11476171
  -OEChem-10121501502D

 62 67  0     0  0  0  0  0  0999 V2000
    4.0035    2.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -5.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -2.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761   -3.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032   -6.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409   -5.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0396   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177    1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    4.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    6.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -4.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -3.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -4.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -3.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7838   -6.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -6.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -4.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562   -4.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -6.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   -5.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -1.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    1.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    0.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    1.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    3.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    3.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    4.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    5.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    6.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    5.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    6.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  2  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  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
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 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 49  1  0  0  0  0
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 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11476171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAB4gWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADSzhmwY9tt9MFACgAjJnZACCiCkxIKAJ2CAuTJiMLmLE+duGPCjswBPI6CeQ0PIOgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-benzyloxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-[3-(1-azetidinylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)-4-pyrrolo[2,3-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME>
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-benzoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
AECDBHGVIIRMOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
439.237211

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
439.55206

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC(=CC=C5)OCC6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC(=CC=C5)OCC6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.237211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
16  18  8
17  18  8
17  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
28  29  8
28  30  8
29  31  8
3  15  8
3  16  8
30  32  8
31  33  8
32  33  8
4  15  8
4  21  8
5  19  8
5  21  8

$$$$