Mrv1909 02012020182D          

 27 30  0  0  0  0            999 V2000
   -2.5240   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.1821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1184   -0.6023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8327   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0250    0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    0.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    1.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 15 24  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 11 26  1  1  0  0  0
 10 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13399

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Terguride

> <SYNONYMS>
Tergurida; Terguride; Terguridum

> <INTERNATIONAL_BRANDS>
Teluron

$$$$