3779
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 32 32  0     1  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -3.2729    3.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.8637    4.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0109   -2.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7182   -0.4975   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.4662   -3.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.5033    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.5073   -4.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    0.5006   -4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.6676    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.2011    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -2.1280    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.2527    2.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.4159    3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.3814    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.5874   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.1202   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.4635   -3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.2935   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.4900   -4.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.8452   -5.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.5299   -3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.1628   -4.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    1.4980   -4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -1.1961   -4.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -2.2182    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    1.1077    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8301    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.2993    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -4.0719    3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -2.4608    4.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol

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

> <PUBCHEM_IUPAC_INCHIKEY>
JWZZKOKVBUJMES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
211.120843

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
211.25758

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.120843

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$