16193591
  -OEChem-04252400232D

 40 42  0     0  0  0  0  0  0999 V2000
    6.1871    2.8184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -3.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADQjF2gS+wZPMEAisAjV3VACDgKA1CjBI2D04ZNgIIPrg1ZGEIYxglADoyUcYgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-isopropylphenyl)-3-pyrrol-1-yl-thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-propan-2-ylphenyl)-3-(1-pyrrolyl)-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-propan-2-ylphenyl)-3-pyrrol-1-yl-thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-p-cumenyl-3-pyrrol-1-yl-thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2OS/c1-13(2)14-5-7-15(8-6-14)19-18(21)17-16(9-12-22-17)20-10-3-4-11-20/h3-13H,1-2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DNJTUHNORWLHBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
310.11398438

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)NC(=O)C2=C(C=CS2)N3C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)NC(=O)C2=C(C=CS2)N3C=CC=C3

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.11398438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1  15  8
1  20  8
10  14  8
11  13  8
11  14  8
12  15  8
12  17  8
17  20  8
18  21  8
19  22  8
21  22  8
3  18  8
3  19  8
6  10  8
6  9  8
9  13  8

$$$$