ContaminantDB: Showing structure for CHEM043032: 1,2-Ethanediamine, N1-[(6-chloro-3-pyridinyl)methyl]-

10997737
  -OEChem-10101914523D

24 24  0     0  0  0  0  0  0999 V2000
    4.7385   -0.1479    0.7779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.0112    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.0463    0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -1.1904    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.0640   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.0175   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.0643   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -0.0580    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    1.2541   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -1.1206   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    1.2230    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.0136    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    0.9683   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.7846   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -0.8928   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    0.8803   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.7887    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    0.8051    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -0.9637    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    2.2087   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -2.0804   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    2.1459    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.8087   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.0236    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10997737

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
25
20
18
11
6
23
19
14
16
4
24
26
10
22
2
12
7
15
13
5
21
17
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.16
11 -0.15
12 0.49
17 0.36
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.36
24 0.36
3 -0.99
4 -0.62
5 0.41
6 0.27
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00A7CFE900000001

> <PUBCHEM_MMFF94_ENERGY>
12.6825

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18131917065390748579
114248 4 10375868580644807313
12251169 10 18412825798045269215
14252887 29 18410014295489969554
15048467 5 16415471684611726672
15477762 27 11025790994592017248
15501527 24 10953747689836436730
20279233 1 17967537869936911691
20645477 70 18265883688518672151
20724930 31 17530683204038800848
20871998 22 18267869385117146582
21119208 17 11025798699731548425
21256008 61 12251902594576940582
21293036 1 8862943896550333260
22485316 2 16298104302408004027
23402539 116 18410847772928012517
26918003 58 18334015004006207697
4047638 21 14979959181231925608
42 15 18186804677723615393

> <PUBCHEM_SHAPE_MULTIPOLES>
233.88
9.63
1.08
0.88
9.38
0.07
0
-0.53
-3.71
-0.85
0.07
0.15
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.732

> <PUBCHEM_SHAPE_VOLUME>
141.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043032: 1,2-Ethanediamine, N1-[(6-chloro-3-pyridinyl)methyl]-

Structure for CHEM043032: 1,2-Ethanediamine, N1-[(6-chloro-3-pyridinyl)methyl]-