71296124
  -OEChem-05072410412D

 43 45  0     0  0  0  0  0  0999 V2000
    8.1465   -0.1334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437    2.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951    1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2254   -0.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7763    1.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -3.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -3.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741    1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646    2.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -3.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770    3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    3.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4882   -2.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3343   -1.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx/AAAHgQQAAAADAzF3gayx/JIFAigAyRiRACCiCAhKjAImLI2bJgMJuLksZuEMCxk0BHo6AewwPAOAEABACAGIAAAgAIAQAxAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,7-dimethoxyacridin-1-yl)sulfanylpropan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,7-dimethoxy-1-acridinyl)thio]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,7-dimethoxyacridin-1-yl)sulfanylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
3-(2,7-dimethoxyacridin-1-yl)sulfanylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,7-dimethoxyacridin-1-yl)sulfanylpropan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2,7-dimethoxyacridin-1-yl)thio]propylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O2S/c1-21-13-4-5-15-12(10-13)11-14-16(20-15)6-7-17(22-2)18(14)23-9-3-8-19/h4-7,10-11H,3,8-9,19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JSVSTBQDWUPGFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
328.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=CC3=C(C=CC(=C3SCCCN)OC)N=C2C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=CC3=C(C=CC(=C3SCCCN)OC)N=C2C=C1

> <PUBCHEM_CACTVS_TPSA>
82.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  18  8
12  16  8
14  16  8
17  19  8
18  21  8
19  21  8
4  11  8
4  8  8
6  10  8
6  7  8
6  8  8
7  12  8
8  14  8
9  10  8
9  11  8
9  17  8

$$$$