Mrv1909 05011916192D          

 63 68  0  0  0  0            999 V2000
   -0.5520    0.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9809   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2665    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8562   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4272   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9982    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4272    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4272    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    0.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -2.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4272   -3.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9995   -0.8468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  5  1  0  0  0  0
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  6  9  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002873

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1.CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1.OC(=O)C1=CC2=CC=CC=C2C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)

> <INCHI_KEY>
LUNRMKZYOGNOTR-UHFFFAOYSA-N

> <FORMULA>
C45H44Cl2N10O6

> <MOLECULAR_WEIGHT>
891.81

> <EXACT_MASS>
890.2822346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
38.876423283567696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine); 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
6.052028528999998

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.983657095548698

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.381577883780977

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3242605794078415

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
107.16979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002873

> <SECONDARY_ACCESSION_NUMBERS>
DB13562

> <NAME>
Cycloguanil embonate

> <DRUG_DRUGBANK_ID>
DB14763

> <DRUG_NAME>
Cycloguanil

> <CAS_NUMBER>
609-78-9

> <UNII>
TCO0SY4N3D

$$$$