117761397
  -OEChem-05201910353D

 39 40  0     1  0  0  0  0  0999 V2000
    1.5899   -1.6339    1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    1.2288   -1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -0.2809    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    1.8089   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.0699    0.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -1.0599    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    1.4545    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2356    1.1484   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.2465    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.6856    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.8204   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.5311   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -1.6735   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -0.1927    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.6653    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.6723    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.0520   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -1.7857    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.0613   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -1.9801   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.8835    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    1.2229    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.5757   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.2146    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.3777   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -2.3701   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -2.2377   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -0.8185    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    0.3235    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.9366   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    0.5619   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.9893   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    2.4347    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    3.5135    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.5314    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    0.7581   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503   -2.5009    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -1.2107   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -2.8463   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(=O)NC(N[C@@H](C)C2=CC=CC=C2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1

> <INCHI_KEY>
RLCLASQCAPXVLM-NSHDSACASA-N

> <FORMULA>
C15H19N3O2

> <MOLECULAR_WEIGHT>
273.336

> <EXACT_MASS>
273.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.9220339474575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(1S)-1-phenylethyl]amino}-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.2141972370000005

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.699544031569065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2863803512354637

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
86.7754

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$