EG3
  Mrv0541 02241213362D          

 34 35  0  0  0  0            999 V2000
   -7.1302    1.2252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8446    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177    1.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3014   -1.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 20 21  1  0  0  0  0
 21 22  1  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  6  0  0  0
 25 27  1  0  0  0  0
 25 34  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07710

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1

> <INCHI_KEY>
QNZDHHNWUXIYOH-FQEVSTJZSA-N

> <FORMULA>
C22H30N4O6S

> <MOLECULAR_WEIGHT>
478.562

> <EXACT_MASS>
478.188605402

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9088241112068911

> <JCHEM_AVERAGE_POLARIZABILITY>
51.856619122302966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.19973005644840097

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.40765101787477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95534693507706

> <JCHEM_PKA_STRONGEST_BASIC>
8.004498577441186

> <JCHEM_POLAR_SURFACE_AREA>
162.84

> <JCHEM_REFRACTIVITY>
124.1442

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE

$$$$