16739650
  -OEChem-03242119153D

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    0.8720    2.0452    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    3.7512   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.0042    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -2.1123    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -3.8314   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4261   -3.7603   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -3.0604   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1250    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.6682    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -2.8657    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -3.5448    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -1.4344    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -0.4706    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -1.8497    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    2.4237   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.6282    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.9676   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4502   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.1947    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    3.0796   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.3081   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.5321   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    4.3143   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    4.6484   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -4.0067    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -2.5846    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -4.8142   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -4.0230   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0073   -3.8220   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -4.7755   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -3.1912   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -2.0734   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -3.7407    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -3.4887    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -2.8691    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -4.5452    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -1.1206    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299   -1.3920   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    0.1463    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -2.2828    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C\C=C\CCOC2=CC(=CC=C2)C2=CC=NC(NC3=CC=CC(C1)=C3)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+

> <INCHI_KEY>
VXBAJLGYBMTJCY-NSCUHMNNSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.472

> <EXACT_MASS>
372.195011409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6956864309892435

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27471281958191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(16E)-14-methyl-20-oxa-5,7,14,27-tetraazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(24),2,4,6(27),8,10,12(26),16,21(25),22-decaene

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.629600377333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.208255188583898

> <JCHEM_PKA_STRONGEST_BASIC>
7.358895853415557

> <JCHEM_POLAR_SURFACE_AREA>
50.28

> <JCHEM_REFRACTIVITY>
114.02920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$