Mrv1652309112119152D
24 28 0 0 0 0 999 V2000
0.3924 -1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 1.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7501 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8754 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -1.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -3.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -2.8157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -3.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -1.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5663 -3.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 -0.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
10 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
3 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 2 0 0 0 0
15 23 1 0 0 0 0
7 24 1 0 0 0 0
4 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256706
> <DATABASE_NAME>
hmdb
> <SMILES>
N1\C2=C/C=C3/C=CC(=N3)C3=N\C(C=C3)=C/C=C3\N\C(\C=C3)=C1\C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C20H14N4/c1-2-14-6-10-19(22-14)20-12-8-16(24-20)4-3-15-7-11-18(23-15)17-9-5-13(1)21-17/h1-12,21,23H/b2-1-,4-3-,13-1-,14-2-,15-3-,16-4-,18-17-,20-19-
> <INCHI_KEY>
HMSMOZAIMDNRBW-WGMILTDNSA-N
> <FORMULA>
C20H14N4
> <MOLECULAR_WEIGHT>
310.36
> <EXACT_MASS>
310.121846467
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
32.44211483034163
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
21,22,23,24-tetraazapentacyclo[16.2.1.1^{2,5}.1^{8,11}.1^{12,15}]tetracosa-1,3,5,7,9,11(23),12(22),13,15,17,19-undecaene
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
4.632079222
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.272153233767735
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.94697587977426
> <JCHEM_PKA_STRONGEST_BASIC>
4.484513294310444
> <JCHEM_POLAR_SURFACE_AREA>
57.36
> <JCHEM_REFRACTIVITY>
92.45660000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
21,22,23,24-tetraazapentacyclo[16.2.1.1^{2,5}.1^{8,11}.1^{12,15}]tetracosa-1,3,5,7,9,11(23),12(22),13,15,17,19-undecaene
> <JCHEM_VEBER_RULE>
0
$$$$