14052
 OpenBabel05082101102D

 38 37  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6  4  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14052

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
109

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCAALAAgAAAAAAAAAAAAAAAAAAAIAIAAACUAAAAAAUQAAEEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[2-[[(1S)-1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]-1-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[2-[[(2<I>S</I>)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-[[(2S)-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[2-[[(1S)-1-methylolpropyl]amino]ethylamino]butan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
AEUTYOVWOVBAKS-UWVGGRQHSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.1

>  <PUBCHEM_EXACT_MASS>
204.183778

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H24N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)NCCNC(CC)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](CO)NCCN[C@@H](CC)CO

>  <PUBCHEM_CACTVS_TPSA>
64.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.183778

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
5  3  5
6  4  5

$$$$
