1IG
  Mrv0541 02241213042D          

 29 31  0  0  0  0            999 V2000
   -1.9404    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    2.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    2.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    4.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -1.5721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06899

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC=C2SC(C)(C)C(=O)N(CCNC(C)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

> <INCHI_KEY>
RMEVNJZCKDVVND-UHFFFAOYSA-N

> <FORMULA>
C20H26N6O2S

> <MOLECULAR_WEIGHT>
414.524

> <EXACT_MASS>
414.183794796

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9829978830359444

> <JCHEM_AVERAGE_POLARIZABILITY>
44.384370469107736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]ethyl}acetamide

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.287640104666668

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.200006816838826

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.242885200030399

> <JCHEM_PKA_STRONGEST_BASIC>
7.766716843257925

> <JCHEM_POLAR_SURFACE_AREA>
127.22999999999999

> <JCHEM_REFRACTIVITY>
117.6643

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE

$$$$