Mrv1909 11211903002D          

 51 53  0  0  0  0            999 V2000
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   -0.7062    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0069    3.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6921   -4.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4473   -5.7613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4473   -6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -6.9919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0070   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4193    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2720    6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    5.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    5.3417    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
  3 39  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11810

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CNC(=O)CC[C@@H](NC(=O)C1=CC=C(NCC2=CNC3=NC=NC(=O)C3=N2)C=C1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
YZSIZVRFVQKMJU-RDGPPVDQSA-N

> <FORMULA>
C29H34N10O11S

> <MOLECULAR_WEIGHT>
730.71

> <EXACT_MASS>
730.212923129

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
69.50301082730576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[(2S)-2-amino-2-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-[(4-{[(4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-6.934639907051024

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.382678422803476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8657097005538064

> <JCHEM_PKA_STRONGEST_BASIC>
7.103697081400904

> <JCHEM_POLAR_SURFACE_AREA>
332.53

> <JCHEM_REFRACTIVITY>
176.3301

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11810

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Etarfolatide

$$$$