ContaminantDB: Showing structure for CHEM044160: 4,6-diethyl-2-methylbenzene-1,3-diamine

74979
  -OEChem-10101915333D

31 31  0     0  0  0  0  0  0999 V2000
   -2.3937   -1.4625    0.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.4635   -0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    0.6370    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.6367   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4554   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.7579    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -0.7581   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3343    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    1.4114    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.4111   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9532   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.7099   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    1.7102    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.4220    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    0.9194    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    2.3671    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    0.9157   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    2.3660   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -3.3309   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -3.3778    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -3.3712    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    2.2808   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    2.2985   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    0.7877   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    2.2829    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    2.2973    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    0.7883    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -0.9695    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -2.4617    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -2.4545   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.9800   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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>
74979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.14
11 0.14
14 0.15
2 -0.9
28 0.4
29 0.4
3 -0.14
30 0.4
31 0.4
4 -0.14
5 -0.14
6 0.1
7 0.1
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 12 hydrophobe
1 13 hydrophobe
1 2 cation
1 2 donor
6 3 4 5 6 7 8 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>
000124E300000003

> <PUBCHEM_MMFF94_ENERGY>
56.831

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265895761370547333
10967382 1 18194125105439145574
11206711 2 18267027343630093925
11680986 33 18411139091579557186
12423570 1 11273201477344433000
13140716 1 18338522945233656347
13380535 21 18338815458276538116
13380535 76 18410566288570251585
13897977 150 18338518538760922405
14614273 12 18267304420386180837
14817 1 10404111022488353226
14897335 6 18411974758733918341
14911166 2 18122069706092693462
15279308 100 18262523571987857604
16945 1 18410582781244499332
18186145 218 18268432339202342581
193761 8 18410860957686709927
20510252 161 18199191878395621720
20511035 2 18334588922884382526
20588541 1 17980773940719106251
20871998 184 18051419757505342882
21029758 11 17836643029121206214
21040471 1 18338525230404281188
21501502 16 18410577287981321255
220403 375 18409441492480384723
22344851 341 18407758123125147370
2334 1 18410580612285995374
23402539 116 18053653961107347359
23559900 14 18197797518312865774
25 1 18119251662312666933
2748010 2 18337965535809171535
305870 269 18335133185550896682
3071541 236 18191852629652904096
63268167 104 17905612094970331073
6333449 129 18340486776127922017
7364860 26 18197495117168278562
81228 2 17978801429743589731
84936 182 18056747746241740529

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
4.33
2.81
0.79
0
1.59
0
-2.91
0
0
0
0
-0.2
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.422

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044160: 4,6-diethyl-2-methylbenzene-1,3-diamine

Structure for CHEM044160: 4,6-diethyl-2-methylbenzene-1,3-diamine