FR4
  Mrv0541 02241213382D          

 34 37  0  0  0  0            999 V2000
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   -3.0416    0.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    0.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    2.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6826    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  6  0  0  0
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 20 21  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07783

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

$$$$