Mrv0541 02231216032D          

 20 22  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 12  5  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02230

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=Nc2c(cnc2C(=O)N1)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,14,17-19H,2H2,(H3,12,15,16,20)/t4-,6-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=LIPPVMAGWLJAHY-VQVVZVRGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.823542136708824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
280.104578961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.7732462800415862

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
280.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.094026719194382

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.479493155148193

> <JCHEM_PKA_STRONGEST_BASIC>
8.26503775089456

> <JCHEM_POLAR_SURFACE_AREA>
157.38

> <JCHEM_REFRACTIVITY>
65.685

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin-G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Immucillin-G

$$$$