446505
  -OEChem-12211921173D

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    1.2731   -0.6380   -2.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268    0.4872   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -4.2936    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.2135   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -2.2989    1.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -2.4410   -1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.4957    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.6368    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.4614   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    1.1002    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.9288   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.2499   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    1.0362    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.9116   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -0.9481    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -1.1067   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6596   -0.0830    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    0.8584    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    2.0316   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -3.0916    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    1.9385    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    3.1118   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    3.0652   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.0600    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    2.2652    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    2.2835   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.0277   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   -1.3553   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    0.6021    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    1.9679    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5739   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -1.5592    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377    1.6237   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    1.7322    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -0.7748   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.6425    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -2.7652    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -3.0120   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.0108    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    2.0948   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    1.8995    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    3.9869   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -0.2452   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    3.9049   -0.0021 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 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 21  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB03622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC1CCN(CC1)[C@@]1(C(=O)NC(O)=NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)

> <INCHI_KEY>
IPBPOBHSNJFRFT-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O4

> <MOLECULAR_WEIGHT>
331.3663

> <EXACT_MASS>
331.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.042329915976547394

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86565386927144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,4,5,6-tetrahydropyrimidine-4,6-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.6942159887520136

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41388085955362

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.540623788629763

> <JCHEM_PKA_STRONGEST_BASIC>
5.7218173202740665

> <JCHEM_POLAR_SURFACE_AREA>
102.23

> <JCHEM_REFRACTIVITY>
87.15910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$