121945
  -OEChem-10051720393D

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    1.9437   -0.2114    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.9931    2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.2770   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -0.6527   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    3.3630    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    2.7529    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.0075    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
VQPRNSWQIAHPMS-HNNXBMFYSA-N

> <FORMULA>
C18H25N3O4S

> <MOLECULAR_WEIGHT>
379.474

> <EXACT_MASS>
379.156576993

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001155895904433435

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78835626470406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.45071455848241393

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.063104849707948

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5436480816505218

> <JCHEM_PKA_STRONGEST_BASIC>
9.37737287788048

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
101.88209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$