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Showing structure for T3D4657: P-Chlorobenzylidenemalonitrile
15847 -OEChem-10201909373D 18 18 0 0 0 0 0 0 0999 V2000 4.7283 -0.3610 0.0103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5552 0.9201 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -2.5184 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 0.6081 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 0.5351 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 0.3815 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 0.2356 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 0.0818 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 0.0089 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 0.9213 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 0.0353 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 0.5245 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -1.3728 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 0.7097 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.4353 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 0.1821 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -0.0925 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 1.9887 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 3 0 0 0 0 3 13 3 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15847 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 -0.18 11 0.13 12 0.49 13 0.49 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.56 3 -0.56 4 0.03 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00003DE700000001 > <PUBCHEM_MMFF94_ENERGY> 26.4414 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17704353255815811293 11471102 22 16558757831860870874 124424 183 17775284962952877474 12500047 106 18412821391224350031 12932764 1 17458612449910082100 13760787 19 18409733984744613406 14115302 16 18409737261287663100 14993402 34 18113894957831844613 15207287 21 17846780684979399135 15219456 202 17916862555564677864 15279308 132 18343301461776201523 15375358 24 17847061081987714412 15775835 57 18260827090007449995 16945 1 18270699600613040900 18175812 5 17988357161042074692 18186145 218 15574714746359785620 19422 9 17386296492388639867 20201158 50 17561086890663688670 20279233 1 17703795824900458390 20645476 183 17821730546161120907 20645477 70 16630532774069524756 21119208 17 17822013094742160996 21618674 57 17846500292223677282 22169311 14 18201433701163340640 22485316 2 18410853270259362826 23402539 116 18271517620474861333 23402655 69 15430027743354537765 23559900 14 18342455955110254016 23598291 2 17604436313467903823 366044 4 18410292485122452467 53748568 43 17530678835856834907 568465 68 17131279076973128206 57426455 114 18273490174119923747 69090 78 17346309406644707661 74978 22 18336264660372943997 77492 1 17603583053821542405 81228 2 17487643856203959928 9939556 21 18041568056085009389 > <PUBCHEM_SHAPE_MULTIPOLES> 259.44 7.42 1.36 1.07 0.02 1.06 -0.02 -0.27 -0.01 1.26 0.07 -0.76 -0.14 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 533.739 > <PUBCHEM_SHAPE_VOLUME> 146.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4657: P-Chlorobenzylidenemalonitrile