ContaminantDB: Showing structure for CHEM009089: 4-tert-Butyl-2-methylbenzene-1,3-diamin

113621
  -OEChem-10091916593D

31 31  0     0  0  0  0  0  0999 V2000
   -0.3473   -2.1285   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.8358   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.1292   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.2897   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.5210    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.6484    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -0.6377   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.8253   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.5715    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.6499   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.6363   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    1.7470   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -1.8407   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    1.4119    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    2.1031    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    2.1048   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.7285    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -0.2570    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -0.5085    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.6327   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.1373   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -1.6812   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.4863    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    2.7545    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -2.6529    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.2066   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -1.6396    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.9225   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.3437   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    1.7830   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.0828   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  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
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
113621

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.14
11 0.1
12 -0.15
13 0.14
2 -0.9
23 0.15
24 0.15
28 0.4
29 0.4
3 0.14
30 0.4
31 0.4
4 -0.14
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
4 3 5 6 7 hydrophobe
6 4 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>
0001BBD500000001

> <PUBCHEM_MMFF94_ENERGY>
82.9462

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516339595053644
11471102 20 18337668607999306133
11471102 22 18262820551986125289
12138202 97 17532076345364091203
12423570 1 11924501627075248237
12524768 44 18412266125194320070
12932764 1 17989488536768384769
13380535 76 18338228371097549690
14325111 11 18410855447301477068
15219456 202 18261681393546875073
15775835 57 18202285809805990601
16945 1 18338799043022185664
17844478 74 18041855003097916337
17990270 104 18407760317747764840
193761 8 17329991807600444704
20201158 50 18334292084630033105
20645477 70 18340199692330066095
21040471 1 18338799025910920740
21501502 16 18338793420878405213
2334 1 18410575050498681776
23402655 69 18268415868477542429
23463225 33 18336826369080667354
23552423 10 18336263444559439750
23559900 14 18197219153637441974
25 1 17971744476865554021
2748010 2 18337953381225881652
3248919 1 18040432204680977781
5084963 1 18060133297219656281
528886 8 18410570669552964233
53812653 166 18342174483769504568
63268167 104 18343019973634994649
8809292 202 18043541520585340283

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
4.67
2.01
0.85
0.4
0.15
-0.01
-0.2
0.05
0.54
0
-0.65
0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.812

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009089: 4-tert-Butyl-2-methylbenzene-1,3-diamin

Structure for CHEM009089: 4-tert-Butyl-2-methylbenzene-1,3-diamin