U66
  Mrv0541 02241214152D          

 37 42  0  0  0  0            999 V2000
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   -3.0501    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707    0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4704    2.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.6686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3107   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -3.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
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  6 12  1  0  0  0  0
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 14 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08676

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCN(C1=O)C1=CC=CC3=CC=C(O[C@@]4([H])CC(CN5C=NC=C5CCN2)=CC[C@]4([H])C#N)C=C13

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26+/m1/s1

> <INCHI_KEY>
InChIKey=GBEQWWUQNVMGMR-PSUQPPDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.24993314067402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
453.216475133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H27N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.680426298666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
453.5356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.658688223153526

> <JCHEM_PKA_STRONGEST_BASIC>
7.609149944931755

> <JCHEM_POLAR_SURFACE_AREA>
83.17999999999999

> <JCHEM_REFRACTIVITY>
129.92469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE

$$$$