44142877
  -OEChem-04162415222D

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    2.0000    1.2412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -4.4122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.2254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    1.3230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7384    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3374    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7234    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2055    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    3.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5003    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9668    0.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    1.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064    2.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    2.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9994   -1.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8848   -3.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047    3.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0029    5.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
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  5  9  1  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44142877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAGAAAAAAAAAAAAAAAAAAAAAAAwYMEABYAAAACBUAAAHgIQAAAADCrBmCQxwIPAAACoAidydACCAAElBwAJiIE4ZsgIYDrB35GUIYhglgDIyccYiICOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,11-dichloro-7-(phenylmethyl)-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

> <PUBCHEM_IUPAC_NAME>
7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,11-bis(chloranyl)-7-(phenylmethyl)-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15Cl2N3O2/c24-14-6-8-18-16(11-14)23(30)28-20-9-7-15(25)12-17(20)22(29)27-19(21(28)26-18)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HIVDGWXIBYHGAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
435.0541321

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2C3=NC4=C(C=C(C=C4)Cl)C(=O)N3C5=C(C=C(C=C5)Cl)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2C3=NC4=C(C=C(C=C4)Cl)C(=O)N3C5=C(C=C(C=C5)Cl)C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.0541321

> <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>
11  12  8
11  18  8
12  19  8
13  16  8
15  21  8
15  22  8
16  17  8
16  20  8
17  23  8
18  24  8
19  25  8
20  26  8
21  28  8
22  29  8
23  27  8
24  25  8
26  27  8
28  30  8
29  30  8
5  13  8
5  9  8
7  17  8
7  9  8
8  10  3

$$$$