37632
  -OEChem-10051719173D

 43 46  0     0  0  0  0  0  0999 V2000
    1.2937   -4.4320    1.0959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.7674    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -0.5750   -0.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.8747    1.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    2.2778   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.8873    0.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.4535    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    1.0104   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    1.9731    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.4939    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    0.0656   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.1253    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    0.7039    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -1.6527    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.7372    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.5583   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.8784    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -2.9199    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.5088   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.4232   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.3419   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.3258    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.4778   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    1.1900   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    0.2882   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    0.6405   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -0.6569   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    3.1518    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    1.4752    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.7191    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.7928    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -3.7922    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -2.2776   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -1.0023   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.0342   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -0.0729    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    1.1151   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    0.9957    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.9235   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.0274    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -1.1726   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    1.7850   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    0.1839   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
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 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3

> <INCHI_KEY>
GJSLOMWRLALDCT-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN5

> <MOLECULAR_WEIGHT>
351.833

> <EXACT_MASS>
351.125073308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1676388820879697

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75809501336103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methyl)dimethylamine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.914650912000001

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28293861543829

> <JCHEM_PKA_STRONGEST_BASIC>
6.298352627650052

> <JCHEM_POLAR_SURFACE_AREA>
46.31

> <JCHEM_REFRACTIVITY>
112.308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$