3779
  -OEChem-08231615292D

 32 32  0     1  0  0  0  0  0999 V2000
    3.4030    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.6550    0.0000 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

> <ALATIS_Standard_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/t11-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	9
2	C	10
3	C	12
4	C	14
5	C	11
6	C	6
7	C	7
8	C	8
9	C	15
10	C	13
11	C	5
12	N	4
13	O	3
14	O	2
15	O	1
16	H	21
17	H	22
18	H	26
19	H	25
20	H	24
21	H	23
22	H	28
23	H	30
24	H	27
25	H	17
26	H	18
27	H	19
28	H	16
29	H	20
30	H	32
31	H	31
32	H	29


> <ALATIS_Mixture_Map>

$$$$
