58300360
  -OEChem-04252409062D

 33 35  0     0  0  0  0  0  0999 V2000
    6.7619    0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -3.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -1.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  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
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58300360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzBngQ/0LcMGACoA7R3ZACCgCk1AqAJ2CE4ZNiIKPrA3dGEJYhogALIyecciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[7-(phenylmethyl)-6-pyrrolo[1,2-c]pyrimidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[7-(phenylmethyl)pyrrolo[1,2-c]pyrimidin-6-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O/c1-12(19)15-10-14-7-8-17-11-18(14)16(15)9-13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNBGJMRYNUTEHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
250.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(N2C=NC=CC2=C1)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(N2C=NC=CC2=C1)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
34.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  15  8
13  17  8
14  18  8
17  19  8
18  19  8
2  10  8
2  4  8
2  7  8
3  10  8
3  15  8
4  6  8
6  8  8
7  12  8
7  8  8
9  13  8
9  14  8

$$$$