24107
  -OEChem-04242419492D

 39 42  0     1  0  0  0  0  0999 V2000
    2.0000   -0.6237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    3.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    0.4801    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8816    2.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.0462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1522   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -0.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -1.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990   -1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    1.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -1.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    2.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -3.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    3.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    3.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    2.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    1.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAACxQAAAHgIAAAAADCrBmCQywIMAAACIAiVSUACCAAAhBwAIiACIZogIYCLB07GUIAhghgDIyAcQgMAOgABAIAASAAAAAIBAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-methyl-7,9,10,14<I>b</I>-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YAQKGZXXQNKEET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
312.1029409

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
312.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.1029409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
12  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  19  8
21  22  8
5  7  3
7  10  8
7  14  8
9  12  8
9  16  8

$$$$