KMB
  Mrv0541 02231217322D          

 22 24  0  0  0  0            999 V2000
   -1.3486   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -2.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04239

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC(CSC2=CC=CC=C2)=C2N=C(N)NC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)

> <INCHI_KEY>
CBFXRTSHUMEYKQ-UHFFFAOYSA-N

> <FORMULA>
C16H16N4OS

> <MOLECULAR_WEIGHT>
312.389

> <EXACT_MASS>
312.104481844

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0064520206666911

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54128277381243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8717423616666662

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.391048077774874

> <JCHEM_PKA_STRONGEST_BASIC>
9.004450376563378

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
92.0828

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04239

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One

$$$$