2729
  -OEChem-05072408042D

 39 41  0     0  0  0  0  0  0999 V2000
    8.1962   -0.9585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  3  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  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
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AABEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHAYAAAAADALBWCQyAYMAAAiAAiBCAAACAAAgDRAIiBgIAogIICKhExCEIAAggAAoiAcAgMAOAAIAIAAEAAAABABAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chloro-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-chlorothioxanthen-9-ylidene)-<I>N</I>,<I>N</I>-dimethylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-chloranylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WSPOMRSOLSGNFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
315.0848484

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClNS

> <PUBCHEM_MOLECULAR_WEIGHT>
315.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
28.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.0848484

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  20  8
15  21  8
16  20  8
17  21  8
4  8  1
6  10  8
6  12  8
7  11  8
7  13  8

$$$$