1595
  Mrv1652305271900232D          

 21 23  0  0  0  0            999 V2000
    2.3403    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -2.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.1255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1107    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
T3D3057

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

> <INCHI_KEY>
KJONHKAYOJNZEC-UHFFFAOYSA-N

> <FORMULA>
C15H11N3O3

> <MOLECULAR_WEIGHT>
281.2661

> <EXACT_MASS>
281.080041233

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.672964280229994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5479600116666665

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.658611394121115

> <JCHEM_PKA_STRONGEST_BASIC>
2.6501462430155946

> <JCHEM_POLAR_SURFACE_AREA>
84.6

> <JCHEM_REFRACTIVITY>
78.21170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gerson

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3057

> <NAME>
Nitrazepam

> <CAS>
146-22-5

> <SYNONYMS>
1, 3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one; 1,3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one; 2,3-Dihydro-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-on; 2,3-dihydro-7-Nitro-5-phenyl-1H-1,4-benzodiazepin-2-one; 7-Nitro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-Nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one; Alodorm; Apodorm; Arem; Atempol; Benzalin; Calsmin; Eatan; Eunoctin; Gerson; Hipnax; Hipsal; Ibrovek; Imeson; Imesont; Insoma; Mogadon; N-Desmethylnimetazepam; Nelbon; Nelmat; Neozepam; Neuchlonic; Nitrados; Nitrazadon; Nitrazepamum; Nitrosun; Ormodon; Pacisyn; Paxadorm; Paxisyn; Pelson; Persopit; Radedorm; Relact; Remnos; Ro 4-5360; Ro 5-3059; Somitran; Somnite; Sonebon; Sonnolin; Surem; Trazenin; Unisomnia

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

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