60157470
  -OEChem-05102412382D

 52 54  0     1  0  0  0  0  0999 V2000
   10.1921    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8134    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5523    3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    0.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -3.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -4.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -3.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028    3.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    4.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    3.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2607    1.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0426    2.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6459    3.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    3.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    3.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597    2.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADUzBngQ+yPPMFACoAzRnXACCgCAxAiAI2CA4ZJkIIOLAkZGMIAhglADIyAcQgMAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[4-[1-(1-methylindol-3-yl)ethyl]phenyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-(1-methyl-3-indolyl)ethyl]phenyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[4-[1-(1-methylindol-3-yl)ethyl]phenyl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[4-[1-(1-methylindol-3-yl)ethyl]phenyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[4-[1-(1-methylindol-3-yl)ethyl]phenyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[1-(1-methylindol-3-yl)ethyl]phenyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O2/c1-15(19-14-24(5)20-9-7-6-8-18(19)20)16-10-12-17(13-11-16)23-21(25)26-22(2,3)4/h6-15H,1-5H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YTQJYNJELUKXSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
350.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)NC(=O)OC(C)(C)C)C2=CN(C3=CC=CC=C32)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)NC(=O)OC(C)(C)C)C2=CN(C3=CC=CC=C32)C

> <PUBCHEM_CACTVS_TPSA>
43.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  14  8
10  15  8
12  18  8
13  19  8
14  21  8
15  22  8
18  19  8
20  21  8
20  22  8
3  8  8
3  9  8
5  11  3
6  7  8
6  9  8
7  12  8
7  8  8
8  13  8

$$$$