14051
 OpenBabel05082101102D

 42 39  0  0  1  0  0  0  0  0999 V2000
    3.9340    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5991    7.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    5.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    9.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    8.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    6.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    9.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    7.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  5  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  6  0  0  0
  8  6  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14051

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
109

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCAALAAgAAAAAAAAAAAAAAAAAAAIAIAAACUAAAAAAUQAAEEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
AUAHHJJRFHRVPV-BZDVOYDHSA-N

>  <PUBCHEM_EXACT_MASS>
276.137134

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H26Cl2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
277.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
64.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.137134

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  5  5
8  6  5

$$$$
