121
  Mrv1909 03132022322D          

 29 30  0  0  1  0            999 V2000
    3.0375    3.5149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    2.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8181    2.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1237    2.6944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2306    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    3.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1247    2.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8391    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5536    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2679    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4112    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4112    1.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1257    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1257    3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6969    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401    2.2819    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
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03073

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H30N4O5S/c18-11(16(23)24)6-2-1-5-9-19-26-14(22)8-4-3-7-13-15-12(10-27-13)20-17(25)21-15/h11-13,15,19H,1-10,18H2,(H,23,24)(H2,20,21,25)/t11?,12-,13-,15-/m0/s1

> <INCHI_KEY>
IVQBQXMFECUJEA-SQWANPQRSA-N

> <FORMULA>
C17H30N4O5S

> <MOLECULAR_WEIGHT>
402.51

> <EXACT_MASS>
402.193691256

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002282539500186198

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2933746027212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.7373049096335944

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.331134276087473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.370708730545909

> <JCHEM_PKA_STRONGEST_BASIC>
9.526493517556348

> <JCHEM_POLAR_SURFACE_AREA>
142.78

> <JCHEM_REFRACTIVITY>
111.22659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 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>
DBMET03073

> <NAME>
Biocytin

> <UNII>
G6D6147J22

$$$$