46937165
  -OEChem-10301914543D

 37 38  0     1  0  0  0  0  0999 V2000
    2.6950   -1.1168    1.4472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -2.4812    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -2.7941   -1.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.0496   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    0.6994   -0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    1.5771    1.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    0.8728   -0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.0311   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.4923   -0.8882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1080    0.4596    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -1.6928    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.9095    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -0.9142    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    0.0513    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    0.5125   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    0.5252    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.4827   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    1.4849    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    1.9589   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082    1.0382    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.6253    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.1995   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -0.7771   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    1.0532   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    0.6638    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    1.9726    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.3413    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -2.7224   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -3.0672   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.1598    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    1.8597   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.8650    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    2.7054   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6762    0.4856   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7256    1.1314   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    1.7663    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446    1.8048    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

> <INCHI_KEY>
MAJHCCQPIDXPAN-QMMMGPOBSA-N

> <FORMULA>
C13H17N5OS

> <MOLECULAR_WEIGHT>
291.372

> <EXACT_MASS>
291.115380881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.443783472071107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.783058467

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.789109845009197

> <JCHEM_PKA_STRONGEST_BASIC>
11.999309347415041

> <JCHEM_POLAR_SURFACE_AREA>
117.88000000000001

> <JCHEM_REFRACTIVITY>
88.28810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

$$$$