3213272
  -OEChem-05181312122D

 51 56  0     1  0  0  0  0  0999 V2000
    7.9930   -0.9931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9858    2.7151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368    0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -0.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -0.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6612   -2.4646    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5763   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2425   -2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7971   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7971    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6038    2.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911    3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911    3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399   -2.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793   -1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2683   -1.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7427   -3.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6592   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -4.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3046   -3.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5828   -2.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867    1.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152    0.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111    1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    1.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6536    4.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9248    4.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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 12  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
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3213272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASJEgAA8WIAAAAAAAEix/AAAHgQAAAAADBzl3gexz/MIFAikAyRiZACD2KFhKjBJmDg+7JgfJuLk+ZunMCpmwBnu6Aew0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S2/c1-3-16(26-5-1)10-23-22-25(12-17-4-2-6-29-17)11-15-7-14-8-19-20(28-13-27-19)9-18(14)24-21(15)30-22/h2,4,6-9,16H,1,3,5,10-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
RYBZNTPDVWWUIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
439.102434

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.55044

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1)CN=C2N(CC3=C(S2)N=C4C=C5C(=CC4=C3)OCO5)CC6=CC=CS6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(OC1)CN=C2N(CC3=C(S2)N=C4C=C5C(=CC4=C3)OCO5)CC6=CC=CS6

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.102434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  18  8
15  19  8
19  20  8
2  22  8
2  30  8
20  21  8
20  23  8
21  24  8
22  27  8
23  25  8
24  26  8
25  26  8
27  29  8
29  30  8
8  18  8
8  21  8
9  13  3

$$$$