2049551
  -OEChem-04262402162D

 37 40  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
    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
    5.2619    0.4753    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
    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
    5.9674    2.4367    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
    5.6103   -3.1810    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
    2.0000   -0.0247    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
    4.6318    3.9253    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
    5.6103    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.4753    0.0000 H   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
    6.3815    1.9753    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
    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
    6.8848    3.5151    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
    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
    5.8029    4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  2  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2049551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHAIAAAAADArBGyQ/8N8MEACgAjZnZACCgCkxBqAJ2CAoZpiIKGLB29GEJAhogALIyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14ClN3/c1-13-7-9-15(10-8-13)23-11-16(14-5-3-2-4-6-14)17-18(20)21-12-22-19(17)23/h2-12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YXFXRKMVZRLEBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
319.0876252

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
319.8

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

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

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.0876252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
10  15  8
12  17  8
13  18  8
14  20  8
15  21  8
16  17  8
16  18  8
2  7  8
2  8  8
20  23  8
21  23  8
3  19  8
3  7  8
4  11  8
4  19  8
5  6  8
5  8  8
6  11  8
6  7  8
9  12  8
9  13  8

$$$$