16326480
  -OEChem-05102414332D

 47 48  0     1  0  0  0  0  0999 V2000
    5.8301    5.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    5.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16326480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF2AayB4PABAiMAiFSEACDCIAgKBBIiJkODIgMZjKksRuUMChk1hGoqAeY2IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-thienyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-thiophenyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-thiophen-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-thiophen-3-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-thiophen-3-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-thienyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N2O2S/c1-20(2)17(15-5-7-16(22-3)8-6-15)12-19-18(21)9-4-14-10-11-23-13-14/h5-8,10-11,13,17H,4,9,12H2,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ORJGOUMNJNMVFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
332.15584919

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(CNC(=O)CCC1=CSC=C1)C2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(CNC(=O)CCC1=CSC=C1)C2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.15584919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1  21  8
1  22  8
11  16  8
12  17  8
16  18  8
17  18  8
19  20  8
19  21  8
20  22  8
6  7  3
8  11  8
8  12  8

$$$$