22401907
  DSViewer          3D                             0

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.5960    0.4141   -0.1897 N   0  0  0  0  0  0  0  0  0  1
   10.2005   -3.6764    0.0223 N   0  0  0  0  0  0  0  0  0  2
    5.0196   -0.2599    0.2402 C   0  0  0  0  0  0  0  0  0  3
    5.2835   -1.8007   -0.2174 C   0  0  0  0  0  0  0  0  0  4
    3.5636    2.1853    0.0457 C   0  0  0  0  0  0  0  0  0  5
    2.0451   -0.4723    0.0824 C   0  0  0  0  0  0  0  0  0  6
    6.6244   -2.7164    0.1409 C   0  0  0  0  0  0  0  0  0  7
    1.6711   -2.2194   -0.0038 C   0  0  0  0  0  0  0  0  0  8
    4.9472    3.3172   -0.0109 C   0  0  0  0  0  0  0  0  0  9
    8.0506   -2.0325   -0.0694 C   0  0  0  0  0  0  0  0  0 10
    6.2217    2.8990   -0.0080 C   0  0  0  0  0  0  0  0  0 11
    0.4078   -2.7217    0.0046 C   0  0  0  0  0  0  0  0  0 12
    4.7986    4.8915   -0.0003 C   0  0  0  0  0  0  0  0  0 13
    2.7018   -3.2634   -0.0021 C   0  0  0  0  0  0  0  0  0 14
    7.4030    3.8661   -0.0064 C   0  0  0  0  0  0  0  0  0 15
    0.1556   -4.2490   -0.0050 C   0  0  0  0  0  0  0  0  0 16
    5.8713    5.7262    0.0008 C   0  0  0  0  0  0  0  0  0 17
    2.4948   -4.5844   -0.0015 C   0  0  0  0  0  0  0  0  0 18
    7.2361    5.1903   -0.0020 C   0  0  0  0  0  0  0  0  0 19
    1.1688   -5.1148   -0.0040 C   0  0  0  0  0  0  0  0  0 20
    9.2791   -2.9753   -0.0163 C   0  0  0  0  0  0  0  0  0 21
    5.8140    0.3502   -0.1898 H   0  0  0  0  0  0  0  0  0 22
    5.0830   -0.2258    1.3279 H   0  0  0  0  0  0  0  0  0 23
    4.4396   -2.3642    0.1806 H   0  0  0  0  0  0  0  0  0 24
    5.2309   -1.7871   -1.3061 H   0  0  0  0  0  0  0  0  0 25
    2.8715    2.5539   -0.7114 H   0  0  0  0  0  0  0  0  0 26
    3.1291    2.3264    1.0354 H   0  0  0  0  0  0  0  0  0 27
    1.7563   -0.1916    1.0952 H   0  0  0  0  0  0  0  0  0 28
    1.3558   -0.0206   -0.6310 H   0  0  0  0  0  0  0  0  0 29
    6.5519   -3.0082    1.1886 H   0  0  0  0  0  0  0  0  0 30
    6.5914   -3.6062   -0.4877 H   0  0  0  0  0  0  0  0  0 31
    8.0458   -1.5484   -1.0460 H   0  0  0  0  0  0  0  0  0 32
    8.1759   -1.2799    0.7091 H   0  0  0  0  0  0  0  0  0 33
    6.4217    1.8275   -0.0067 H   0  0  0  0  0  0  0  0  0 34
   -0.4410   -2.0380    0.0184 H   0  0  0  0  0  0  0  0  0 35
    3.7979    5.3236    0.0064 H   0  0  0  0  0  0  0  0  0 36
    3.7392   -2.9291   -0.0011 H   0  0  0  0  0  0  0  0  0 37
    8.4154    3.4621   -0.0089 H   0  0  0  0  0  0  0  0  0 38
   -0.8683   -4.6228   -0.0127 H   0  0  0  0  0  0  0  0  0 39
    5.7154    6.8050    0.0037 H   0  0  0  0  0  0  0  0  0 40
    3.3472   -5.2637    0.0008 H   0  0  0  0  0  0  0  0  0 41
    8.0965    5.8595   -0.0006 H   0  0  0  0  0  0  0  0  0 42
    0.9916   -6.1903   -0.0050 H   0  0  0  0  0  0  0  0  0 43
  1  3  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2 21  3  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  7  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  9  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  8  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 10  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 12  2  0  0  0
  8 14  1  0  0  0
  9 11  2  0  0  0
  9 13  1  0  0  0
 10 21  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 15  1  0  0  0
 11 34  1  0  0  0
 12 16  1  0  0  0
 12 35  1  0  0  0
 13 17  2  0  0  0
 13 36  1  0  0  0
 14 18  2  0  0  0
 14 37  1  0  0  0
 15 19  2  0  0  0
 15 38  1  0  0  0
 16 20  2  0  0  0
 16 39  1  0  0  0
 17 19  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22401907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAAAAAADADBGAQwAIMAAACQBiBCAACCAAAgAAAIiAAIBIgIoCKAkRGEIAhggACIiA8QgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dibenzylamino)pentanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-[bis(phenylmethyl)amino]pentanenitrile

> <PUBCHEM_IUPAC_NAME>
5-(dibenzylamino)pentanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[bis(phenylmethyl)amino]pentanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dibenzylamino)valeronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2/c20-14-8-3-9-15-21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,15-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
YWUHTEUVGVRCKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
278.178

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.391

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN(CCCCC#N)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN(CCCCC#N)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.178

> <PUBCHEM_TOTAL_CHARGE>
0

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
8  12  8
8  14  8
9  11  8
9  13  8

$$$$
