5583
  -OEChem-10051719303D

 50 52  0     0  0  0  0  0  0999 V2000
    4.7662    2.2728    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486   -2.5156   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.0995    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -0.1869   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194   -0.3330   -1.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352   -0.3432    1.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.1178    2.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149   -0.8130   -0.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.6512   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.4858    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    1.0040   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.1539    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -0.0157   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.4858   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    0.1558   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.6815    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.1651   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.0255    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.3614   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.0540   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.0759   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -1.3396   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.1210   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -0.4796   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    2.8249    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -3.0926    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -0.0716   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.5561   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.7231    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.6064   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -1.0946   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    0.0313   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -0.2058    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    0.7778    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.5907    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -2.3176   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.0077   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    1.0475    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.6460    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3091   -0.9333    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785   -0.9259   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    3.0187    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    3.7727    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    2.1515    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -2.4146    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -4.0188    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -3.3307    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.9646   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335   -0.0570   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    0.8288   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  2  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
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 16 33  1  0  0  0  0
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 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
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 21 23  1  0  0  0  0
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 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01157

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)

> <INCHI_KEY>
NOYPYLRCIDNJJB-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O3

> <MOLECULAR_WEIGHT>
369.4176

> <EXACT_MASS>
369.180089627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8803161183795583

> <JCHEM_AVERAGE_POLARIZABILITY>
40.215801609063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.2781130193333325

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.038573321274995

> <JCHEM_PKA_STRONGEST_BASIC>
7.539544844202579

> <JCHEM_POLAR_SURFACE_AREA>
117.53999999999999

> <JCHEM_REFRACTIVITY>
107.69800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$