5359318
  -OEChem-04192423182D

 61 60  0     1  0  0  0  0  0999 V2000
    7.5079    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9409    7.8520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0749    7.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    4.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5369    3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    8.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    4.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    6.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    7.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    7.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    9.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    8.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    8.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    8.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4970    9.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    4.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0749    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
 12  2  1  1  0  0  0
  2 46  1  0  0  0  0
 13  3  1  1  0  0  0
  3 47  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
 10  8  1  1  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
 11  9  1  1  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
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 10 16  1  0  0  0  0
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 15 21  1  0  0  0  0
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 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
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 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
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 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyAILAAoCAAiBCADACAAAgAAAIiIAICIgKNiKAkRGEcAAk0AEYmAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-2-(methylamino)-1-phenyl-1-propanol;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>)-2-(methylamino)-1-phenylpropan-1-ol;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CAVQBDOACNULDN-KHFUBBAMSA-N

> <PUBCHEM_EXACT_MASS>
428.19810792

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.19810792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
14  18  8
14  20  8
15  19  8
15  21  8
18  24  8
19  25  8
12  2  5
20  26  8
21  27  8
24  28  8
25  29  8
26  28  8
27  29  8
13  3  5
10  8  5
11  9  5

$$$$