Mrv0541 03161502422D          

 46 50  0  0  1  0            999 V2000
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    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6411    6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    8.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
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  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01375

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCCO)C1=NC=C(C=C1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FN2O5/c1-17-27-25(10-7-22-6-5-19(16-31-22)18-3-2-4-21(30)13-18)24-9-8-23(32-29(35)36-12-11-33)14-20(24)15-26(27)28(34)37-17/h2-7,10,13,16-17,20,23-27,33H,8-9,11-12,14-15H2,1H3,(H,32,35)/b10-7+/t17-,20+,23-,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
ZHYYTGYLGLSISZ-VERGWIBFSA-N

> <FORMULA>
C29H33FN2O5

> <MOLECULAR_WEIGHT>
508.59

> <EXACT_MASS>
508.237350334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.80720454734931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,4S,4aR,7R,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-7-{[hydroxy(2-hydroxyethoxy)methylidene]amino}-3-methyl-dodecahydronaphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.9833412720757932

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.132216413264775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.831094293945792

> <JCHEM_PKA_STRONGEST_BASIC>
4.487277458910973

> <JCHEM_POLAR_SURFACE_AREA>
101.24000000000001

> <JCHEM_REFRACTIVITY>
136.8579

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,4S,4aR,7R,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-7-{[hydroxy(2-hydroxyethoxy)methylidene]amino}-3-methyl-decahydro-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01375

> <NAME>
monohydroxy-vorapaxar (M20)

> <UNII>
9D8C5T8E6W

$$$$