4585
  -OEChem-04262416102D

 42 45  0     0  0  0  0  0  0999 V2000
    3.7230   -2.8279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -2.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616   -1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    1.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    2.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    2.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    3.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    3.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -0.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -3.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534   -1.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5827   -3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  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
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAQAAAAA8QAAABAAAAACBAAAAHAQQAAAADAjBUAQzwIPAAAigAiRiRACCEAAhAhAIiAAodJiIYCLgkZGUIAhokALoyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4-(4-methylpiperazin-1-yl)-5<I>H</I>-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-(4-methylpiperazino)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WXPNDRBBWZMPQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
312.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.14086783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  17  8
11  13  8
11  15  8
14  16  8
14  18  8
15  17  8
16  19  8
18  21  8
19  22  8
21  22  8

$$$$