44537963
  -OEChem-12152013133D

 51 55  0     1  0  0  0  0  0999 V2000
   -2.3717   -4.0141    1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -1.5310    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -1.1581    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    2.4933   -0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    1.3005   -0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    3.1627    0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    2.4149    0.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.3644   -1.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.8481   -1.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -1.7362   -2.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -2.8420    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6807   -3.0680   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -3.8517    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -3.3832    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -0.5594   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.7910    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    3.0847   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    2.5175   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.3002   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    1.4378    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.2677   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    3.2452    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.1425   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    2.6879    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -0.0036    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.6781   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    0.7810    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -1.1101    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    0.0626    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -2.2704    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -3.0032   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.2350   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -3.9479   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -3.5376    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -4.8304    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -4.0453   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.4692    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -0.5618   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.7698   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.8829   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.1682   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.9934    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    4.2192    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    3.2266    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    1.7505    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    0.3642    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -2.1440    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -2.4051   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846   -3.1829    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -1.6730   -3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -2.5465   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16125

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(O1)C1=C2N=NN(CC3=CC=CC(CO[C@H]4CCOC4)=N3)C2=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1

> <INCHI_KEY>
KURQKNMKCGYWRJ-HNNXBMFYSA-N

> <FORMULA>
C20H21N7O3

> <MOLECULAR_WEIGHT>
407.434

> <EXACT_MASS>
407.170587564

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00013838693469766638

> <JCHEM_AVERAGE_POLARIZABILITY>
42.925027739844666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(5-methylfuran-2-yl)-3-[(6-{[(3S)-oxolan-3-yloxy]methyl}pyridin-2-yl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.458401220666666

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.756185508437177

> <JCHEM_PKA_STRONGEST_BASIC>
3.141319863261764

> <JCHEM_POLAR_SURFACE_AREA>
127.0

> <JCHEM_REFRACTIVITY>
119.43069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$