Mrv1909 12271913372D          

 41 44  0  0  0  0            999 V2000
    0.0552   -0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    2.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    2.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0310    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.9357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5308    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -4.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4 38  1  0  0  0  0
  5 37  2  0  0  0  0
  6 38  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10  8  1  1  0  0  0
  8 18  1  0  0  0  0
 17  9  1  6  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 34  1  0  0  0  0
 30 33  2  0  0  0  0
 30 37  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03268

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC(C=O)=C(C=C1)C(O)=O)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1

> <INCHI_KEY>
WKTQBTSOHBKBRW-VMPREFPWSA-N

> <FORMULA>
C32H33N3O6

> <MOLECULAR_WEIGHT>
555.6209

> <EXACT_MASS>
555.236935803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985904837281546

> <JCHEM_AVERAGE_POLARIZABILITY>
60.237538446973076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.235694085333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.052181246970349

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.152691559406091

> <JCHEM_PKA_STRONGEST_BASIC>
-1.936178754377365

> <JCHEM_POLAR_SURFACE_AREA>
132.87999999999997

> <JCHEM_REFRACTIVITY>
154.45549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03268

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU82197

> <SYNONYMS>
4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-formyl-benzoic acid

$$$$