Mrv1909 12091921112D          

 35 35  0  0  0  0            999 V2000
    3.5710   -5.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -4.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -4.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -3.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -3.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4275    1.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    3.9616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    4.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    5.5291    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -3.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    0.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    1.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    4.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
 31  6  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 10  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 33  1  1  0  0  0
 20 19  1  0  0  0  0
 34 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 35 24  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02784

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCC(=O)N([H])[C@@]([H])(CO)C(=O)N([H])CCC1=CC=C(C=C1)N([H])C(=O)C(O)=O)C(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1

> <INCHI_KEY>
IYAWTDCWUJJPHZ-ZDUSSCGKSA-N

> <FORMULA>
C18H23BrN4O7

> <MOLECULAR_WEIGHT>
487.302

> <EXACT_MASS>
486.075011757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10128260569115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-{2-[(2S)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-1.3250338223333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.966539352393404

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7920645581452774

> <JCHEM_PKA_STRONGEST_BASIC>
-2.361222900868445

> <JCHEM_POLAR_SURFACE_AREA>
173.92999999999998

> <JCHEM_REFRACTIVITY>
109.46879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02784

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide

> <SYNONYMS>
2-[4-[2-[[(2S)-2-[3-[(2-bromoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]ethyl]anilino]-2-oxoacetic acid; N-(Bromoacetyl)-β-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide

$$$$