Mrv1902 03181922022D          

 42 45  0  0  0  0            999 V2000
    5.7157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 22 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06178

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(N)=C2N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)C=NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1

> <INCHI_KEY>
NYQPLPNEESYGNO-IBGZPJMESA-N

> <FORMULA>
C27H27N9O6

> <MOLECULAR_WEIGHT>
573.56

> <EXACT_MASS>
573.208429641

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.38235679918572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl]carbamoyl}benzoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.10651324551705516

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.99770634649794

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.234821298390476

> <JCHEM_PKA_STRONGEST_BASIC>
2.2487081325571805

> <JCHEM_POLAR_SURFACE_AREA>
248.42999999999998

> <JCHEM_REFRACTIVITY>
154.2673

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talotrexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06178

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Talotrexin

> <SYNONYMS>
Talotrexin

> <SALTS>
Talotrexin ammonium

$$$$