087636005079709943 19438510 23 18410572889998257042 20715895 44 18413671335841877440 21033648 29 18336555987925361022 21424621 283 18411419518183152000 21756936 100 18338509849915748471 21792965 68 18341617053492896960 23522609 53 17387419154855947868 23929065 36 18051121785570596979 2838139 119 18201994460820695124 3004659 81 11887952155244346480 3246875 12 18409733972002240267 3459 39 18189314871196739268 4144715 1 18047475810383129056 437815 12 10303809870105410155 5104073 3 18040150716830357195 5219985 13 18409448076770985263 5385378 56 18187643557803982810 54076057 255 17274539807586796641 543368 44 18343017771266623509 5718773 13 7997962471414527793 59682541 52 16415202234989894756 6695519 79 18194430869242594987 6712543 237 15213304123338396249 7288768 16 18260547827303374187 7808743 9 18409162246644526235 7970288 3 9655575210079799013 9658208 31 18336560368824327318 9849439 229 18409445882037363458 9980921 177 18341316805371748514 9981440 41 18333453153296155659 > <PUBCHEM_SHAPE_MULTIPOLES> 516.99 18.37 4.37 1.37 4.77 4.66 -0.27 -24.62 1.19 2.09 2.25 -2.06 0.01 0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 1122.104 > <PUBCHEM_SHAPE_VOLUME> 280.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012641: Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo-
