70954390
  -OEChem-04262415072D

 34 35  0     1  0  0  0  0  0999 V2000
    2.0000    1.1806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.6241    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8335    2.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.9853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1279    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -2.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -1.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -0.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70954390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQAAAADQrBmCQywINAAACIAiVSUACCAAAhBwAIiAEIZogIIDrB15GEIAhgkADIyAcciMCOgABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-1-isobutyl-indoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-1-(2-methylpropyl)-2,3-dihydroindole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-1-(2-methylpropyl)-2,3-dihydroindole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-chloro-1-(2-methylpropyl)-2,3-dihydroindole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-1-(2-methylpropyl)-2,3-dihydroindole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-1-isobutyl-indoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17ClN2O/c1-8(2)6-16-7-11(13(15)17)10-5-9(14)3-4-12(10)16/h3-5,8,11H,6-7H2,1-2H3,(H2,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
UJGYQTPZYQVLGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
252.1029409

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
252.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN1CC(C2=C1C=CC(=C2)Cl)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN1CC(C2=C1C=CC(=C2)Cl)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.1029409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  16  8
13  17  8
16  17  8
5  11  3
7  12  8
7  8  8
8  13  8

$$$$