
  Mrv0541 02241203552D          

 50 52  0  0  1  0            999 V2000
   14.0437  -12.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0437  -13.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292  -12.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292  -14.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147  -12.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147  -13.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4726  -12.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4726  -13.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7581  -12.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7581  -14.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1871  -12.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1871  -11.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9016  -11.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9016  -10.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161  -11.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161  -10.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3305  -11.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3305  -10.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0450  -10.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595  -10.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0450   -9.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -8.8067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7595   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -9.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740  -10.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1885   -8.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -7.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1884   -6.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -6.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9030   -6.7442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6174   -6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9030   -7.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1885   -7.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6174   -7.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3319   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0464   -6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   -6.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0464   -5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   -7.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4753   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0464   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3319   -7.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0464   -8.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4753   -8.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1898   -9.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1898  -10.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9043   -8.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292  -11.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9003  -14.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  2  0  0  0  0
  7 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 29 31  1  0  0  0  0
 40 41  1  1  0  0  0
 42 40  1  0  0  0  0
 43 42  2  0  0  0  0
 44 42  1  0  0  0  0
 45 41  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
 38 40  1  0  0  0  0
 49  3  2  0  0  0  0
 50  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003550

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
RXWVHRYZTWZATH-XSLAGTTESA-N

> <FORMULA>
C29H37N9O12

> <MOLECULAR_WEIGHT>
703.6572

> <EXACT_MASS>
703.256167693

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19845122501908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-6.1223625083750575

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.1824758647030786

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0650843212739742

> <JCHEM_PKA_STRONGEST_BASIC>
3.5846826310688993

> <JCHEM_POLAR_SURFACE_AREA>
340.06999999999994

> <JCHEM_REFRACTIVITY>
177.56220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
