1157
  Mrv0541 02231215172D          

 27 29  0  0  0  0            999 V2000
    8.5698   -1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  2  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01157

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)

> <INCHI_KEY>
NOYPYLRCIDNJJB-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O3

> <MOLECULAR_WEIGHT>
369.4176

> <EXACT_MASS>
369.180089627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8803161183795583

> <JCHEM_AVERAGE_POLARIZABILITY>
40.215801609063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.2781130193333325

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.038573321274995

> <JCHEM_PKA_STRONGEST_BASIC>
7.539544844202579

> <JCHEM_POLAR_SURFACE_AREA>
117.53999999999999

> <JCHEM_REFRACTIVITY>
107.69800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01157

> <SECONDARY_ACCESSION_NUMBERS>
APRD00268

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trimetrexate

> <SYNONYMS>
Trimetrexate; Trimetrexato; Trimetrexatum

> <PRODUCTS>
Neutrexin; Neutrexin Pws IV 25mg/vial

> <SALTS>
Trimetrexate glucuronate

$$$$