56935233
  -OEChem-04242413212D

 47 51  0     0  0  0  0  0  0999 V2000
    2.8660    2.4753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -3.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -2.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -4.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -3.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  2  0  0  0  0
  4 12  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  2  0  0  0  0
 14 31  1  0  0  0  0
 15 23  1  0  0  0  0
 15 32  1  0  0  0  0
 16 24  2  0  0  0  0
 16 33  1  0  0  0  0
 17 25  1  0  0  0  0
 17 34  1  0  0  0  0
 18 26  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 29  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  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
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56935233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHAIAAAAADAqBHyQ38N8MEACgAyZjZACCgCkxBqAJ2CAoZpiIKOLB29GEJAhogALIyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18ClN3/c1-17-12-14-20(15-13-17)29-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(26)27-16-28-25(22)29/h2-16H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DPTDSDGPGIFMFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
395.1189253

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.1189253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
10  16  8
11  17  8
11  18  8
13  19  8
14  20  8
15  23  8
16  24  8
17  25  8
18  26  8
19  21  8
2  5  8
2  8  8
20  21  8
23  27  8
24  27  8
25  28  8
26  28  8
3  22  8
3  8  8
4  12  8
4  22  8
5  6  8
6  7  8
7  12  8
7  8  8
9  13  8
9  14  8

$$$$