Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D2842: Clorazepate
2809 -OEChem-09292104433D 33 35 0 1 0 0 0 0 0999 V2000 3.2241 -3.3972 -1.5102 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -0.1297 1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 0.5696 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 2.4269 -0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.4967 1.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 1.0790 -0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -0.9738 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 0.5039 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -1.8622 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 0.2661 -0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2972 1.3993 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -0.4350 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -1.4633 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -3.2059 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -2.8117 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -3.6791 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 0.9535 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 2.6688 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 1.2219 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 1.7913 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 3.5065 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 3.0677 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -0.4512 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -2.1192 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -0.7959 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -3.9069 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 -4.7297 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -0.0160 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 3.0292 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 1.4536 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 4.4999 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 3.7207 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 1.1805 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2809 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 5 2 8 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 10 0.37 11 0.09 12 0.57 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 5 -0.55 6 -0.7 7 0.09 8 0.28 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 3 4 19 anion 6 11 17 18 20 21 22 rings 6 7 9 13 14 15 16 rings 7 5 6 7 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00000AF900000001 > <PUBCHEM_MMFF94_ENERGY> 80.415 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.11 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17833313969541516525 10764073 3 13849481809930569237 10871710 139 16675292058090137212 12035758 1 18410860958425078410 12293681 160 17613445436894548406 12553582 1 17690846653121931843 12788726 201 17399493007118157106 13134695 92 18050565145002923655 13140716 1 18338810021006366282 133893 2 18201731608437045019 13583140 156 16735208638623048944 13590594 115 17692820281100714817 13681431 1 18056762031291617990 13931106 250 17405407284363680302 15042514 8 17543916062570781506 15230672 131 18264779934455036604 15309172 13 18267868478367577945 15475509 8 16908348387231345165 16752209 62 17693080173781619562 16945 1 18339929216542943595 1813 80 17486226512590406399 21524375 3 18197494245242516347 21731228 192 18266177429620955264 22182313 1 18114188536327062603 22907989 373 17542778063535182388 23402539 116 17550104109791134759 23419403 2 17973762174664263667 23559900 14 18337664209841869293 23598288 3 17686886629378180504 238 59 18338220627202774815 2748010 2 18261122867468011587 3027735 51 17697875118062850678 3091708 16 9693153223355816296 3298306 158 18411425025069723766 352729 6 18192708075474671509 474 4 18411127035643527393 532947 4 18340764850012448966 6138700 20 18268140977838403906 7364860 26 18268701736582875533 81228 2 17116907570681000202 90316 7 17256526851452822946 90525 40 17977381969217606832 9862522 239 18120075424186903136 9981440 41 18337374037667674249 > <PUBCHEM_SHAPE_MULTIPOLES> 427.05 5.97 5.16 1.21 2.64 3.23 0.05 -4.83 -0.14 -4.67 -1.18 0.3 0.29 2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 933.923 > <PUBCHEM_SHAPE_VOLUME> 229.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2842: Clorazepate