69963013
  -OEChem-04262400402D

 85 84  0     1  0  0  0  0  0999 V2000
    1.4030    7.6800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    8.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    6.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409   15.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4789   10.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8070    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409   14.0500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4789    9.0850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749   13.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129    8.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749   12.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129    7.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   13.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449    8.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7469    7.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409   12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4789    7.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   11.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7469    6.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409   11.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4789    6.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1870    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4779    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1170   14.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0349    8.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819    8.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6549    9.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0158    7.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4040   15.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0158   10.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9420   10.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0158    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69963013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADDzhmAYyBoLAAoCAAiBCADACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;1-phenylpropan-2-amine;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1-phenyl-2-propanamine;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1-phenylpropan-2-amine;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1-phenylpropan-2-amine;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1-phenylpropan-2-amine;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;(1-methyl-2-phenyl-ethyl)amine;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3.2C9H13N.H2O4S/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
VVKVNGCBSOCGMI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
579.29782196

> <PUBCHEM_MOLECULAR_FORMULA>
C29H45N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
579.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
579.29782196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  10  3
19  11  3
15  20  8
15  21  8
13  2  3
20  26  8
21  27  8
24  31  8
24  33  8
25  32  8
25  34  8
26  28  8
27  28  8
31  35  8
32  36  8
33  37  8
34  38  8
35  39  8
36  40  8
37  39  8
38  40  8

$$$$