25227436
  -OEChem-12281912413D

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    3.4330    0.9145    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1562   -2.5760   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    1.7712    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.4346   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5378    2.8114   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.6679    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1

> <INCHI_KEY>
JDUBGYFRJFOXQC-KRWDZBQOSA-N

> <FORMULA>
C21H25ClN6O2

> <MOLECULAR_WEIGHT>
428.915

> <EXACT_MASS>
428.172751781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6688950529137534

> <JCHEM_AVERAGE_POLARIZABILITY>
44.785148221568704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide

> <JCHEM_LOGP>
1.3106451886666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.81453528738374

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.034799269496993

> <JCHEM_PKA_STRONGEST_BASIC>
8.329386751761671

> <JCHEM_POLAR_SURFACE_AREA>
120.16000000000001

> <JCHEM_REFRACTIVITY>
116.97389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$