68300183
  -OEChem-04262402502D

 50 52  0     1  0  0  0  0  0999 V2000
    2.0000    0.1295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1279    0.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6279   -0.0045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1279    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1279   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079    0.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    1.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -1.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    1.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -1.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479    0.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    1.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1648    2.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3179    2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910    1.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  8  4  1  6  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  9  5  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  1  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68300183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBAAAAHgIQAAAADSrBmCQywIPAAACIAiVSUACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcciYCeAABAIAACAAAQAIDAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-chloro-indoline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S,2R,4S)-2-amino-4-[dimethylamino(oxo)methyl]cyclohexyl]-5-chloro-2,3-dihydro-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>,2<I>R</I>,4<I>S</I>)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-chloro-2,3-dihydro-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-chloro-2,3-dihydro-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1S,2R,4S)-2-azanyl-4-(dimethylcarbamoyl)cyclohexyl]-5-chloranyl-2,3-dihydro-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-5-chloro-indoline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25ClN4O2/c1-23(2)18(25)10-3-5-15(13(20)8-10)22-17(24)16-9-11-7-12(19)4-6-14(11)21-16/h4,6-7,10,13,15-16,21H,3,5,8-9,20H2,1-2H3,(H,22,24)/t10-,13+,15-,16?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOBWSFOFODYTHF-FUBYOFLRSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
364.1666037

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C1CCC(C(C1)N)NC(=O)C2CC3=C(N2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)[C@H]1CC[C@@H]([C@@H](C1)N)NC(=O)C2CC3=C(N2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.1666037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  14  5
15  16  3
18  19  8
18  22  8
19  23  8
22  24  8
23  25  8
24  25  8
8  4  6
9  5  6

$$$$