15942651
  -OEChem-10051721153D

 48 50  0     1  0  0  0  0  0999 V2000
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    1.6894    2.8732   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -1.7168   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -2.4491    0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    3.4868   -2.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -2.8954   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    1.2467    1.0918 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4225    2.3018   -1.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    0.8164   -0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3231    0.2357    2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.0027    2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.0617    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.4599    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.5052   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.1054   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -1.2516    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    0.5011    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -1.3058   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -1.6745    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.0920   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -0.2066    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.0542   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -1.3529    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -1.7766   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -0.8701   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.2723   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.2377   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9081    0.5969    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.7571    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2816   -0.2226   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.5440    2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.6428   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6651   -1.9119    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.6846    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.7235   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0465   -1.3518   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    3.1714   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -2.5116   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -4.1826   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -3.5220   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

> <INCHI_KEY>
AYFCYVLVRYQGME-QGZVFWFLSA-N

> <FORMULA>
C18H20N2O7S

> <MOLECULAR_WEIGHT>
408.426

> <EXACT_MASS>
408.099121694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023759415021050702

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57747130431126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0518977426666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866110506886965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.641231706392265

> <JCHEM_PKA_STRONGEST_BASIC>
-4.570204648524618

> <JCHEM_POLAR_SURFACE_AREA>
125.39999999999999

> <JCHEM_REFRACTIVITY>
100.25550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$