4369435
  -OEChem-10051721063D

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    0.2353   -0.9619   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.1666    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    0.9235   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -0.4201   -0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1066   -1.5970   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.6776    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.1389   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -0.2196    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -1.3042    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2236   -2.9512   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -3.0317    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.8343   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.9149    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -3.6685   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -1.2222    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07648

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1

> <INCHI_KEY>
TWEONIHFGKSPLC-MRXNPFEDSA-N

> <FORMULA>
C21H20N4O2

> <MOLECULAR_WEIGHT>
360.4091

> <EXACT_MASS>
360.158625904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6693594980199135

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77222577164222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.4772100550000005

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.999797854269591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.268452344536104

> <JCHEM_PKA_STRONGEST_BASIC>
6.308215526250897

> <JCHEM_POLAR_SURFACE_AREA>
94.06000000000002

> <JCHEM_REFRACTIVITY>
106.6734

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$