U49
  Mrv0541 02241214152D          

 34 39  0  0  0  0            999 V2000
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   -1.5195    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4832   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -3.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -4.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -0.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08674

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCN(C1=O)C1=C3C=C(OC4=C(C=CC(CN5C=NC=C5CN2)=C4)C#N)C=CC3=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1

> <INCHI_KEY>
USPFJPDEADLGIG-HSZRJFAPSA-N

> <FORMULA>
C26H21N5O2

> <MOLECULAR_WEIGHT>
435.4772

> <EXACT_MASS>
435.169524941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2840741179949888

> <JCHEM_AVERAGE_POLARIZABILITY>
44.65116494198129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5306315993333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.648719054654247

> <JCHEM_PKA_STRONGEST_BASIC>
6.564520085013101

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
124.12169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE

$$$$