60166330
  -OEChem-04242409022D

 64 67  0     0  0  0  0  0  0999 V2000
    3.7320    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706   -0.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3812   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3597   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2632    1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742    0.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7674   -1.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3607   -2.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9449   -2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  2  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
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 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  3  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60166330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADEzBngQ+yPMMFADoG7V3XACCgCA1AiAI2CE4ZNgIYPLAlZGcIQhghgDIyYcYicCeSAACAAACAACQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-[4-(1-prop-2-ynylindole-5-carbonyl)benzoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[oxo-[4-[oxo-(1-prop-2-ynyl-5-indolyl)methyl]phenyl]methyl]-1-piperazinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-[4-(1-prop-2-ynylindole-5-carbonyl)benzoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-[4-(1-prop-2-ynylindole-5-carbonyl)benzoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-[4-(1-prop-2-ynylindol-5-yl)carbonylphenyl]carbonylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(1-propargylindole-5-carbonyl)benzoyl]piperazine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O4/c1-5-13-29-14-12-22-19-23(10-11-24(22)29)25(32)20-6-8-21(9-7-20)26(33)30-15-17-31(18-16-30)27(34)35-28(2,3)4/h1,6-12,14,19H,13,15-18H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CHQWHJLBPXQSFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
471.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC4=C(C=C3)N(C=C4)CC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC4=C(C=C3)N(C=C4)CC#C

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  19  8
15  20  8
19  24  8
20  25  8
21  24  8
21  25  8
22  23  8
22  29  8
23  28  8
23  30  8
26  28  8
26  31  8
29  31  8
30  32  8
7  22  8
7  32  8

$$$$
