Mrv1909 11181917432D          

 31 33  0  0  0  0            999 V2000
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   -0.5361    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6812    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8361   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0736    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0524   -0.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7537   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7537   -1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
 14 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00642

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t13-/m0/s1

> <INCHI_KEY>
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

> <FORMULA>
C20H21N5O6

> <MOLECULAR_WEIGHT>
427.4106

> <EXACT_MASS>
427.149183429

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24491768278534

> <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

> <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>
DB00642

> <SECONDARY_ACCESSION_NUMBERS>
APRD00573; EXPT02075

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pemetrexed

> <SYNONYMS>
Pemetrexed

> <PRODUCTS>
Act Pemetrexed; Alimta; Armisarte; Ciambra; Pemetrexed; Pemetrexed Accord; Pemetrexed Baxter; Pemetrexed Disodium for Injection; Pemetrexed Disodium for Injection USP; Pemetrexed Fresenius Kabi; Pemetrexed Hospira; Pemetrexed Krka; Pemetrexed Krka Page 1/1; Pemetrexed Lilly; Pemetrexed Medac; Pemetrexed Pfizer; Pemetrexed Sandoz; Pemetrexed disodium; Pemetrexed for Injection; Pemetrexed for Injection, USP; Pemfexy; Pemrydi Rtu; Taro-pemetrexed

> <SALTS>
Pemetrexed disodium; Pemetrexed disodium hemipentahydrate; Pemetrexed disodium heptahydrate; Pemetrexed ditromethamine; Pemetrexed monohydrate

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