70680600
  -OEChem-05102400352D

 31 33  0     1  0  0  0  0  0999 V2000
    5.8417   -3.5415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    2.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    3.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.4607    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6540    1.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8908   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -0.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -2.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -0.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511   -2.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    3.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  6  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAABAAAAFiBAAAAHgIQAAAADSrBmCQwwILAAACIAiVSUACCAAAhBwAIiIEIZogIIDrB05GEIAhgkADIyAcYiMCOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-2-chloro-5,5<I>a</I>,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-2-chloranyl-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohept[b]indole-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h2-7,10,13,17H,1H2,(H2,16,18)/t10-,13?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MXRUMAPCZFVVDO-NKUHCKNESA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
260.0716407

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
260.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC(C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C[C@@H](C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.0716407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  17  8
16  18  8
17  18  8
5  3  3
6  13  6
8  15  8
8  9  8
9  16  8

$$$$