445025
  -OEChem-10051719403D

 33 32  0     1  0  0  0  0  0999 V2000
    5.1955   -1.4138   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    0.7813    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.2067    1.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.4192   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.0086    0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8222    1.1442   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    1.3905   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.1673   -0.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5728    0.1831   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    0.5546   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -1.3214    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.6401   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.3072    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.9279    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.0852   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.9509   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.7376    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.2183   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    0.7563    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.1980   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.6238    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.3511   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.9653    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -2.2621    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522   -1.4717    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -1.1172    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -0.6052    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.9986    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.4426    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.0087   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    0.4134   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.5875   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -1.2298    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N)[C@H](N)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1

> <INCHI_KEY>
KCEGBPIYGIWCDH-JGVFFNPUSA-N

> <FORMULA>
C9H20N2O2

> <MOLECULAR_WEIGHT>
188.2673

> <EXACT_MASS>
188.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6949186508344023

> <JCHEM_AVERAGE_POLARIZABILITY>
21.85447226704366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-7,8-diaminononanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-1.9209886615753784

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728429829552393

> <JCHEM_PKA_STRONGEST_BASIC>
9.969554860988813

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
51.299600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$