2160
  -OEChem-10051719123D

 44 46  0     0  0  0  0  0  0999 V2000
    2.9255   -2.2076   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.8302   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.0834   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.2046    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.1607   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.8189   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.6335    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.1871    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.1310    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.8064    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -0.5987   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    3.1390   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.5144    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.8854    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.9499    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.4823    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.8236    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9393    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    3.1981    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -3.3271   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.0103   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.4715   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.7845   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.6791   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.1451   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.1774    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.7073    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.1291    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2408   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    3.6448   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.8748    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    1.4238    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.6988    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -2.8521    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.8028   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    4.8465    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -2.6188    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    3.7338    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -4.2337   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.1198   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -3.5570   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2456   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.6031   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.2228   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 29  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

> <INCHI_KEY>
KRMDCWKBEZIMAB-UHFFFAOYSA-N

> <FORMULA>
C20H23N

> <MOLECULAR_WEIGHT>
277.4033

> <EXACT_MASS>
277.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982681571160853

> <JCHEM_AVERAGE_POLARIZABILITY>
33.739384032500624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.8095349149999995

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76073872870795

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
101.50720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$