51863990
  -OEChem-04262402452D

 60 61  0     0  0  0  0  0  0999 V2000
    5.5747   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    4.7420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4969    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    5.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    4.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    5.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    4.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    6.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    6.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    6.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    5.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    5.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    6.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    5.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    4.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    6.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    6.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    6.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
51863990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLU+rJgNZrqk9RuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]ethyl-diisopropyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]ethyl-di(propan-2-yl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]ethyl-di(propan-2-yl)azanium

> <PUBCHEM_IUPAC_NAME>
2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]ethyl-di(propan-2-yl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]ethyl-di(propan-2-yl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]ethyl-diisopropyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31N3O3S/c1-14(2)24(15(3)4)10-9-22-20(25)12-17-13-28-21(23-17)16-7-8-18(26-5)19(11-16)27-6/h7-8,11,13-15H,9-10,12H2,1-6H3,(H,22,25)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
WMPHTAUTFYVRFS-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
406.21643806

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32N3O3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
406.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)[NH+](CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[NH+](CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.21643806

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  19  8
1  20  8
18  19  8
21  22  8
21  23  8
22  24  8
23  26  8
24  25  8
25  26  8
7  18  8
7  20  8

$$$$