2818
  -OEChem-05142407402D

 42 45  0     0  0  0  0  0  0999 V2000
    8.7204   -1.4271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -2.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    0.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    1.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    1.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    2.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    3.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    2.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520   -0.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -3.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -3.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 35  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 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAABAAAAAABAAAAHAIQAAAADArBECQzwIPAAACgAyRiRACCAAAhBwAIiAA4dpiIYCLBk5GUIAhokALIyCcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-6-(4-methyl-1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-6-(4-methylpiperazin-1-yl)-5<I>H</I>-benzo[b][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-6-(4-methylpiperazino)-5H-benzo[b][1,4]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZUXABONWMNSFBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
326.1298243

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
30.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.1298243

> <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  13  8
11  15  8
13  17  8
14  16  8
14  18  8
15  19  8
16  21  8
17  20  8
18  22  8
19  20  8
21  23  8
22  23  8

$$$$