5359929
  -OEChem-10051719373D

 44 48  0     1  0  0  0  0  0999 V2000
    1.8156    0.7702    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -1.6042   -0.0220 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4019    2.8725   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -1.3193    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.4780    0.2971 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.5310    0.6904    0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4633    1.1407   -0.5267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3439   -0.0912   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6519    1.6214    0.9696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3593    0.2813    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -0.4687    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.7738    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.3092   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -1.4471   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    2.6786   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6915    1.7212   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -0.3902    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    2.4081   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.6054    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -2.4526   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.3747    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -2.4250   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.6556   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.9566   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.1731   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    2.1616    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    1.1747    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.1053    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7570    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -0.8813    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1598   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.2517   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.6403    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    1.6164   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    2.8520   -2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    0.2038    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    1.4821    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.8386   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -3.2486   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -3.2158   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.0262   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    0.4029   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -1.1319   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -0.7332    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N@+](C)([O-])[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1

> <INCHI_KEY>
BDLSDHWCOJPHIE-KFUGMXNISA-N

> <FORMULA>
C18H21NO4

> <MOLECULAR_WEIGHT>
315.3636

> <EXACT_MASS>
315.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007652597621545945

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5995652636835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium-4-olate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
0.2185760996666672

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.780087835377458

> <JCHEM_PKA_STRONGEST_BASIC>
3.9442324444611283

> <JCHEM_POLAR_SURFACE_AREA>
61.75

> <JCHEM_REFRACTIVITY>
86.64960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$