160355
  -OEChem-10051720493D

 52 54  0     1  0  0  0  0  0999 V2000
    5.4705   -1.8798    1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    2.6930   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.0430    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.2939   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    2.7410   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.9228    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.1841    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    3.1743   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -2.1325    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3426    1.3902   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.4417   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -3.5383   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.2262    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.8468    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.4661   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    2.8163    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.7060   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.8133    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -3.9101   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0384    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.7586    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -0.5606    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.7019   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861   -0.3015    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.4427   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -0.2425    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    4.2697   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.4264   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -4.2858    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -3.6072   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.8867    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    4.5460   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    1.7385    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    3.3057    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    3.1440    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    2.9601   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    3.1880   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.6233   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -0.8145    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -2.5324    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    1.0733    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -4.8886   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.9718   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -3.1781   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.6948   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.5919    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.2152    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.6024    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.8544   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -0.1451    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -0.3963   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1370   -0.0404    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 47  1  0  0  0  0
  2  8  1  0  0  0  0
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  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
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  7 20  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
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  9 28  1  0  0  0  0
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 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H](CO)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

> <INCHI_KEY>
BTIHMVBBUGXLCJ-OAHLLOKOSA-N

> <FORMULA>
C19H26N6O

> <MOLECULAR_WEIGHT>
354.4493

> <EXACT_MASS>
354.216809484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1299916502389678

> <JCHEM_AVERAGE_POLARIZABILITY>
40.427898417268075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.8927830706666673

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.42358590551351

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323028892331621

> <JCHEM_PKA_STRONGEST_BASIC>
5.202783228666839

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
106.1443

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$