Mrv1909 12152018132D          

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    6.3884   -1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1810   -1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5682   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -2.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9553   -2.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5589   -0.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7467   -0.8102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723    0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    0.5403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887   -0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8828    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5559    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3383    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7665    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7392    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0114    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16147

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1

> <INCHI_KEY>
UUIBKACUTXYSAK-YCVJPRETSA-N

> <FORMULA>
C30H34FN3O5S2

> <MOLECULAR_WEIGHT>
599.74

> <EXACT_MASS>
599.192391718

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7503702316437132

> <JCHEM_AVERAGE_POLARIZABILITY>
61.259801054080505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2S)-3-{[1,1'-biphenyl]-4-sulfonyl}-1,3-thiazolidin-2-yl]formamido}-3-(4-fluorophenyl)propyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.549498344

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.724526542649771

> <JCHEM_PKA_STRONGEST_BASIC>
7.477983458063043

> <JCHEM_POLAR_SURFACE_AREA>
118.80000000000001

> <JCHEM_REFRACTIVITY>
157.81719999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16147

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ebopiprant

> <SYNONYMS>
Ebopiprant

$$$$