66486439
  -OEChem-04252412352D

 42 45  0     0  0  0  0  0  0999 V2000
    3.6123    1.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    0.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -1.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -3.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    3.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    1.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    2.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -2.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    0.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    3.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    4.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -4.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 24  2  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
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 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66486439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAAB0AAAHgAAAAAADAjBmgQ8wJMIEACoAzV3VACCgCAxAiAI2CE4dJgIYPLAkZGUIAhghgDIyAcYiAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-4-(4-pyridyl)-3H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(phenylmethyl)-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-4-pyridin-4-yl-3<I>H</I>-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
1-benzyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(phenylmethyl)-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-4-(4-pyridyl)-3H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O/c25-21-14-19(17-10-12-22-13-11-17)23-18-8-4-5-9-20(18)24(21)15-16-6-2-1-3-7-16/h1-13H,14-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
CHUWVKLRYKFEEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
327.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=NC2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=NC2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  16  8
11  17  8
12  15  8
13  19  8
13  20  8
14  18  8
15  18  8
16  21  8
17  22  8
19  24  8
20  25  8
21  23  8
22  23  8
4  24  8
4  25  8
6  12  8
6  9  8
9  14  8

$$$$