Mrv1652310011600492D          

 20 22  0  0  1  0            999 V2000
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
  5 15  1  1  0  0  0
 15 10  1  0  0  0  0
  6 16  1  6  0  0  0
  8 17  1  6  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
  8 20  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0001974

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(O)C=C[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1

> <INCHI_KEY>
RQPALADHFYHEHK-JKMUOGBPSA-N

> <FORMULA>
C10H11N5O2

> <MOLECULAR_WEIGHT>
233.231

> <EXACT_MASS>
233.091274614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.385358492790914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)cyclopent-3-ene-1,2-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.1525487483333334

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.734815101311806

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.188752543113008

> <JCHEM_PKA_STRONGEST_BASIC>
4.076049968372457

> <JCHEM_POLAR_SURFACE_AREA>
110.08000000000001

> <JCHEM_REFRACTIVITY>
61.440799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
OHCA

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001974

> <GENERIC_NAME>
Dihydroxycoprostanoic acid

> <SYNONYMS>
Dhcea; Dihydroxycoprostanoate; Dihydroxycoprostanoic acid; OHCA

$$$$