NMPC 1365-Oxalic acid, monoamide, n-propyl, pentadecyl ester (6420342)
 OpenBabel01112406433D

 63 62  0  0  0  0  0  0  0  0999 V2000
    1.1778   -0.0193    0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.2781    1.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.8948   -1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.1799   -0.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    4.0600   -5.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.6327   -3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    4.8271   -6.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    4.6663   -3.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    6.3197   -6.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.2897   -3.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    6.5831   -6.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    2.2511   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    6.1227   -7.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    2.5563   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    6.8457   -8.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    2.0689   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    8.3670   -8.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.5451   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850    8.7928   -8.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.6478    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.5024   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0956   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.0426   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -0.3284   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    4.0597   -5.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    3.0050   -5.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    5.6456   -3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    4.0525   -2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    4.3666   -7.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    4.7148   -6.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    5.3450   -4.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    5.1047   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    6.8229   -6.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    6.7865   -5.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    2.9255   -4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    3.3804   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    7.6507   -6.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    6.0855   -5.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    2.1723   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.2761   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    6.2625   -7.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    5.0437   -7.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    3.6296   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    2.1079   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    6.4523   -9.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    6.6066   -8.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    2.4925   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.4610    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    8.7949   -9.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    8.7925   -7.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    0.0679   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    0.3070   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    8.3844   -9.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    9.8830   -8.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    8.4531   -7.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    0.8577    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.5501    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.3872   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -1.4886    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.8631   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459    0.4219   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -1.0463   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363    0.1750   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  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 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  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 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
6420342

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADhgAYCCALABAAIAAGQGAIAAAAAAAAAAIDIAAACAAIAACQHAAAEFgCQAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentadecyl 2-oxo-2-(propylamino)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-2-(propylamino)acetic acid pentadecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentadecyl 2-oxo-2-(propylamino)acetate

>  <PUBCHEM_IUPAC_NAME>
pentadecyl 2-oxo-2-(propylamino)acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentadecyl 2-oxidanylidene-2-(propylamino)ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-2-(propylamino)acetic acid pentadecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20(23)19(22)21-17-4-2/h3-18H2,1-2H3,(H,21,22)

>  <PUBCHEM_IUPAC_INCHIKEY>
MRKIFDSUIBOAMN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.9

>  <PUBCHEM_EXACT_MASS>
341.29299411

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H39NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
341.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCOC(=O)C(=O)NCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCOC(=O)C(=O)NCCC

>  <PUBCHEM_CACTVS_TPSA>
55.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.29299411

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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

$$$$
