CB3
  Mrv0541 02231217002D          

 36 38  0  0  0  0            999 V2000
   -4.5072   -1.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -1.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0665    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    1.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  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 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 24 36  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
M  END
> <DATABASE_ID>
DB03541

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(CC#C)CC1=CC=C2NC(N)=NC(=O)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1

> <INCHI_KEY>
LTKHPMDRMUCUEB-IBGZPJMESA-N

> <FORMULA>
C24H23N5O6

> <MOLECULAR_WEIGHT>
477.4693

> <EXACT_MASS>
477.164833493

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9984890713977075

> <JCHEM_AVERAGE_POLARIZABILITY>
48.799453898265895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.1498545272273657

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.178156492832151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0039532697195135

> <JCHEM_PKA_STRONGEST_BASIC>
3.541796119074118

> <JCHEM_POLAR_SURFACE_AREA>
174.41999999999996

> <JCHEM_REFRACTIVITY>
127.72069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03541

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10-Propargyl-5,8-Dideazafolic Acid

$$$$