448043
  -OEChem-10051721103D

 43 45  0     1  0  0  0  0  0999 V2000
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   -0.0308    2.0374    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    1.8502   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    0.4439    0.0564 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7827   -0.7003   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -0.0238    0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    0.7656   -0.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2352    0.2496    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.6559   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -1.0823    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -1.0242    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.1226   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -0.1344   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.0750   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.3442   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -1.2679   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    1.1282    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -2.5203   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.4859   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -1.1757    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    1.0977    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    2.4798    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.8138   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.0989    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.1916    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    1.3651    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.9747   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.3850    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -1.8711    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -2.0056    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411   -0.3178    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875   -1.3939   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.0802   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.0633   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -1.1900   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -1.4671   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -3.4649   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -3.4132   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -2.0564    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    1.9943    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    2.7983   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    2.7305    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    3.2149    0.1953 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  4  1  0  0  0  0
  1 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
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 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CNCCCN1S(=O)(=O)C1=C2C(C)=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
AWDORCFLUJZUQS-ZDUSSCGKSA-N

> <FORMULA>
C16H21N3O2S

> <MOLECULAR_WEIGHT>
319.422

> <EXACT_MASS>
319.135447621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9419484943694246

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36313159457274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.2524608413333342

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.204285759319918

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
87.38340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$