305
  Mrv0541 02231214352D          

 24 27  0  0  1  0            999 V2000
    5.8626    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -2.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.8684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1951    1.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6076    2.6530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7826    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8654    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00305

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=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>
InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.771578111969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.127719706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N4O5

> <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>
-2.957511963722018

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
334.3272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.668226398391905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3015826322633606

> <JCHEM_PKA_STRONGEST_BASIC>
6.798030276661671

> <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>
mitomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00305

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mitomycin

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

> <BRANDS>
Mitosol; Mitozytrex

$$$$