Mrv1718011291715392D          

 55 58  0  0  0  0            999 V2000
   -7.6687   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9251    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2384   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1904    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2384   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5253   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.3019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    1.1269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    2.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687    0.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    0.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  1  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 24 27  1  0  0  0  0
 28 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 27  1  0  0  0  0
 20 32  1  0  0  0  0
 33 26  2  0  0  0  0
 34 21  1  0  0  0  0
 34 26  1  0  0  0  0
 35 23  2  0  0  0  0
 35 26  1  0  0  0  0
 36 15  2  0  0  0  0
 37 11  1  0  0  0  0
 37 22  1  0  0  0  0
 37 36  1  0  0  0  0
 38 25  2  0  0  0  0
 39  3  1  0  0  0  0
 39 25  1  0  0  0  0
 40 23  1  0  0  0  0
 24 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  2  0  0  0  0
 47 44  2  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 46  1  4  0  0  0
 50 49  2  0  0  0  0
 51 48  2  0  0  0  0
 52 48  1  0  0  0  0
 53 49  1  0  0  0  0
 20 54  1  6  0  0  0
 24 55  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002591

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN=C(O)C1=CC=CC=C1.[H][C@](N)(CC1=CC=C(C=C1)C1=CC(O[C@]([H])(C2=C(C=C(Cl)C=C2)N2C=CC(C)=N2)C(F)(F)F)=NC(=N)N1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1

> <INCHI_KEY>
XSFPZBUIBYMVEA-CELUQASASA-N

> <FORMULA>
C36H35ClF3N7O6

> <MOLECULAR_WEIGHT>
754.16

> <EXACT_MASS>
753.2289441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
56.76923798835029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[hydroxy(phenyl)methylidene]amino}acetic acid; ethyl (2S)-2-amino-3-(4-{6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-imino-2,3-dihydropyrimidin-4-yl}phenyl)propanoate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
3.9111009634935603

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333524065556827

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000002289313

> <JCHEM_POLAR_SURFACE_AREA>
127.61000000000001

> <JCHEM_REFRACTIVITY>
155.4642

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-amino-3-(4-{6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-imino-3H-pyrimidin-4-yl}phenyl)propanoate; hippuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002591

> <NAME>
Telotristat etiprate

> <DRUG_DRUGBANK_ID>
DB12095

> <DRUG_NAME>
Telotristat ethyl

> <CAS_NUMBER>
1137608-69-5

> <UNII>
3T25U84H4U

$$$$