ContaminantDB: Showing structure for CHEM045090: methyl 10-methoxy-5H-dibenzo[b,f]azepine-5-carboxylate

11208289
  -OEChem-10101916093D

36 38  0     0  0  0  0  0  0999 V2000
   -1.6678   -2.6053   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7194   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    2.7528   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.8757   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.3531    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.1152    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.9493    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.2508   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -1.8549   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.9890   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    1.1759    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    0.7580    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.3838    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.9322    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    2.1759   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    0.7268    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.5554    1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    0.0658    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.2808    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.9171   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    4.0000   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -2.7142   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    2.1754    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.8027    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -2.3833    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -2.9834   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    1.3763    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.9138    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    0.5795    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -1.8233    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -0.9703   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.5441   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.7359   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    4.7416   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    4.3025   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    3.9349   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  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  2  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
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11208289

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
2
9
5
10
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.78
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.29
5 0.12
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00AB066100000001

> <PUBCHEM_MMFF94_ENERGY>
108.9661

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17842808248432425137
12035758 1 17972329416957118345
12293681 160 16399168422252739545
12403814 3 18410852127555410882
12553582 1 18262235633681172842
12716301 132 17756144488606430944
13009979 54 17913489318305016978
13965767 371 17911261441347933875
14761567 1 16541573869330613703
14817 1 13556781231790553457
15852999 172 17325766977035914476
16945 1 18117576027808153899
19930374 2 18194403294702623395
20905425 154 14516339765304457106
21452121 99 16239315314141396121
21524375 3 17254253645648923380
22112679 90 17271172243345787495
22182313 1 17838060304089376558
23388829 49 18055628662384010594
23419403 2 16552783128271820395
23558518 356 16826459501035829972
23598288 3 18043532716377052526
23598291 2 18125176058337687501
238 59 17260166814603422516
266924 78 17394451741956829469
2748010 2 17837218077881546854
2803657 2 17482834858816278903
394222 165 16385046259991731169
484985 159 16880460477214994946
5845 1 15898188562990736811
6992083 37 18342459269923186307
7471813 234 16768986808570749271
81228 2 17970883636343809980
90316 7 18115602434553899377

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
5.05
3.64
1.93
3.51
3.04
-0.45
-1.67
2.92
-1.23
-2.84
-1.9
-0.23
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.551

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045090: methyl 10-methoxy-5H-dibenzo[b,f]azepine-5-carboxylate

Structure for CHEM045090: methyl 10-methoxy-5H-dibenzo[b,f]azepine-5-carboxylate