447546
  -OEChem-10051720033D

 59 62  0     1  0  0  0  0  0999 V2000
    4.5841    4.2518    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.7967    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.4938    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -1.5388   -0.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    2.7275   -0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    3.7031   -1.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -2.8291    0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.7386    1.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    3.9451   -0.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    2.2202    0.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7863    0.6817    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1009   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -2.3573   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    2.8978    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -3.6647   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -2.2816   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -3.6014   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -2.0435    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    2.5858    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    3.4047   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -4.7120    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -3.0985    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    3.1831   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -4.4130    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.2706    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.5842    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -0.6300    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.3535    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    0.5375   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   -0.9880    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    0.7943   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -0.7311   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    0.1600   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    2.5167   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.3904    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.3651    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.1775   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.1492   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    2.8773    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    2.4041    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -1.8159   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -4.4314   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.0080    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.0510    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    3.7000   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -5.7410    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -5.2279    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    4.6390    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -3.6381    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -2.6744    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.8796    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.2618    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    4.0375   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    4.3582   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    1.0375   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -1.6856    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    1.4880   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198   -1.2252   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935    0.3598   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 48  1  0  0  0  0
  2 25  2  0  0  0  0
  3 26  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  9 25  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)NCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1

> <INCHI_KEY>
KCCUBLLGAMGDJL-HXUWFJFHSA-N

> <FORMULA>
C24H26N6O3

> <MOLECULAR_WEIGHT>
446.5016

> <EXACT_MASS>
446.206638728

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017046878973338425

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8805437764049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-4-{6-[(benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.721040223666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.901535080698244

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.066748802879369

> <JCHEM_PKA_STRONGEST_BASIC>
3.2342401355361354

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
126.56500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$