2165
  -OEChem-10051719193D

 47 49  0     0  0  0  0  0  0999 V2000
   -7.0142    0.1866    1.3564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -2.2774    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    1.5340    0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -1.4968   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.9606   -1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.2260    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.8691    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.5324   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    2.5814    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.6768    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6886   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.0740    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    2.8837   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.6368    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -2.8943   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.3426   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.0866   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.2394   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.9461   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.7011   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.2783    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.0481    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    1.8211   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -1.1495    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996    0.0154    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.1929    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.0258    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.2721   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.8035   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.4530    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.5697    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.2482    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    3.2552   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    3.6385   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    2.7881   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    2.6273    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    1.8192    3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.5668    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -2.3649   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.6917   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -4.0300   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.6606   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -2.2001    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    1.9574   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -3.1668   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    2.6662   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.9622    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 45  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
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  8 28  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00613

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

> <INCHI_KEY>
OVCDSSHSILBFBN-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN3O

> <MOLECULAR_WEIGHT>
355.861

> <EXACT_MASS>
355.145140048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2220709859819037

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89406712728451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.7970256190585263

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099995952725283

> <JCHEM_PKA_STRONGEST_BASIC>
10.167170555376053

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
103.29110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$