Mrv1909 11142221002D          

 27 29  0  0  1  0            999 V2000
   -3.5551    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    2.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    3.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    3.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    1.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6208    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17100

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC2=C(N=CN2C1=O)C(=O)NC(=O)OCC1=CC[C@H](CC1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O4/c1-10(2)12-6-4-11(5-7-12)8-27-16(25)19-15(24)13-14-20-21-22(3)17(26)23(14)9-18-13/h4,9,12H,1,5-8H2,2-3H3,(H,19,24,25)/t12-/m1/s1

> <INCHI_KEY>
MGTLGARADRIKNV-GFCCVEGCSA-N

> <FORMULA>
C17H20N6O4

> <MOLECULAR_WEIGHT>
372.385

> <EXACT_MASS>
372.154603148

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8003036572239961

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29482303998293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl N-{3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carbonyl}carbamate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.782979853333334

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.397115310995176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006523934141581

> <JCHEM_POLAR_SURFACE_AREA>
118.25000000000001

> <JCHEM_REFRACTIVITY>
99.04409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17100

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NEO-212

> <SYNONYMS>
(s)-perillyl alcohol temozolomide carbamate; Carbamic acid, n-((3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazin-8-yl)carbonyl)-, ((4s)-4-(1-methylethenyl)-1-cyclohexen-1-yl)methyl ester; Tmz-poh carbamate

$$$$