51594998
  -OEChem-04252413212D

 60 63  0     1  0  0  0  0  0999 V2000
    4.5981    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5311    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3301   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -3.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -4.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051   -5.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051   -4.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932   -5.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -6.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -5.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  2  0  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
51594998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHgAQCAAADBzhnwY/0JfIEgCgAzZnZASCgCkxAqAJ2KA4bJiKfuLA2dGUdAhu0APY2CeQwOAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(S)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]phenyl]-(2-pyridyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(S)-[2-[4-[(2-propyl-5-pyrimidinyl)methyl]-1-piperazin-4-iumyl]phenyl]-(2-pyridinyl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>S</I>)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]phenyl]-pyridin-2-ylmethanol

> <PUBCHEM_IUPAC_NAME>
(S)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]phenyl]-pyridin-2-ylmethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(S)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]phenyl]-pyridin-2-yl-methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(S)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]phenyl]-(2-pyridyl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N5O/c1-2-7-23-26-16-19(17-27-23)18-28-12-14-29(15-13-28)22-10-4-3-8-20(22)24(30)21-9-5-6-11-25-21/h3-6,8-11,16-17,24,30H,2,7,12-15,18H2,1H3/p+1/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUCXYWTXJGGYNU-DEOSSOPVSA-O

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
404.24503560

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N5O+

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC=C(C=N1)C[NH+]2CCN(CC2)C3=CC=CC=C3C(C4=CC=CC=N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC=C(C=N1)C[NH+]2CCN(CC2)C3=CC=CC=C3[C@@H](C4=CC=CC=N4)O

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.24503560

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  1  6
12  14  8
12  15  8
13  17  8
13  18  8
14  19  8
15  20  8
19  21  8
20  21  8
22  25  8
25  27  8
27  30  8
28  30  8
4  17  8
4  23  8
5  18  8
5  23  8
6  22  8
6  28  8

$$$$