24778299
  -OEChem-10051721063D

 37 39  0     1  0  0  0  0  0999 V2000
   -4.9321   -1.7108   -1.5442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.2573   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.7969    0.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -2.2234   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.3480   -1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -3.1224    0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.7639    0.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3273    0.6531    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    1.3073   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.1700   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    2.9441   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    0.2842    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    2.5696   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.1199   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.0544   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.2258    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.5595    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    2.6954    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -0.9718   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.8005    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -1.3992    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -1.9918    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    2.1341    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    3.7705   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    2.6815   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    3.3143   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    3.4685   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.3770   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    0.6805    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.6854    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    3.6774    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -1.1338    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -2.1979    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.6530   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -2.3143   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -4.0411    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -2.9994    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  2  0  0  0  0
  4 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(OC1=C2C(N)=NC(N)=NC2=CC=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1

> <INCHI_KEY>
IDHINEMSCUFEIP-VIFPVBQESA-N

> <FORMULA>
C16H15ClN4O

> <MOLECULAR_WEIGHT>
314.77

> <EXACT_MASS>
314.093438829

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.893518019918719

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38571114966101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.627875734999999

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.53577119439109

> <JCHEM_PKA_STRONGEST_BASIC>
7.593723861038362

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
88.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$