443951
  -OEChem-02012015183D

 53 56  0     1  0  0  0  0  0999 V2000
   -3.6613    1.0239   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -2.4593   -0.2700 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940   -0.4766   -0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    0.2756    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.6077    0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.0612   -0.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1005   -1.5921   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3112    0.2011   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.7762   -1.4936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1401   -1.9038    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -2.2237   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.8538   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.3584    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.9134    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.0949    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -3.8865   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.1723   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.9443    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.3995   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    2.9219   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.4264   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    1.5242    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -0.1114    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    0.8320    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.6566    2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.1479    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -1.7926   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    1.2293   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.0979   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -0.6576   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -2.9062    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.8654    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -2.8797   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.4815   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -4.4963   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -4.1396    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -4.1989   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.8254    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.6428   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.7131    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.5306    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    2.9872   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    3.9409   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425    1.9655    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628    2.3425   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -0.2503    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.1230    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681    0.4121   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817    0.0115    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    1.5404    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.8117    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.6420    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.1087    3.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
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  3 38  1  0  0  0  0
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  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
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  6  8  1  0  0  0  0
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  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13399

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CN2C)NC(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1

> <INCHI_KEY>
JOAHPSVPXZTVEP-YXJHDRRASA-N

> <FORMULA>
C20H28N4O

> <MOLECULAR_WEIGHT>
340.471

> <EXACT_MASS>
340.226311538

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7639855087422335

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1445545522771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethyl-1-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]urea

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.202213672

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.072397770693936

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.53918868258374

> <JCHEM_PKA_STRONGEST_BASIC>
7.510146430301204

> <JCHEM_POLAR_SURFACE_AREA>
51.370000000000005

> <JCHEM_REFRACTIVITY>
101.19310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$