45255910
  -OEChem-09072312533D

 52 54  0     1  0  0  0  0  0999 V2000
   -0.4596    2.0837    0.7456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.3872   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -1.8728    0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.6354    2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -0.8407    2.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -3.8780   -2.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -2.9999   -2.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.3973   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    0.6986    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -1.8425    0.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -2.9744    0.7442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -3.9936    1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.6093   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    3.7216   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.2220   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    3.5425    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.7735    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    0.5460   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -0.7299   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    3.4715    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -0.1984    0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2037   -1.1421   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.7302   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    4.4053   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.1067   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    3.9758   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.8818    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    1.9350   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -2.9351    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -0.9140    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -3.0071   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.6051   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8543   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    4.6819   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    3.7771    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    2.6702    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    4.3997    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.6246   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    0.9364   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    0.4185    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -1.7335   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -0.5419   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    5.3530   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    0.3995    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.8760    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -2.7496    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.5368   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    4.5572   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -3.9502    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -4.8517    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.0857    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -4.4758   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 28  2  0  0  0  0
  3 27  2  0  0  0  0
  4 30  1  0  0  0  0
  4 51  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  1  0  0  0  0
  6 52  1  0  0  0  0
  7 31  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 44  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 45  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  2  0  0  0  0
 12 29  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 31  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18023

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C=C(CCCC3=CC=C(S3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1

> <INCHI_KEY>
WMBYSCVMFMNUQV-LBPRGKRZSA-N

> <FORMULA>
C19H21N5O6S

> <MOLECULAR_WEIGHT>
447.47

> <EXACT_MASS>
447.12125459

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5801204461448057

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13709264639861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[5-(3-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-6-yl}propyl)thiophen-2-yl]formamido}pentanedioic acid

> <JCHEM_LOGP>
0.919403488767616

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.114808992000504

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4247737482007015

> <JCHEM_PKA_STRONGEST_BASIC>
3.5550559882189985

> <JCHEM_POLAR_SURFACE_AREA>
186.96999999999997

> <JCHEM_REFRACTIVITY>
111.34349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[5-(3-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-6-yl}propyl)thiophen-2-yl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$