Mrv0541 08221314122D          

 39 43  0  0  0  0            999 V2000
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    3.0970   -2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9646   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1576   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    1.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000793

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=NC2=C(N1)C1=CC=CC=C1N(CC2)C(=O)C1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H

> <INCHI_KEY>
BTYHAFSDANBVMJ-UHFFFAOYSA-N

> <FORMULA>
C32H27ClN4O2

> <MOLECULAR_WEIGHT>
535.035

> <EXACT_MASS>
534.182253835

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.26826380928259813

> <JCHEM_AVERAGE_POLARIZABILITY>
56.10087393859755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2(6),4,10,12-pentaene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.309839979333335

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.343007222309385

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.258330619247113

> <JCHEM_PKA_STRONGEST_BASIC>
6.564218888403206

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
150.5181

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000793

> <NAME>
Conivaptan hydrochloride

> <DRUG_DRUGBANK_ID>
DB00872

> <DRUG_NAME>
Conivaptan

> <CAS_NUMBER>
168626-94-6

> <UNII>
75L57R6X36

$$$$