Mrv1572004261605352D          

 26 30  0  0  0  0            999 V2000
    7.8231    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    4.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    3.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395    1.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    3.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004269

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C1=C2/CC\C(N2)=C([H])\C2=N\C(\CC2)=C([H])\C2=NC(CC2)C2CCC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10-,15-11+

> <INCHI_KEY>
PXOPDYTVWWQZEK-YBQWQYEPSA-N

> <FORMULA>
C19H22N4

> <MOLECULAR_WEIGHT>
306.413

> <EXACT_MASS>
306.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.410140987451356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.4788589826666656

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.63008079466967

> <JCHEM_PKA_STRONGEST_BASIC>
9.557340545131868

> <JCHEM_POLAR_SURFACE_AREA>
49.11

> <JCHEM_REFRACTIVITY>
96.04129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004269

> <GENERIC_NAME>
Corrinoid

> <SYNONYMS>
corrin; Crn; Korrin

$$$$