Mrv1902 04081905392D          

 48 51  0  0  0  0            999 V2000
    3.1157    4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    4.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    5.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    3.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    2.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    2.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -0.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9978   -0.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0691   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -3.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9243   -3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -1.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -3.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -3.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -4.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7004   -5.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -5.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -4.3274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5578   -4.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -4.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -2.8408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4619   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -2.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 47  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04350

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CNC=N2)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>
FOZYKTUSOWWQGR-KNPYFFGGSA-N

> <FORMULA>
C29H42N10O9

> <MOLECULAR_WEIGHT>
674.7054

> <EXACT_MASS>
674.313622992

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.00927263374851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-[(1H-imidazol-4-yl)methyl]-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>
-1.70

> <JCHEM_LOGP>
-5.862153772292043

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.447076788946688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6254834245422787

> <JCHEM_PKA_STRONGEST_BASIC>
8.674134836385932

> <JCHEM_POLAR_SURFACE_AREA>
279.11

> <JCHEM_REFRACTIVITY>
173.09390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seocalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04350

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argadin

$$$$