65719653
  -OEChem-05042417162D

 40 41  0     0  0  0  0  0  0999 V2000
    5.0981    0.6092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    4.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    2.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    3.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    5.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65719653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5JIFAikAyRiRACC+KBhKjgIiLQ2rJgNJqKksRuEMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]butan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-1-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine

> <PUBCHEM_IUPAC_NAME>
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]butylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2S/c1-18-13-7-6-11(9-14(13)19-2)12-10-20-15(17-12)5-3-4-8-16/h6-7,9-10H,3-5,8,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZPFSMAPTLVTHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
292.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CCCCN)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CCCCN)OC

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
1  9  8
11  13  8
12  14  8
12  15  8
14  16  8
15  18  8
16  17  8
17  18  8
4  11  8
4  9  8

$$$$