131624
  -OEChem-10051719413D

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    1.0612    2.7629   -2.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1690   -2.6494    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.5717   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.2510    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    0.7120    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    1.8830   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    1.0603    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    2.1273    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.3555    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.7101    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.9952    2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.9971    2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    2.3517    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    2.9962   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.6812    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -3.5282    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -3.5701   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.5332   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.9424   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC(=C1)C(N)=N)(NC(=O)CNS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1

> <INCHI_KEY>
YAEIKQDHLCFGAA-KRWDZBQOSA-N

> <FORMULA>
C20H24N4O5S

> <MOLECULAR_WEIGHT>
432.493

> <EXACT_MASS>
432.146740588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994572995653425

> <JCHEM_AVERAGE_POLARIZABILITY>
44.489605292099135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5372526729659732

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.9083964736807

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323462857403014

> <JCHEM_PKA_STRONGEST_BASIC>
11.311980127164041

> <JCHEM_POLAR_SURFACE_AREA>
151.43999999999997

> <JCHEM_REFRACTIVITY>
122.59639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$