71857
  -OEChem-10051722553D

 48 50  0     1  0  0  0  0  0999 V2000
   -4.7372    1.1644   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.2375   -2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.7419   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -3.2093   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -3.5850    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    2.3887    0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    2.3598   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.8926    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.7666   -1.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.2142    1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    3.5167   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    1.1369   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    3.5605    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.4390    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3800   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    1.1301   -0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3088    0.5951   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    2.3860    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.5577   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -0.1352    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.6016    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.4341   -2.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.0950   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.3057    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -2.2618   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -1.4723    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -2.4503    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    4.4243    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    3.4903   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    3.6394    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    4.4559   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    2.4724    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    3.2636   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    2.2892   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.1145   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    3.2601    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.0893    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.6369    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -1.5985    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.0426   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -2.5152   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.2302   -3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.9457   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.4379    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102    1.9829   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.6144    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -2.9127   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.1473    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 47  1  0  0  0  0
  5 27  1  0  0  0  0
  5 48  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(N(CCNCC(O)C3=CC(O)=C(O)C=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3

> <INCHI_KEY>
WMCMJIGLYZDKRN-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O5

> <MOLECULAR_WEIGHT>
375.385

> <EXACT_MASS>
375.154268796

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70439865180749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.8329144901453043

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652430003451052

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359680968672036

> <JCHEM_PKA_STRONGEST_BASIC>
8.659555230254677

> <JCHEM_POLAR_SURFACE_AREA>
131.16

> <JCHEM_REFRACTIVITY>
97.09249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theodrenaline

> <JCHEM_VEBER_RULE>
0

$$$$