166581
  -OEChem-04252422582D

 34 36  0     0  0  0  0  0  0999 V2000
    7.0444   -0.1360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    2.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    3.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    3.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    3.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 11  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAABAAAAAABAAAAHgIQAAAADArBmCQwwILAAACoAyVyVACCAAAhBwAIiACgZpgIYKLBk5GUIAhglADIyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-(1-cyclohexenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
FDRMSENAXZDFTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
274.0872908

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
274.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CC1)C2=NCC(=O)NC3=C2C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CC1)C2=NCC(=O)NC3=C2C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.0872908

> <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  13  8
12  15  8
13  16  8
15  18  8
16  19  8
18  19  8

$$$$