46936633
  -OEChem-10051720123D

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    2.6790   -0.9076   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.5999   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.6770    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -1.2874   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    1.3032    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -0.6732   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    0.6022    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CNC(=O)C1=CC2=CC(Cl)=CC=C2N1)N(CCO)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1

> <INCHI_KEY>
VXABTOCIIZSEPD-QGZVFWFLSA-N

> <FORMULA>
C18H24ClN3O3

> <MOLECULAR_WEIGHT>
365.854

> <EXACT_MASS>
365.150619356

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8504881453839278

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4069003052026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9893904043333328

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.117219393210174

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.151736207925468

> <JCHEM_PKA_STRONGEST_BASIC>
7.754956657842383

> <JCHEM_POLAR_SURFACE_AREA>
88.59

> <JCHEM_REFRACTIVITY>
97.55639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$