69968370
  -OEChem-05132409452D

 34 35  0     1  0  0  0  0  0999 V2000
    2.0000    0.3980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5443    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    1.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    0.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    0.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    1.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 18  1  0  0  0  0
  6  7  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 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  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 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69968370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQAAAADCrBmCQywILAAACIAiVSUACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcYiYCeAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-butyl-5-chloro-indoline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-butyl-5-chloro-2,3-dihydro-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-butyl-5-chloro-2,3-dihydro-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-butyl-5-chloro-2,3-dihydro-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-butyl-5-chloranyl-2,3-dihydro-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-butyl-5-chloro-indoline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17ClN2O/c1-2-3-6-15-13(17)12-8-9-7-10(14)4-5-11(9)16-12/h4-5,7,12,16H,2-3,6,8H2,1H3,(H,15,17)/t12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIMCUNBDQORTAI-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
252.1029409

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
252.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1CC2=C(N1)C=CC(=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)[C@H]1CC2=C(N1)C=CC(=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.1029409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  15  8
12  16  8
15  16  8
5  9  6
7  10  8
7  8  8
8  12  8

$$$$