121
  Mrv1909 03132022302D          

 37 38  0  0  1  0            999 V2000
    3.0377    3.5151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107    2.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    1.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    2.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.3590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8182    2.9721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1239    2.6946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2307    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    3.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1252    2.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120    1.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8410    2.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2699    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844    2.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2699    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831   -0.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  6  0  0  0
  8 10  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 24  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 26 29  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03072

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CS[C@@H](CCCCC(=O)ONCCCCCC(NC(=O)CN)C(=O)NCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N6O7S/c22-10-16(28)25-13(20(32)23-11-17(29)30)6-2-1-5-9-24-34-18(31)8-4-3-7-15-19-14(12-35-15)26-21(33)27-19/h13-15,19,24H,1-12,22H2,(H,23,32)(H,25,28)(H,29,30)(H2,26,27,33)/t13?,14-,15-,19-/m0/s1

> <INCHI_KEY>
AYUNIBVDDUJJRY-ARGWYZPISA-N

> <FORMULA>
C21H36N6O7S

> <MOLECULAR_WEIGHT>
516.61

> <EXACT_MASS>
516.236618697

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11983778105459814

> <JCHEM_AVERAGE_POLARIZABILITY>
54.159469382404126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{7-[({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)amino]-2-(2-aminoacetamido)heptanamido}acetic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.9700177748002057

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.264679468910352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5166597322678146

> <JCHEM_PKA_STRONGEST_BASIC>
7.8389618414259825

> <JCHEM_POLAR_SURFACE_AREA>
200.98

> <JCHEM_REFRACTIVITY>
136.8336

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03072

> <NAME>
Biotin Holocarboxylase Metabolite

$$$$