P04
  Mrv0541 02241214012D          

 27 31  0  0  0  0            999 V2000
   -0.7082   -0.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    1.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    0.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08338

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CCCCC2=C3N=C(NC4=CC(N1)=CC=C4)N=C(NC1CC1)N3N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)

> <INCHI_KEY>
HIJNSOUPEZHEMC-UHFFFAOYSA-N

> <FORMULA>
C19H21N7O

> <MOLECULAR_WEIGHT>
363.4163

> <EXACT_MASS>
363.180758329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1818897109359937e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78502741949744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.140267811666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.511208413989854

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.890618224640482

> <JCHEM_PKA_STRONGEST_BASIC>
1.1597434425830473

> <JCHEM_POLAR_SURFACE_AREA>
96.24000000000001

> <JCHEM_REFRACTIVITY>
115.58809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

$$$$