5190
  -OEChem-10101305032D

 65 69  0     1  0  0  0  0  0999 V2000
    6.3301   -0.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -5.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260   -4.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -5.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 54  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 29  1  0  0  0  0
  5 34  1  0  0  0  0
  5 64  1  0  0  0  0
  6 35  3  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  2  0  0  0  0
 19 53  1  0  0  0  0
 20 24  2  0  0  0  0
 20 52  1  0  0  0  0
 21 26  2  0  0  0  0
 21 56  1  0  0  0  0
 22 25  2  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 60  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 33  2  0  0  0  0
 32 63  1  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAQCAAADDzhngYwxvPJlgCwByRiRACiiCAhIiAImSA+bJgP9uLEsZuWOCjm0Bnb6A+w0OMOAAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxy-propoxy]-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[4-(diphenylmethyl)-1-piperazinyl]-2-hydroxypropoxy]-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[4-(diphenylmethyl)piperazin-1-yl]-2-oxidanyl-propoxy]-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-benzhydrylpiperazino)-2-hydroxy-propoxy]-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2

> <PUBCHEM_IUPAC_INCHIKEY>
BYBYHCOEAFHGJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
466.236876

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5741

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(COC2=CC=CC3=C2C=C(N3)C#N)O)C(C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(COC2=CC=CC3=C2C=C(N3)C#N)O)C(C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
75.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.236876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
14  17  8
14  19  8
15  18  8
15  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  26  8
22  25  8
23  26  8
24  25  8
27  28  8
27  30  8
28  29  8
28  31  8
29  32  8
30  33  8
31  34  8
32  33  8
5  29  8
5  34  8

$$$$