Mrv0541 02231217372D          

 48 51  0  0  1  0            999 V2000
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    5.2296   -5.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9931   -5.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675   -3.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9995   -1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -1.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0523   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.9096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2953   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    0.6015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9716    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5651    1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2741    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0066    0.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8601    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04350

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N\C(N)=N\CCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CN=CN2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=FOZYKTUSOWWQGR-KNPYFFGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8620962182388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
674.313622992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42N10O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(E)-[amino(acetamido)methylidene]amino]propyl}-18-hydroxy-16-(1H-imidazol-5-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl]butanoic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-5.783659042398446

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
674.7054

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455935087788186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7009792342804797

> <JCHEM_PKA_STRONGEST_BASIC>
6.854752950824013

> <JCHEM_POLAR_SURFACE_AREA>
281.61

> <JCHEM_REFRACTIVITY>
163.36680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argadin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argadin

$$$$