Mrv1909 11231916092D          

 42 44  0  0  0  0            999 V2000
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 41 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 20 15  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
 21 22  1  0  0  0  0
 36 21  1  1  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  2  0  0  0  0
 33 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  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
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03081

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C)C(C)=C(C(C)=C1)S(=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1

> <INCHI_KEY>
ZOXOKTJHZSUHRJ-XZOQPEGZSA-N

> <FORMULA>
C29H39N5O7S

> <MOLECULAR_WEIGHT>
601.714

> <EXACT_MASS>
601.257019317

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38448839875711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanoic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.4764433338183094

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.752586006407387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4166348225933

> <JCHEM_PKA_STRONGEST_BASIC>
11.468469790538347

> <JCHEM_POLAR_SURFACE_AREA>
191.97999999999996

> <JCHEM_REFRACTIVITY>
168.65980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03081

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine

$$$$