Mrv1572004191602432D          

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  2  1  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12983

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)

> <INCHI_KEY>
IEQIEDJGQAUEQZ-UHFFFAOYSA-N

> <FORMULA>
C32H18N8

> <MOLECULAR_WEIGHT>
514.552

> <EXACT_MASS>
514.165442612

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90102503193994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.4891629779999995

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.924703281959545

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.516296525037

> <JCHEM_PKA_STRONGEST_BASIC>
2.5165173401713123

> <JCHEM_POLAR_SURFACE_AREA>
108.92

> <JCHEM_REFRACTIVITY>
155.73139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
29H, 31H-phthalocyanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12983

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Phthalocyanine

> <SYNONYMS>
ftalocianina; Pigment blue 16

$$$$