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 T3D1011: Thiobencarb
34192 -OEChem-09292111083D 32 32 0 0 0 0 0 0 0999 V2000 -6.1279 0.6992 0.4807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.2744 0.1404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -1.5557 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 0.2085 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -0.2839 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 1.4751 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -0.4872 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 -1.1685 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 2.6520 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.9335 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.5235 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 0.2445 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.9188 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 0.6242 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -0.5393 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 0.2324 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -0.8736 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 0.5607 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 1.5201 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 1.5511 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -0.6165 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -2.0264 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -1.5468 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 2.6660 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.6199 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 3.5934 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 -1.9093 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 -1.0637 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 0.5560 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -1.5191 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 1.2254 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.8520 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34192 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 5 27 23 28 24 12 7 11 10 2 9 26 8 25 29 16 20 14 13 19 22 15 21 17 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 0.37 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.66 5 0.3 6 0.3 7 0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 11 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000859000000001 > <PUBCHEM_MMFF94_ENERGY> 28.0409 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 8502366754612827878 11405975 8 18335419101465886210 12236239 1 16702018656404948703 12616971 3 18060132158810730037 13533116 47 17604139329607049507 13675066 3 17967813872671574022 14251718 22 12031781470238984323 14341114 176 17967816046215254180 15342168 16 18271530900413377381 17834072 33 18060136587407334751 18186145 218 18341896328997425974 18222031 100 15285636642142473935 19433438 15 17775279491022325733 19433438 28 17967247594155597093 20279233 1 18335708225753269359 20645477 56 18186801370736051639 20645477 70 18129665188268353982 212847 35 18131070458939367000 2297311 6 16878229666652815615 23402539 116 14692280734363993957 23503953 91 18131062766768880202 23532345 1 18343305872375331039 23557571 272 17095521747461611183 23559900 14 17530688710055200518 26918003 58 18411420604820629075 2838139 119 18200586996355550565 300161 21 16343697699558625831 351380 180 18410853256825782784 351380 3 13551191086793630489 42 15 17385723578047989698 474 4 17989211442716487783 5104073 3 18339639056989315378 542803 24 17676209078275609526 633830 44 18261666077704157254 9971528 1 17418377974519255382 > <PUBCHEM_SHAPE_MULTIPOLES> 324.14 13.27 1.63 1.08 2.08 0.94 0.01 1.41 -2.63 -2.21 -0.06 0.5 -0.09 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 627.246 > <PUBCHEM_SHAPE_VOLUME> 199.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D1011: Thiobencarb