4041
  -OEChem-10061700223D

 34 36  0     1  0  0  0  0  0999 V2000
    1.4113    4.0800    0.8740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.6314   -0.6907 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3597   -1.8900    1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.7055    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.2950   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.1831    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -2.3218    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -0.7281    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    0.6556   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.9720   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.2933    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.5281    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    1.9977   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    2.4319    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.5482   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.7335    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.9551   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.3268    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    0.5175   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -3.0611    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -3.5481   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -3.2045    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.5697    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.3615   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -1.9315   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -1.3024   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.9890   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.8694    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    2.6886   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.8849   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -1.3843    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    1.6074   -2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -0.6659    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    0.8333   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13437

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YLCXGBZIZBEVPZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3

> <INCHI_KEY>
YLCXGBZIZBEVPZ-UHFFFAOYSA-N

> <FORMULA>
C16H15ClN2

> <MOLECULAR_WEIGHT>
270.757

> <EXACT_MASS>
270.092376197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.44346736700713035

> <JCHEM_AVERAGE_POLARIZABILITY>
29.191915515548807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.2095000240000005

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.9013736473030605

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
80.85170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$