Mrv1909 02072021262D          

 27 28  0  0  0  0            999 V2000
   -1.2259    0.8240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -0.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -1.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -2.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.0009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5115   -0.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
 14  8  1  6  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 20  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08375

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(SCC(=C)C(=N1)C(O)=O)[C@H](NC(=O)C(=N/OC)\C1=CSC(N)=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1

> <INCHI_KEY>
NRYMPLKBKFIWQC-YVCCLBOHSA-N

> <FORMULA>
C14H15N5O5S2

> <MOLECULAR_WEIGHT>
397.429

> <EXACT_MASS>
397.051459995

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997275020276859

> <JCHEM_AVERAGE_POLARIZABILITY>
37.569816003641705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-1-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.31090236054656895

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.178918589247644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6419968967895584

> <JCHEM_PKA_STRONGEST_BASIC>
3.5837321121186383

> <JCHEM_POLAR_SURFACE_AREA>
156.33

> <JCHEM_REFRACTIVITY>
94.63639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08375

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00885; DB04181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-[(1R)-1-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

> <SYNONYMS>
Pcnotaxime group

$$$$