Mrv1718012061720202D          

 41 45  0  0  0  0            999 V2000
   -2.7081    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    0.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4922    2.1093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9110    2.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6145    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    1.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    3.7512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.2566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -0.0594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -0.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -3.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
  9  5  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  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 18  1  0  0  0  0
  9 11  1  6  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 24 26  2  0  0  0  0
  2  3  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  1  0  0  0  0
  1 28  1  0  0  0  0
  3  6  2  0  0  0  0
  7 29  1  0  0  0  0
 13 14  2  0  0  0  0
 29 30  1  0  0  0  0
  1  2  2  0  0  0  0
 29 31  2  0  0  0  0
 14 15  1  0  0  0  0
 29 32  2  0  0  0  0
  5  4  2  0  0  0  0
 30 33  2  0  0  0  0
 15 16  2  0  0  0  0
 33 34  1  0  0  0  0
 16 11  1  0  0  0  0
 34 35  2  0  0  0  0
  6  7  1  0  0  0  0
 35 36  1  0  0  0  0
  8 17  1  6  0  0  0
 36 37  2  0  0  0  0
 37 30  1  0  0  0  0
  7  8  1  0  0  0  0
 36 38  1  0  0  0  0
 17 18  1  0  0  0  0
 38 39  1  0  0  0  0
  8  9  1  0  0  0  0
 35 40  1  0  0  0  0
 17 19  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13929

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(C2=CC(Cl)=CC=C12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1

> <INCHI_KEY>
CEBYCSRFKCEUSW-NAYZPBBASA-N

> <FORMULA>
C28H27Cl2N3O7S

> <MOLECULAR_WEIGHT>
620.5

> <EXACT_MASS>
619.0946768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
59.59178443464195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.8268921346666662

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.010632807595172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.721837622287339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7752169027150786

> <JCHEM_POLAR_SURFACE_AREA>
139.46999999999997

> <JCHEM_REFRACTIVITY>
152.18179999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
relcovaptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13929

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Relcovaptan

> <SYNONYMS>
Relcovaptan

$$$$