20837046
 OpenBabel05082101102D

 67 66  0  0  1  0  0  0  0  0999 V2000
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  5 25  1  0  0  0  0
  5 61  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 49  1  0  0  0  0
 18  5  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  1  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20837046

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
358

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjhgAYCCALABAAIAACQGAAAAAAAAAAAAIGIAAECABIAgCAHAAAEFgAQAAGIwKAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tridecyl (2S)-2-(methoxycarbonylamino)-4-methyl-pentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(methoxycarbonylamino)-4-methylpentanoic acid tridecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tridecyl (2<I>S</I>)-2-(methoxycarbonylamino)-4-methylpentanoate

>  <PUBCHEM_IUPAC_NAME>
tridecyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tridecyl (2S)-2-(methoxycarbonylamino)-4-methyl-pentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(carbomethoxyamino)-4-methyl-valeric acid tridecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-20(23)19(17-18(2)3)22-21(24)25-4/h18-19H,5-17H2,1-4H3,(H,22,24)/t19-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VQSUYXXQBKHNTE-IBGZPJMESA-N

>  <PUBCHEM_XLOGP3_AA>
7.7

>  <PUBCHEM_EXACT_MASS>
371.303559

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H41NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
371.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
64.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.303559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
18  5  6

$$$$
