Mrv1909 11181917442D          

 32 33  0  0  0  0            999 V2000
    3.3189    1.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -1.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -0.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -0.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6225   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -3.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -3.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -2.1420    0.0000 O   0  0  0  0  0  0  0  0  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  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  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
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 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
 20 27  2  0  0  0  0
 22 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
 15 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002627

> <DATABASE_NAME>
drugbank

> <SMILES>
O.NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O6.H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);1H2/t13-;/m0./s1

> <INCHI_KEY>
NBNBOZLBWLNZHB-ZOWNYOTGSA-N

> <FORMULA>
C20H23N5O7

> <MOLECULAR_WEIGHT>
445.432

> <EXACT_MASS>
445.159748101

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.245223414646155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid hydrate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
1.203979897783046

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.145697811400078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3880980228882485

> <JCHEM_PKA_STRONGEST_BASIC>
2.430782132857763

> <JCHEM_POLAR_SURFACE_AREA>
186.96999999999997

> <JCHEM_REFRACTIVITY>
109.44959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002627

> <NAME>
Pemetrexed monohydrate

> <DRUG_DRUGBANK_ID>
DB00642

> <DRUG_NAME>
Pemetrexed

> <UNII>
236Y2F7D9J

$$$$