ContaminantDB: Showing structure for CHEM043848: 2-Hydroxycarbamazepin

129274
  -OEChem-03252322083D

31 33  0     0  0  0  0  0  0999 V2000
   -4.7465   -1.0671    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    2.8611   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.9543   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    3.0504   -0.8832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.3985   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    0.1006    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.8174   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.1915   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -1.5886   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.7547   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    1.0904    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.5720    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -1.2893   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -1.9634   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    2.3227   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -0.5879    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    0.6014    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.2117    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -1.4799    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0894   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -2.3843   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.0071    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    1.5513    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -2.2172   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -2.9558   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    1.1577    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    0.1704    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -2.0919    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    4.0363   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    2.6355   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -0.4548    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.69
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.29
30 0.37
31 0.45
4 -0.8
5 0.12
6 0.12
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 4 donor
6 5 7 11 13 16 17 rings
6 6 8 12 14 18 19 rings
7 3 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001F8FA00000001

> <PUBCHEM_MMFF94_ENERGY>
98.3739

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16877939421326577346
11086676 242 18412257329306844402
11578080 2 17698402772223115481
12035758 1 18119811305458268729
12251169 10 18202278095886673002
12382932 28 18059290963680206330
12400797 245 18410854343568819486
12553582 1 18408602569614699934
12633257 1 18262251001021761819
12644460 14 18191608512497023321
12696612 119 18413674616542465094
12716301 132 17761198926400566354
12824470 246 16661474100674531722
13140716 1 18054500580607459946
13172582 1 18342736303856097182
14178342 30 18128269891306915009
15422964 175 18334574590473280514
16945 1 18410571820514411927
17349148 13 18202274832323340935
17804303 29 17916314848329097902
1813 80 18261397715557987622
19930374 2 18124867971759396023
20559304 39 18341624757978013985
21421861 104 17831596631733546971
22149856 69 17201392641029407907
22182313 1 18128252277239917310
23184049 59 18273209785606655355
23388829 49 18057025016249535814
23419403 2 15833601368647058559
23463225 33 18341614840840349291
2748010 2 17983858878320336622
3286 77 17530961427757105659
394222 165 17979937208297025841
6786 2 10578345627017026982
6992083 37 18271793661885211382
7364860 26 18269285714495984220
81228 2 17903370212036010001
90316 7 18191024499807814888

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
6.12
2.69
1.31
2.19
1.86
0.04
-2.67
-3.52
-0.63
1.2
-0.18
-0.1
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.02

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043848: 2-Hydroxycarbamazepin

Structure for CHEM043848: 2-Hydroxycarbamazepin