Mrv1652304202019222D          

 24 28  0  0  0  0            999 V2000
   23.8498  -17.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1113  -18.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6418  -18.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8773  -20.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5362  -17.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5777  -18.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1908  -17.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6052  -19.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3314  -17.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2611  -16.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3742  -18.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4384  -16.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3742  -19.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3957  -17.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3589  -20.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1755  -18.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5362  -20.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1755  -19.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2183  -20.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4231  -20.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3804  -18.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2886  -21.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3804  -19.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4659  -21.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000839

> <DATABASE_NAME>
bmdb

> <SMILES>
N1C2=CC=C1\C=C1\C=CC(\C=C3\C=CC(\C=C4/N\C(\C=C4)=C/2)=N3)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-

> <INCHI_KEY>
JZRYQZJSTWVBBD-CEVVSZFKSA-N

> <FORMULA>
C20H14N4

> <MOLECULAR_WEIGHT>
310.352

> <EXACT_MASS>
310.121846468

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.750565384417726

> <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^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.632079222

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.643921842492723

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810940209303055

> <JCHEM_PKA_STRONGEST_BASIC>
5.134252862490804

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
92.45660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000839

> <GENERIC_NAME>
Pentaporphyrin I

> <SYNONYMS>
(+)-isoboldine; 2,10-dimethoxy-6a-aporphine-1,9-diol; 2,10-dimethoxy-6alpha-Aporphine-1,9-diol; 21H,23H-Porphin; 21H,23H-Porphine; D-isoboldine; delta-isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)

$$$$