Toggle navigation
Cannabis Database
Browse
Compounds
Protein Targets
Cannabis Cultivars
Pathways
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 Cannabis Compound Database
Statistics
FAIR Compliance
API Information
Wishart Research Group
Contact Us
Search
Showing structure for CDB005724 (N-Benzyl-4-aminobutyronitrile)
3014570 -OEChem-12282221443D 27 27 0 0 0 0 0 0 0999 V2000 0.3813 -0.0458 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 0.1367 -1.1356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -0.1315 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.0162 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.1521 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -0.0580 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -0.0495 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.1838 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -1.2143 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 1.2711 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 -1.1269 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 0.1158 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 0.0546 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -1.0939 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 0.6639 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 0.6421 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.1006 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 0.9707 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 -0.7767 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -0.7943 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 0.7608 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -0.9930 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 2.0901 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -2.1870 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.2387 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 -2.0264 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 0.1838 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 13 3 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3014570 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 39 23 44 21 58 14 2 37 46 16 43 10 40 56 13 27 20 38 30 4 53 18 15 41 8 49 17 6 52 50 51 29 42 35 31 7 45 24 25 34 55 57 11 48 5 9 28 19 12 26 3 22 32 36 33 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 0.36 2 -0.56 20 0.36 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.27 5 0.41 6 -0.14 7 0.2 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 2 acceptor 6 6 8 9 10 11 12 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> 002DFFAA00000001 > <PUBCHEM_MMFF94_ENERGY> 16.3737 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 15791733035471832826 10680689 15 18413393150240000835 12507557 5 13551478059391926751 12596602 18 9295286128183992838 13214271 11 12396298158313110291 1420 363 16200153205562776342 14251718 22 18272652372509286556 14455015 7 15913332403149120382 14528608 73 18334015029929148084 15242439 84 17989203746245609824 15501527 16 14490477499783517638 17834072 33 18335419093118453492 17834076 25 17385442124798972298 17870717 6 18060704987352475391 200 152 15770056129159435650 20281389 69 15140678099089407524 20300324 65 18408884036080473705 20325693 3 18341892991907972739 20432913 95 13758362171843370140 204376 136 15647052664022535114 20645477 56 18340206298163827361 20645477 70 16630813205907089790 20767249 213 15430035461363243743 20828058 44 9727633908124106568 20871999 31 18341890784083864169 2297311 6 18202004343593216449 23402539 116 18334009489036175324 23402655 69 18187078417084593200 23403322 49 17203890760151293399 23557571 272 17846504694602500912 23559900 14 17988350568119569872 2916195 48 14273458110843494148 300161 21 17603580842440840896 351380 3 14333410039015469428 42 15 10663819689301097378 449060 50 14201397170883611386 49783359 22 12103846744026694660 542803 24 17675924292026761120 57265010 4 8574712420839586133 5924683 9 12108085408459742569 > <PUBCHEM_SHAPE_MULTIPOLES> 257.57 12.93 1.07 1.01 17.41 0.02 0.02 0.41 -5.16 -1.51 -0.07 0.35 -0.01 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.308 > <PUBCHEM_SHAPE_VOLUME> 150.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB005724 (N-Benzyl-4-aminobutyronitrile)
