6005
  -OEChem-10051719213D

 37 40  0     1  0  0  0  0  0999 V2000
    2.7577   -1.8892    0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.2391    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.6804   -0.0774 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737    1.1473    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2651   -0.3657    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    1.8505   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.1613   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.8881    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -0.5308    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.9626   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.2772   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.1054   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    3.0896    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -2.5455   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -2.3582   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    2.1156   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.5971    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -3.1405   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    0.2464    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    1.6002   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.3143    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.9214   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.7434   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    1.3293    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.8686    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.5161   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.1396    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    3.7366   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.2585    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    3.4349    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -3.1649   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.8871   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    3.1759   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -4.2141   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    2.2600   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -2.1318    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.1937    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

> <INCHI_KEY>
VMWNQDUVQKEIOC-CYBMUJFWSA-N

> <FORMULA>
C17H17NO2

> <MOLECULAR_WEIGHT>
267.3224

> <EXACT_MASS>
267.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8343256126182149

> <JCHEM_AVERAGE_POLARIZABILITY>
29.695470396621204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,4-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.877939980284464

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.67552037596164

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.255194516228293

> <JCHEM_PKA_STRONGEST_BASIC>
7.720459090323013

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.98810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$