44144378
  -OEChem-10051720573D

 52 54  0     1  0  0  0  0  0999 V2000
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    5.1164   -1.9818    1.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -0.3241   -0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    1.1344   -1.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499   -1.7772    1.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.0059   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    0.7823   -1.9063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8828    0.4769    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.2680   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.2886    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    1.9525    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.4237    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    2.1615    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    2.0361   -2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -0.7349   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7831   -0.5807    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766   -1.7649   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.3001   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038   -1.4730   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -1.3187    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7415   -2.5538   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -0.5071   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -0.0715   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.5384    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    3.8046    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0686   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -2.2466    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -1.3395    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.0024   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.4851   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    2.4999    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    1.6379    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    2.8562   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.8117   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    2.3981   -3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.5056   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.2820    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -1.8110   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772   -1.5475    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -3.6226    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4069   -2.2706    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -2.3780   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    4.4963    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    4.4134    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    3.1385    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -2.7253    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -3.0314    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -1.5499    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    1.1477   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    1.5347   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520   -2.5365    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -1.3259    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1

> <INCHI_KEY>
QVXYJVHNRPNRJL-HNNXBMFYSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.4629

> <EXACT_MASS>
372.19501141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566909415

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05940418953446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-{5-methoxy-4'-methyl-[1,1'-biphenyl]-3-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.652129872666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61341789318637

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596179434

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
113.53240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$