Mrv0541 02231217042D          

 48 49  0  0  1  0            999 V2000
    2.6984    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    3.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    3.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    4.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    2.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9920    1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895    2.7521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3309    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    3.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    5.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0415    5.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174    6.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    7.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4457    6.5550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4699    5.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961    5.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639    5.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2203    4.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9857    4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5680    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7848    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9981    2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    4.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182    4.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    7.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9674    7.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    7.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    5.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    6.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    5.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  2  0  0  0  0
 27 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 22 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03632

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)NC(=N)NCCC[C@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17-,18-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=UHBHXSDKGLPPGO-YHUYVZNPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
66.58600341417295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
675.297638577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41N9O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,8R,11R,15R)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-5.1354182693376265

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
675.6901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8257909479886494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1531533433128307

> <JCHEM_PKA_STRONGEST_BASIC>
7.431929124009731

> <JCHEM_POLAR_SURFACE_AREA>
288.32

> <JCHEM_REFRACTIVITY>
174.51649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argifin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argifin

$$$$