Mrv1909 12221902512D          

 48 49  0  0  0  0            999 V2000
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   -3.5828   -5.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -3.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    0.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492   -0.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2928   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9363    2.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    3.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.5937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1972    3.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    2.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8188    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    4.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    4.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    4.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    2.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8407    5.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    5.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    5.0619    0.0000 C   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  1  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 37  1  6  0  0  0
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 32 43  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
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 45 46  1  0  0  0  0
 47 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>
UHBHXSDKGLPPGO-HTDHLNIYSA-N

> <FORMULA>
C29H41N9O10

> <MOLECULAR_WEIGHT>
675.7

> <EXACT_MASS>
675.297638556

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003360355055069

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25265309095386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8S,11S,15S)-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>
-5.073610596147748

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5258750353581014

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8531753105545516

> <JCHEM_PKA_STRONGEST_BASIC>
9.413294376174495

> <JCHEM_POLAR_SURFACE_AREA>
288.32

> <JCHEM_REFRACTIVITY>
174.5165

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03632

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argifin

$$$$