68777
  -OEChem-04262414402D

 47 50  0     0  0  0  0  0  0999 V2000
    7.0444    2.1821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    2.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -4.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    4.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -4.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -5.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -5.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -5.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -3.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -1.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    2.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    3.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    3.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    4.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    5.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    5.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAGAAAAAAAAAAwYAAABAAAAAABQAAAHgIAAAAADQrhmCYwwIMABACoAyVyVACCAAAhBwAIiACoZpgKYKLBk5GXIAhkhgDYyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3<I>H</I>-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
PLRHQQPBNXIHAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
368.1291556

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1COCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1COCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.1291556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
12  17  8
13  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$