86793
  -OEChem-09031813183D

 39 41  0     1  0  0  0  0  0999 V2000
   -3.5314    2.5123   -2.4931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.4938   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.7463    2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.5581   -2.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.8563    1.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.9323    0.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.9694    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.8602   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.5423    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.0527   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0441    0.8930    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -1.5680    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    3.2368    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.0378   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    2.8482    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    3.4037   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    2.3062   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.1858    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -2.8949   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -2.1451    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -3.8541    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -3.4793    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.2846   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -1.7846   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.6996   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    4.1332    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.1836   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    3.0553    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    3.7618    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    2.4863    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    4.4025   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.1632    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -3.2089   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -1.8549    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -4.8926   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -4.2263    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -2.3802   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -0.9401   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -2.4184   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14671

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=CC=C(Cl)C=C2C(=NC(OC(C)=O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3

> <INCHI_KEY>
PTWWAHZQIATUFG-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O3

> <MOLECULAR_WEIGHT>
342.78

> <EXACT_MASS>
342.0771201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3920522132758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2284722906666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.71947237376679

> <JCHEM_POLAR_SURFACE_AREA>
58.970000000000006

> <JCHEM_REFRACTIVITY>
90.16180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$