Mrv0541 02231217222D          

 42 44  0  0  1  0            999 V2000
    7.6137   -7.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155   -7.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6229   -6.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -7.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -7.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -6.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -7.8585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8487   -7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -6.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -5.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -5.1681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -8.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6321   -8.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -9.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -9.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211  -10.7186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2174   -9.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358  -10.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -9.2314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339  -11.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266  -11.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247  -12.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174  -12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155  -13.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211  -13.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284  -13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303  -12.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376  -12.4348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8395  -11.6339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4432  -13.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192  -14.4941    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8118  -14.7229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4247  -15.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -5.7992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8026   -6.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  6  21  -1  34   1  35  -1  37   1  38  -1  41  -1
M  END
> <DATABASE_ID>
DB04041

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H](COC(=O)[C@@H](NC(=O)CC1=CC=CS1)[C@H]1NC(C([O-])=O)=C(CS1)\C=C\C1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=GPHOELDACAWWAE-OFKRYJGVSA-L

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22533361725528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
619.067897919

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C24H21N5O11S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R)-2-[(2R)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
-0.7598586438029602

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
619.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1930177786742076

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7159100675843755

> <JCHEM_PKA_STRONGEST_BASIC>
8.60200318644413

> <JCHEM_POLAR_SURFACE_AREA>
265.34999999999997

> <JCHEM_REFRACTIVITY>
171.2316

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrocefin acyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrocefin Acyl-Serine

$$$$