Mrv1909 01032021062D          

 48 51  0  0  0  0            999 V2000
   -5.5865   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    0.3400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3618    0.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    1.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946   -0.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -0.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    0.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -0.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.7598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 37  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 36  1  0  0  0  0
 36 47  1  0  0  0  0
 36 44  2  0  0  0  0
 37 45  1  0  0  0  0
 38 45  1  0  0  0  0
 38 43  1  0  0  0  0
 38 39  2  0  0  0  0
 40 45  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02432

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C=CC(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=C1)C(F)(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1

> <INCHI_KEY>
RLLAUERCSKPFGD-VMPREFPWSA-N

> <FORMULA>
C35H36FN3O9

> <MOLECULAR_WEIGHT>
661.6734

> <EXACT_MASS>
661.24355797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.996270099288957

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90043449548224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid

> <JCHEM_LOGP>
3.541087074333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.873694882549478

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2472737351647343

> <JCHEM_PKA_STRONGEST_BASIC>
-1.93620843595881

> <JCHEM_POLAR_SURFACE_AREA>
179.40999999999997

> <JCHEM_REFRACTIVITY>
169.79380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02432

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU90395

$$$$