56656255
  -OEChem-05142406492D

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    2.8660    2.8474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -3.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    3.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -3.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    4.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    5.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -4.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -4.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -4.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5 13  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
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 16 23  1  0  0  0  0
 16 33  1  0  0  0  0
 17 24  2  0  0  0  0
 17 34  1  0  0  0  0
 18 26  1  0  0  0  0
 18 35  1  0  0  0  0
 19 27  2  0  0  0  0
 19 36  1  0  0  0  0
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 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
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 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56656255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHgIAAAAADA6BnyY39t8MFACgAyZjZACCiCkxJqAJ2CAubpiMLuLF+9uENChswBPI6CewwMAOgEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-7-(4-methoxyphenyl)-5,6-diphenyl-pyrrolo[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-7-(4-methoxyphenyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-7-(4-methoxyphenyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_NAME>
4-chloro-7-(4-methoxyphenyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-7-(4-methoxyphenyl)-5,6-diphenyl-pyrrolo[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-7-(4-methoxyphenyl)-5,6-diphenyl-pyrrolo[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18ClN3O/c1-30-20-14-12-19(13-15-20)29-23(18-10-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(26)27-16-28-25(22)29/h2-16H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JFTXWYIITCMHJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
411.1138399

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
411.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
39.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.1138399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
10  17  8
11  14  8
11  15  8
12  18  8
12  19  8
14  21  8
15  22  8
16  23  8
17  24  8
18  26  8
19  27  8
21  25  8
22  25  8
23  28  8
24  28  8
26  29  8
27  29  8
3  6  8
3  9  8
4  20  8
4  9  8
5  13  8
5  20  8
6  7  8
7  8  8
8  13  8
8  9  8

$$$$