11450633
  -OEChem-10051720493D

 46 48  0     1  0  0  0  0  0999 V2000
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    3.6297   -2.7876   -0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.1352   -0.0999 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2736   -0.9882    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    4.0398    1.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -2.9819    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    1.4338    2.5742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    3.0789    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5883    2.0547    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.8001   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    2.7894   -1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.7665   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.2198    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.8335   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.3026    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.3880    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -2.2915   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.2049    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -4.4301    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.4109    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -0.7485   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.4840   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.6752   -2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -0.0590   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.9757    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    2.5552    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.5032    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.5611    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    4.4748   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    4.4186   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.3129   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    2.2716   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    2.2563   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    1.0255   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    3.5436    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.5418    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -0.2704   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.6831    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -0.8821    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -4.9004   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -4.6937    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -4.8081    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -1.2507   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    0.9608   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -1.0995   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.0025   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
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  6 19  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
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 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

> <INCHI_KEY>
ZSBOMTDTBDDKMP-OAHLLOKOSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965882444667614

> <JCHEM_AVERAGE_POLARIZABILITY>
35.638355373513306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.1556401523333337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.465537846135485

> <JCHEM_POLAR_SURFACE_AREA>
93.66999999999999

> <JCHEM_REFRACTIVITY>
104.26319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$