ContaminantDB: Showing structure for CHEM045106: (S)-1-(p-tolyl)ethanamine

577386
  -OEChem-10101916093D

23 23  0     1  0  0  0  0  0999 V2000
    2.7910   -0.2110    1.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.3603    0.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6840    0.2056    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    1.3346   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.0680    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2771   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -0.0836   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.1901   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.2127    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.2382   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.4276   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    2.3341   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -1.9606    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -1.3657   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -0.0640   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.1258   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    2.0772   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.2102    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    0.2947    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -0.0651    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -1.1465    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    0.6045    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -0.2934   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
577386

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.99
10 0.14
12 0.15
13 0.15
17 0.15
18 0.15
19 0.36
2 0.41
20 0.36
3 -0.14
4 -0.15
5 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008CF6A00000002

> <PUBCHEM_MMFF94_ENERGY>
19.2022

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341887515376375097
11206711 2 18335698313211304749
12032990 46 18340216270903756791
12897270 3 18410859845379461501
12932764 1 17822008739429097077
14325111 11 18410856542560316093
14993402 34 17967822660137615375
15310529 11 16660080018471945021
16945 1 18410293614234543159
193761 8 17689998934236577453
20201158 50 17988651778623947254
20645464 45 17989194954526643762
20645476 183 17531540878642860950
21040471 1 18266459806466905772
21293036 1 18334866042626897269
23235685 24 18410012134989239037
23402655 69 18195227946785493221
23552423 10 17826235373805993245
2748010 2 18049723215690987175
29004967 10 16774079578905211904
369184 2 18336536183635986912
5084963 1 18130234782561944740

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.73
1.24
0.87
0.29
0.11
0
-0.47
0.21
0.36
0.01
-0.74
-0.07
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.056

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045106: (S)-1-(p-tolyl)ethanamine

Structure for CHEM045106: (S)-1-(p-tolyl)ethanamine