25195365
  -OEChem-10051720513D

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    5.7384   -0.6403   -1.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    1.1597   -1.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -2.4276   -0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    1.7792    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    2.5376    0.6135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1284    0.3589    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    1.1229   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.4128   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    1.7253    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.0153    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -0.3711    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    3.7162   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.6641    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -1.4297    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -0.0162   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8296   -2.1334    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220   -0.7199   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    0.0721    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -1.7785    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.9393    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -0.9176    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.5666   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.1654   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.1242    2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -1.5660   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    2.9745    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6549    3.3784   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    4.3865   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    4.3007   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0272   -2.9586    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -0.4425   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115   -2.3263   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -1.9468   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -2.2004   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.6068   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2339   -0.2275    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.4347   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    1.2001   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977   -3.1392    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -2.3232   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1

> <INCHI_KEY>
YYCPXVRHQUEVAW-CQSZACIVSA-N

> <FORMULA>
C22H22N4O

> <MOLECULAR_WEIGHT>
358.4363

> <EXACT_MASS>
358.179361346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241640752553

> <JCHEM_AVERAGE_POLARIZABILITY>
40.525914928392964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.138708483333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613418345970974

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590664392159

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
108.4912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$