453338
  -OEChem-10271711053D

 35 38  0     0  0  0  0  0  0999 V2000
    0.5503    2.9705   -1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    1.5663   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.0110   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    1.5174   -0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.9903    0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.5955    0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.3980   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -3.1316   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -2.7045   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.8767    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.0967    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    0.3242    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.2758   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.3521    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.9460   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.1203    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.7776    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9224    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.5863    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.2413    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6042    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -2.9616    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.6145   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -4.1862   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -3.4737   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -1.9206   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.1949   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    3.1982    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.7793    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -2.8496    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    1.5753    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    2.5240    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.2370    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.2479    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    1.5712   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=C2N=C(O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)

> <INCHI_KEY>
SEBABOMFNCVZGF-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.904789426238594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-ol

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.9347282923333329

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71435241468565

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302358431995164

> <JCHEM_PKA_STRONGEST_BASIC>
1.8702300298140258

> <JCHEM_POLAR_SURFACE_AREA>
81.84

> <JCHEM_REFRACTIVITY>
80.0118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$