24963048
  -OEChem-10051721093D

 44 47  0     1  0  0  0  0  0999 V2000
    1.0135    0.5021    1.0168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.0851    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -0.9895   -0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.7940    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -3.6307    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.5444    0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.1781    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7498    0.0310    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -2.4720   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.6948   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.2300   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.2371   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.2590    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.3574    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.2631    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    0.7385   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627    0.4366    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.4167   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.7042   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.6335   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    2.0359    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -1.9518   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    1.8516   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439    1.5495    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    2.3902    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    2.2570   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.2634    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -2.6221    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.4105   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -1.3081   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    0.4381   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.1070    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.6782   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -1.2134   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -2.3448   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    2.8042    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153   -0.7293    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -4.4778   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -3.7224    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243   -2.8983   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    2.4004   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3331    1.8650    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    3.4317    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213    3.1229   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5  9  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
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  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
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  8 17  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07812

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CN)(NC(=O)C1=CC=C(S1)C1=C2C=CNC2=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1

> <INCHI_KEY>
TWYNGDRSMHRPSY-MRXNPFEDSA-N

> <FORMULA>
C20H18N4OS

> <MOLECULAR_WEIGHT>
362.448

> <EXACT_MASS>
362.120131908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.982011629908123

> <JCHEM_AVERAGE_POLARIZABILITY>
39.094521224912256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-amino-1-phenylethyl]-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.840182997333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.239252066080976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.276625326814724

> <JCHEM_PKA_STRONGEST_BASIC>
8.735842747884803

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
102.95810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$