Mrv1572004221605502D          

 45 49  0  0  1  0            999 V2000
    5.2654   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    3.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    3.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -2.3362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0654   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8928   -0.1453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -1.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -3.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    1.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -2.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    3.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    1.8470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -3.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21  8  2  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 25  9  2  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  2  0  0  0  0
 24 28  1  6  0  0  0
 30 21  1  1  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 28  1  0  0  0  0
 33 17  1  0  0  0  0
 33 24  1  0  0  0  0
 30 33  1  6  0  0  0
 34 23  1  0  0  0  0
 34 29  1  0  0  0  0
 19 35  1  1  0  0  0
 36 28  2  0  0  0  0
 37 29  2  0  0  0  0
 40  3  1  0  0  0  0
 40 20  1  0  0  0  0
 41  4  1  0  0  0  0
 41 25  1  0  0  0  0
 42  5  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 43 34  1  0  0  0  0
 43 38  2  0  0  0  0
 43 39  2  0  0  0  0
 19 44  1  6  0  0  0
 24 45  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12643

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN([C@@]([H])(C1)C(=O)N(C)C)[C@@]1(C(=O)N(C2=C1C=C(Cl)C=C2)S(=O)(=O)C1=C(OC)C=C(OC)C=C1)C1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

> <INCHI_KEY>
NJXZWIIMWNEOGJ-WEWKHQNJSA-N

> <FORMULA>
C30H32ClN3O8S

> <MOLECULAR_WEIGHT>
630.11

> <EXACT_MASS>
629.1598639

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.83882068315705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxybenzenesulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.685392773

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81365596817777

> <JCHEM_PKA_STRONGEST_BASIC>
3.457231620420182

> <JCHEM_POLAR_SURFACE_AREA>
125.92

> <JCHEM_REFRACTIVITY>
159.4621

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelivaptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12643

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nelivaptan

> <SYNONYMS>
Nelivaptan

$$$$