24894167
  -OEChem-12221921413D

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   -0.8078   -3.1007    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1502    0.5942   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)CCONC1=C(NC2=CC=CC=C12)C1=C2C=CC=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

> <INCHI_KEY>
CKLAPOFDFZKCPB-LBPRGKRZSA-N

> <FORMULA>
C20H19N3O4

> <MOLECULAR_WEIGHT>
365.3826

> <EXACT_MASS>
365.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.189754925134491e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.957243020320035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H,2'H-[2,3'-biindol]-2'-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.086658662

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174100276186014

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178877695368941

> <JCHEM_PKA_STRONGEST_BASIC>
0.0970061621965314

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
104.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$