6918107
  -OEChem-10051720443D

 45 49  0     1  0  0  0  0  0999 V2000
   -1.3983    1.1250    1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -1.1317   -0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -0.0218   -0.6379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605    1.2839   -0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.3154    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -1.2076    0.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704   -0.0844    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -2.6050    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    0.1885    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.5009    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.8799    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -2.0904   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.0491    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    0.7506   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -1.3993   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.1482   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -1.1967   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    2.2599    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    2.1161    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.8589    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    0.0890   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    1.1638   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    1.9588   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.0219    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -1.1489    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -2.8201   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -3.4328    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -3.3818    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.5237    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.8373   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.5767    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -1.0924   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -2.1160   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    0.3856   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -0.4530    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -2.0865   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -1.1843   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    2.8603    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    2.6134   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    3.9229    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    1.3419   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    2.9820   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -0.6934    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -1.8609   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.3753    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=CN1C[C@H]1CCC2=C(C3=CC=CC4=C3N2CCC4)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

> <INCHI_KEY>
NCNFDKWULDWJDS-OAHLLOKOSA-N

> <FORMULA>
C20H21N3O

> <MOLECULAR_WEIGHT>
319.4002

> <EXACT_MASS>
319.168462309

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.688434805848684

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88080001372209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-12-[(2-methyl-1H-imidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10(15)-tetraen-11-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8344223416666674

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.158670833702562

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313884541224

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
94.69010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$