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Showing structure for CHEM018896: Frentizole
33334 -OEChem-10091913443D 34 36 0 0 0 0 0 0 0999 V2000 1.8053 -1.7750 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 0.1248 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 1.1800 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 0.7160 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -0.8888 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -0.8244 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -0.6113 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 0.6722 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 -0.8192 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -0.5063 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.7855 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 0.2995 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 1.5858 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -0.3795 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -0.0462 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -1.3128 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 0.9804 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6611 -0.8739 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 1.4194 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 0.4921 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 -1.2182 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -1.8424 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 2.7947 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 2.4484 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -1.8924 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -1.8335 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 -2.3790 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 1.7607 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4726 -1.5957 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1218 2.4829 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9738 0.8340 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.7522 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 -1.7517 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -1.1701 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33334 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 7 2 8 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.08 10 0.44 11 -0.15 12 0.08 13 -0.15 14 0.12 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.49 6 -0.55 7 0.04 8 0.23 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 1 4 7 8 10 rings 6 14 16 17 18 19 20 rings 6 7 8 9 11 12 13 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> 5 > <PUBCHEM_CONFORMER_ID> 0000823600000001 > <PUBCHEM_MMFF94_ENERGY> 62.6648 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.639 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18412543219778947555 11089746 13 17632854239444028465 11315181 36 18201721761016084169 11524674 6 16917348156213731255 11719270 70 18201435857564750486 12091667 2 18412545418950039043 12107183 9 17690844458889321521 12166972 35 18259988188574741412 12236239 1 18272651263753693951 12516196 113 18060699502895704649 13167372 99 18412827958277026385 13533116 47 17168132400259342122 13785724 45 17763180246233642602 14170010 4 18412824690576690024 14251764 18 18334011705645475368 14251764 46 18410854360621841251 14528608 73 18413107290423336653 14933364 13 18409450293195551709 15183329 4 18408039589501256881 15927050 60 18334573563961163019 17844677 252 18411144640867447937 18681886 176 18271519879305541930 19489759 90 17312821576760731441 20281389 69 18334010605443238317 21267235 1 18410579482741251534 21315763 129 18410856572799491845 21315763 28 18411136957086169615 220451 1 15936405658662784675 22224240 67 14273738482172021272 23035841 295 18260266347683042915 23402539 116 18272928340821030805 23536379 177 18410855460481583395 23559900 14 18340199808563279873 23622692 88 15213021565486204402 29717793 49 17846503625719601092 3004659 81 18334856121563920152 335352 9 18410295818307335246 34797466 226 17703518778488886061 350125 39 18410572873071776940 3545911 37 18410011030908343791 4073 2 17968663825119530762 4214541 1 18410575089759899457 42788 4 18410856572556346471 4325135 7 18412543219752541575 4463277 17 18411136939410402253 5104073 3 18261397698615534891 542803 24 17530966894997070797 54446538 1 18343021094711428489 59755656 215 18408608033066353478 59755656 520 17821725061435506851 8209 1 18410573985156745407 > <PUBCHEM_SHAPE_MULTIPOLES> 409.34 20.41 1.66 0.6 7.71 0.15 0 -0.08 0.03 -0.52 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 878.112 > <PUBCHEM_SHAPE_VOLUME> 227.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018896: Frentizole
