2776492
 OpenBabel05082101102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2776492

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAACAAADAjhmAYywIMAAgCAAiRCQACCAAAhAgAIiAAIbIgIdiLAkZGUcAhkwAHI2AeQ0CMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(4-methylpiperazin-1-yl)phenyl]methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
[4-(4-methyl-1-piperazinyl)phenyl]methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(4-methylpiperazin-1-yl)phenyl]methanol

>  <PUBCHEM_IUPAC_NAME>
[4-(4-methylpiperazin-1-yl)phenyl]methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(4-methylpiperazin-1-yl)phenyl]methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-methylpiperazino)phenyl]methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,15H,6-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCAGHLIBKHFJDU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
206.141913

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)CO

>  <PUBCHEM_CACTVS_TPSA>
26.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.141913

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
8  10  8
8  11  8

$$$$
