Mrv1909 12201918092D          

 25 26  0  0  0  0            999 V2000
    2.2786   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.4598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534    0.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0631    0.8751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5482    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2786    1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  1  0  0  0  0
 16 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03550

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

> <INCHI_KEY>
MIFYHUACUWQUKT-GTQWGBSQSA-N

> <FORMULA>
C14H21N3O6S

> <MOLECULAR_WEIGHT>
359.398

> <EXACT_MASS>
359.115106109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0055181601855465

> <JCHEM_AVERAGE_POLARIZABILITY>
35.636525661790614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-3.3928282900377207

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6128224200088006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833583812484359

> <JCHEM_PKA_STRONGEST_BASIC>
9.22515956240441

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
83.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03550

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isopenicillin N

$$$$