69002508
  -OEChem-04262400102D

 38 41  0     1  0  0  0  0  0999 V2000
    2.0000    2.2734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -1.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -1.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8258   -0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2228   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5128   -0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -0.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574   -1.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    0.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157    0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -2.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273   -3.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244   -3.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -0.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   -2.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  6  0  0  0
  8 11  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69002508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAEAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB8AAAHgIQAAAADSrBlyQx0LfJkACoASdydACCgC2jF6AJmaC4dpiIaKLB27GUIAholgLIyCcQAAAOAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-1,2,3,4,4<I>a</I>,5,7,7<I>a</I>-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloro-1<I>H</I>-benzimidazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloranyl-1H-benzimidazol-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClN4O/c16-10-3-4-11-12(6-10)19-14(18-11)15(21)20-7-9-2-1-5-17-13(9)8-20/h3-4,6,9,13,17H,1-2,5,7-8H2,(H,18,19)/t9-,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZZHTVEJSJGTRBC-TVQRCGJNSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
304.1090889

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CN(CC2NC1)C(=O)C3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2CN(C[C@H]2NC1)C(=O)C3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
61

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.1090889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  15  8
5  16  8
6  15  8
6  17  8
7  22  6
8  23  6

$$$$