448903
  -OEChem-10051721093D

 60 63  0     1  0  0  0  0  0999 V2000
    3.8492    4.7488    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -0.6966    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.5011    1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.1456   -0.8698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.9496   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    3.6936   -1.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -2.9953    1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    3.5748   -0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    2.6212    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4674    1.1039    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.2691   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -2.0871   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    3.3628    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -3.3198   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -1.7389   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076   -3.0845   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -1.9433    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.6617    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    3.5708   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -4.4667    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -3.0946    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -4.3379    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    3.1138    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -2.1490    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -1.8488    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -2.4807    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    3.0248    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -1.3484   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -0.4021    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -1.2473   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190    0.6449   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.2002   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    0.7458   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    2.9973   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.9490    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.7113    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.6262   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    0.3834   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    3.2487    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    2.9926    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -1.1608   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -3.8198   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.9562    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    2.1378    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    3.9468   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -5.4418    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -5.2288    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    5.1772    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -3.8742    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.2731    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -2.9844    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -2.7542    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -3.3705    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -0.4686    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -1.9790   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    4.0191   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    3.5401    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    1.3828   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.1212   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    1.5619   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 25  2  0  0  0  0
  3 27  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 49  1  0  0  0  0
  8 27  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
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 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 17  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
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 26 53  1  0  0  0  0
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 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
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 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GUYYFMCFEPDDFL-OAQYLSRUSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)CCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1

> <INCHI_KEY>
GUYYFMCFEPDDFL-OAQYLSRUSA-N

> <FORMULA>
C25H27N5O3

> <MOLECULAR_WEIGHT>
445.5136

> <EXACT_MASS>
445.211389755

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001710568519073238

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16138777126963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.3853450589999996

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.082878901959242

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.504879481638968

> <JCHEM_PKA_STRONGEST_BASIC>
3.2342400907376154

> <JCHEM_POLAR_SURFACE_AREA>
115.16999999999999

> <JCHEM_REFRACTIVITY>
127.70190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$