68618
  -OEChem-10191521192D

 39 40  0     1  0  0  0  0  0999 V2000
    7.5870   -0.7977    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -3.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -2.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9470    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -3.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 29  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAgAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAwCAAADDzjngYyxvLJlgCwByRiRACiiCAhIiAImaA+bJgPtuLEsZuGOCjm0Bnb6A+w0KMOAAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-hydroxy-3-(isopropylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-iodanyl-4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-hydroxy-3-(isopropylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WGSPBWSPJOBKNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
399.044375

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18IN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.22679

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.044375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
11  13  8
11  16  8
12  17  8
13  18  8
16  19  8
17  20  8
18  20  8
7  3  3
5  13  8
5  19  8

$$$$