6914625
  -OEChem-10051720523D

 55 57  0     0  0  0  0  0  0999 V2000
    2.2436    3.2733   -0.0519 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.2732    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -3.7010    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.2872    0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -2.2995   -0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -1.0544   -1.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -0.4085    1.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.9071    2.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.7139    0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.9313   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    0.9754    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.7857    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    2.3260   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.9866    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.4242   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.5260   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    0.3240    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.9887    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.1650    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.9920   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    2.3238   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.2857    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -0.3863   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    0.2397    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -0.4149   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -3.0601    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -1.5988   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -1.0250    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -3.0495   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -1.1360    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.9440    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.9802   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    2.2256   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.6388   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    2.8690    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796    1.7762   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.3700   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.7135    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -3.0871    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -2.0784   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    4.0406   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    2.8607   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.8050   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.5017   -3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    0.5207   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -1.5555   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.6133   -3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -2.5471   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    0.8411    3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.7473    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   -3.4667   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -3.6532   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -2.0254   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013   -1.7200    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664   -2.1916   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  2  0  0  0  0
  4 11  1  0  0  0  0
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  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7 24  2  0  0  0  0
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  8 24  1  0  0  0  0
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  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06899

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$