Mrv1718001271820112D          

 61 65  0  0  0  0            999 V2000
   -9.2770    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9915    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9915    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5626    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8481    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481    2.8874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5626    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7061    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2978    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2978   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5612    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1323    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7255   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0110    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627    0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7061    0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9916   -0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    0.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 16  2  0  0  0  0
  3  2  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10  5  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 29  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 39  2  0  0  0  0
 33 32  1  0  0  0  0
 33 30  1  0  0  0  0
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 39 38  1  0  0  0  0
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 40 14  1  0  0  0  0
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 42 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 41  1  0  0  0  0
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 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
 50 47  1  0  0  0  0
 50 52  1  0  0  0  0
 51 45  1  0  0  0  0
 52 53  2  0  0  0  0
 11 12  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 54 61  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002638

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.COC1=CC(NC(=O)CCN2CCC(CC2)OC(=O)NC2=C(C=CC=C2)C2=CC=CC=C2)=C(Cl)C=C1CNC[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C40H42ClN5O7.C4H6O4/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25;5-3(6)1-2-4(7)8/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49);1-2H2,(H,5,6)(H,7,8)/t35-;/m0./s1

> <INCHI_KEY>
BDWHLFQPZLPCIZ-XLQCLRHOSA-N

> <FORMULA>
C44H48ClN5O11

> <MOLECULAR_WEIGHT>
858.34

> <EXACT_MASS>
857.3038851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.38639917303018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[2-chloro-4-({[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino}methyl)-5-methoxyphenyl]carbamoyl}ethyl)piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate; butanedioic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.370892095061599

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.254271438199883

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492162347011496

> <JCHEM_PKA_STRONGEST_BASIC>
9.021047712132194

> <JCHEM_POLAR_SURFACE_AREA>
161.49

> <JCHEM_REFRACTIVITY>
208.48639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[2-chloro-4-({[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino}methyl)-5-methoxyphenyl]carbamoyl}ethyl)piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate; succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002638

> <NAME>
Batefenterol succinate

> <DRUG_DRUGBANK_ID>
DB12526

> <DRUG_NAME>
Batefenterol

> <CAS_NUMBER>
945905-37-3

> <UNII>
552KVF22JT

$$$$