68578
  -OEChem-02062018223D

 48 51  0     1  0  0  0  0  0999 V2000
    5.5722    0.7688    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -1.5734    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    0.8467    0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.4609    0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3724   -0.6679   -0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8836   -0.6601   -0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2689    0.6926   -0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5666    0.1404   -0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5795    1.8029   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.9115   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    1.8995   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -1.3958   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.8101   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    0.4093    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.7294   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.8283   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.4696   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    1.9476   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.4200   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    1.9822   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.7990   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148   -1.7426    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.5089   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.7626    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.7449   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4552   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    1.9279   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    2.6380    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -2.6909   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -2.3431    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    2.0081    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.8301   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -1.7277    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -1.7893   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -2.7766   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.6952   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.2372    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.4930    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.5174    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -2.2375    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.5091   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    0.4451    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    2.8965   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    2.9440   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    1.7763    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -1.1802    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -2.8050    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -1.4554    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 42  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03007

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4OC)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1

> <INCHI_KEY>
BCWZIZLVBYHFES-PYEWSWHRSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004593082480324209

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07540175025247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-6-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377692236649462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.337683878037284

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839545788127241

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

$$$$