NMPC 216-2-Amino-1,3,4-octadecanetriol (248575)
 OpenBabel01112401393D

 61 60  0  0  1  0  0  0  0  0999 V2000
    0.7984   -0.3333    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.8328    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -5.2232   -1.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.4691   -3.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.4175   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.2496   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.8334   -2.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.7129   -1.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0275   -1.5942   -3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.9732   -4.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.2238   -5.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -2.2430   -1.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4187   -2.7132   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -3.4031   -6.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -2.7842   -7.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -3.0494   -2.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7686   -2.7198   -7.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -4.0962   -7.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -4.9830   -9.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.4441   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -4.3747  -10.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855   -4.0737  -10.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    1.1676   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.8534   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.0403   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    1.2518   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -0.5507   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.4890   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.5245   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.6415   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -1.6270   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.3799   -5.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.1048   -4.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -0.6867   -5.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.7872   -4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -2.4597   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -2.8146   -5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -3.2530   -4.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -4.4666   -6.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -3.3786   -6.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -3.3501   -8.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -1.7708   -7.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -3.2422   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -2.1875   -8.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055   -2.1015   -7.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -3.9594   -7.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -4.6266   -6.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -5.9436   -8.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -5.2134   -8.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -5.0369   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -4.3221   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.3920    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -2.0863    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.7252   -4.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.4601   -3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -5.0761  -11.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -3.4598  -10.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -4.9747  -10.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878   -3.6905  -11.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   -3.3118   -9.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -4.6042   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 52  1  0  0  0  0
  2 12  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  1  0  0  0  0
  3 61  1  0  0  0  0
  4 16  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 21 22  1  0  0  0  0
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 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
248575

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAAAAAAAAAAAAAAAAAAAIAAAAADEAIAgAAAQAAHEAABAAHQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyloctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminooctadecane-1,3,4-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
317.29299411

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H39NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
317.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(C(CO)N)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(C(C(CO)N)O)O

>  <PUBCHEM_CACTVS_TPSA>
86.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.29299411

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
12  36  3
16  43  3
8  29  3

$$$$
