34274
  -OEChem-05062420542D

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    8.7342    1.1630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    0.4742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -0.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    1.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -2.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    2.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406   -1.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -2.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161    3.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    4.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -3.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -3.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -4.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgIUAAAADArhmCYxwIJQAACgAyZiZACCAAEgBwAoiAAwZpgIZKKBk5GAIABgkAAIyAcQgMAOAABAIAADAAAAAIBAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-allyloxy-7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-5-(2-chlorophenyl)-<I>N</I>-prop-2-enoxy-3<I>H</I>-1,4-benzodiazepin-2-amine

> <PUBCHEM_IUPAC_NAME>
7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
allyloxy-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DTMPGSXFUXZBDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
359.0592175

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
360.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
46

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.0592175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  15  8
10  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
7  13  8
7  9  8
9  14  8

$$$$