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Showing structure for CHEM020488: 10,11-Dihydro-5H-dibenz[b,f]azepine
10308 -OEChem-03262313213D 28 30 0 0 0 0 0 0 0999 V2000 0.0000 1.1739 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -1.7640 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.7637 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 -0.7218 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -0.7217 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 0.6320 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 0.6319 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -1.1337 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -1.1339 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 1.5272 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 1.5272 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -0.2307 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -0.2308 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 1.1040 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 1.1040 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.6236 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.7578 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.6228 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -2.7576 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1912 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 -2.1759 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.1761 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 2.5817 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 2.5817 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -0.5709 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -0.5711 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 1.8178 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 1.8177 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10308 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.6 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.14 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.14 4 -0.14 5 -0.14 6 0.1 7 0.1 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings 7 1 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000284400000001 > <PUBCHEM_MMFF94_ENERGY> 56.5706 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.384 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15960333944604868491 10608611 8 18410571790423513665 10967382 1 18410856546770718438 11132069 177 18411414024935843713 11471102 20 18413386523226684708 11543360 7 15626214758117907112 13380535 76 18410855460128441123 13897977 150 18411135810034528469 14144814 61 18409449176240239344 14325111 11 18410573989457169312 15196674 1 18410856559639796066 15219456 202 18411983559068809485 15375358 24 18411135835598525928 15442244 35 18194965128233683514 15536298 74 18343021073325957358 15775835 57 18410576188469745443 16945 1 18197506125122017899 17802600 8 18410569587104985504 18186145 218 18271251533959497680 200 152 17846492634782180917 20201158 50 18341052938706097335 20510252 161 18341896290084504697 20528008 55 18411697707515201416 20645477 70 18272650099886440735 21249577 43 18410294713508800577 21267235 1 18410583885051438694 21524375 3 18410572889940422690 2334 1 18410577313751151013 23402539 116 18411408531704288359 23402655 69 18272086071917274901 23463225 33 18335420162280551500 23559900 14 18340485574222575986 25 1 18338515235804250437 2748010 2 18410580590816479262 335352 9 18122344575388506430 351380 180 18410568487619783482 4028521 119 18261383426228180773 5104073 3 18410575080405042361 53812653 166 18411417289258636320 57812782 119 18410573985151496610 69090 78 18343297093704920615 7364860 26 18194681462634293386 8809292 202 18334300880723308811 9709674 26 18411423933504984590 > <PUBCHEM_SHAPE_MULTIPOLES> 303.71 7.19 1.89 0.68 0 0.16 0 -1.3 0 0 0 0 0.06 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 666.822 > <PUBCHEM_SHAPE_VOLUME> 160 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020488: 10,11-Dihydro-5H-dibenz[b,f]azepine
