Mrv1909 06242116262D          

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    3.7974    0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6915    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2883    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2747   -1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3990   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03376

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CNC1=CC=C(C=C1)C(N)=N)=N2)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)

> <INCHI_KEY>
BGLLICFSSKPUMR-UHFFFAOYSA-N

> <FORMULA>
C27H29N7O3

> <MOLECULAR_WEIGHT>
499.575

> <EXACT_MASS>
499.233187822

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9298442929580752

> <JCHEM_AVERAGE_POLARIZABILITY>
55.507602992503884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.2245002683333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.15826874847008

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156597962115

> <JCHEM_POLAR_SURFACE_AREA>
139.22000000000003

> <JCHEM_REFRACTIVITY>
152.77879999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dabigatran ethyl ester

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03376

> <NAME>
BIBR0951/M2

> <UNII>
KJ4EH9410G

$$$$