Mrv1909 04162015302D          

 26 29  0  0  0  0            999 V2000
   -0.3126   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9569   -0.8593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4720   -1.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7416   -1.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9569   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -1.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  0  0  0  0
 17  6  1  0  0  0  0
  8 18  1  6  0  0  0
  7 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00305

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <INCHI_KEY>
NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <FORMULA>
C15H18N4O5

> <MOLECULAR_WEIGHT>
334.3272

> <EXACT_MASS>
334.127719706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999984841436348

> <JCHEM_AVERAGE_POLARIZABILITY>
32.772082235581934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.0464740720000005

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.143426500747395

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.96649073275689

> <JCHEM_PKA_STRONGEST_BASIC>
5.760698626931116

> <JCHEM_POLAR_SURFACE_AREA>
146.89

> <JCHEM_REFRACTIVITY>
83.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00305

> <SECONDARY_ACCESSION_NUMBERS>
APRD00284

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mitomycin

> <SYNONYMS>
7-Amino-9alpha-methoxymitosane; Ametycine; Mitamycin; Mitocin-C; Mitomycin; Mitomycin C; Mitomycin-C; MMC

> <PRODUCTS>
Jelmyto; Mitomycin; Mitomycin for Injection; Mitomycin for Injection USP; Mitomycin for Injection, USP; Mitosol; Mutamycin; Mutamycin Inj 20mg/vial; Mutamycin Inj 5mg/vial

> <INTERNATIONAL_BRANDS>
Mitozytrex

$$$$