68870
  -OEChem-10051722073D

 54 56  0     1  0  0  0  0  0999 V2000
   -6.5198    3.2282    0.1761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.3195   -1.7792 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.5552   -2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3329   -1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    0.9651   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447   -0.1657    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    0.8356    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.0782   -1.4690 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2861    0.2845    1.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6021    0.9734    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.2270    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.7691   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.8883   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    0.2962    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.8956   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.3535    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.9141    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    0.9008   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.9866    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    1.4726   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -3.2772   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -1.6333   -2.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.4097    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    2.6103    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -3.3732    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    2.3866    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -4.0170    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433    0.9386   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.5097   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.5193    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    1.8512    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -0.7918    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.5224    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.9888    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.6615   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.7411    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    0.5991    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.1158    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.6425   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.9969   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.5017    3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    1.3064   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -3.7970   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.8242   -3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.3814   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -2.0889   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.6874    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.7073    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    3.3202    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -3.9485    3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -5.0944    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.5630   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    2.0337   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786    0.6879   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  6 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 24  2  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 26  2  0  0  0  0
 20 42  1  0  0  0  0
 21 27  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)

> <INCHI_KEY>
JICJBGPOMZQUBB-UHFFFAOYSA-N

> <FORMULA>
C21H25ClN2O4S

> <MOLECULAR_WEIGHT>
436.952

> <EXACT_MASS>
436.122355695

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12984427522994957

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73700111486019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({6-chloro-10-methyl-9,9-dioxo-9lambda6-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.5431322212128615

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215903778886813

> <JCHEM_PKA_STRONGEST_BASIC>
7.813851824780686

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
113.40649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$