S98
  Mrv0541 02241214092D          

 22 25  0  0  0  0            999 V2000
    0.2769   -0.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -0.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    0.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08514

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=CC3=C(NC(NCC4=CC=CS4)=N3)C=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)

> <INCHI_KEY>
IQKMJWDYMFWZRF-UHFFFAOYSA-N

> <FORMULA>
C14H12N6OS

> <MOLECULAR_WEIGHT>
312.35

> <EXACT_MASS>
312.079329726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0031248063039164926

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73609353707535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[(thiophen-2-yl)methyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5777024399999997

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.600556836563982

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.907784096459178

> <JCHEM_PKA_STRONGEST_BASIC>
4.531359249139564

> <JCHEM_POLAR_SURFACE_AREA>
108.19

> <JCHEM_REFRACTIVITY>
86.2688

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$