B97
  Mrv0541 02241213252D          

 28 32  0  0  0  0            999 V2000
   -0.0959   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    0.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3648    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -1.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -0.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  6  0  0  0
 19 25  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07430

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

> <INCHI_KEY>
CMWRPDHVGMHLSZ-GFCCVEGCSA-N

> <FORMULA>
C21H18N4OS

> <MOLECULAR_WEIGHT>
374.459

> <EXACT_MASS>
374.120131908

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00972426463934817

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30033092756632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.528282686

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.792717566115817

> <JCHEM_PKA_STRONGEST_BASIC>
4.996303924393723

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
106.92099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

$$$$