447341
  -OEChem-10051720183D

 42 44  0     1  0  0  0  0  0999 V2000
    3.5520    3.0697   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.8009   -1.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    1.0521    0.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -0.2602    1.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -2.8842    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    2.2453   -0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0048    1.9838   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    1.4218    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    1.0170    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.8724   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.2835    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.0806   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.9886    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    0.9208    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.6029   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.8893    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.2740   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.6743    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    0.3873    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -1.9034   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -2.5608   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -2.8750   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -2.2182   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.9613    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    2.9198   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    1.2881   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.6023    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    2.1979    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    2.2277   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    3.8432   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.2258   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.9975    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.6933    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -1.0864    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    2.4311    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149    0.1641   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -2.1712   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    3.4678   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -3.3170   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -3.8767   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -2.4563    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   -3.8248    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 23  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
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 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03572

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(CCC1=CC=CC2=C1C=CC=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1

> <INCHI_KEY>
URGFTPMACWKJKU-OAHLLOKOSA-N

> <FORMULA>
C18H19N3O2

> <MOLECULAR_WEIGHT>
309.3624

> <EXACT_MASS>
309.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000172032609270873

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45468592765393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1317872806666665

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021803123603856

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824432778839462

> <JCHEM_PKA_STRONGEST_BASIC>
3.2360873945980506

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
88.99720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$