Mrv1718004131811112D          

 67 72  0  0  0  0            999 V2000
    4.8051    0.8831    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -4.9852    0.7810    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    6.2114    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    0.3917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4912    0.4647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2114    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5375    0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5375    2.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4011   -0.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180   -0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180   -2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5180   -2.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2478    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2478   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2771    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2382   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  6  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
  1 19  1  1  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 51  1  0  0  0  0
 23 32  1  0  0  0  0
 24 31  1  0  0  0  0
 25  2  1  0  0  0  0
 26  1  1  0  0  0  0
  6 27  1  1  0  0  0
  5 28  1  6  0  0  0
 29 40  1  0  0  0  0
 30 39  1  0  0  0  0
 31 36  2  0  0  0  0
 32 35  2  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 42  2  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43  1  1  0  0  0  0
 44  2  1  0  0  0  0
 45 12  1  0  0  0  0
 46 11  1  0  0  0  0
 47 16  1  0  0  0  0
 48 15  1  0  0  0  0
 49 23  1  0  0  0  0
 50 24  1  0  0  0  0
 51 55  1  0  0  0  0
 52 21  1  0  0  0  0
 53 29  1  0  0  0  0
 54 30  1  0  0  0  0
 55 66  1  0  0  0  0
 56 52  1  0  0  0  0
 57 49  1  0  0  0  0
 58 47  1  0  0  0  0
 59 46  1  0  0  0  0
 60 50  1  0  0  0  0
 61 45  1  0  0  0  0
 62 48  1  0  0  0  0
 63 53  1  0  0  0  0
 64 54  1  0  0  0  0
 65 56  1  0  0  0  0
 66 67  1  0  0  0  0
 67 65  1  0  0  0  0
  7  3  2  0  0  0  0
 15 11  1  0  0  0  0
 29 23  2  0  0  0  0
  8  4  2  0  0  0  0
 16 12  1  0  0  0  0
 30 24  2  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
DB00565

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1

> <INCHI_KEY>
YXSLJKQTIDHPOT-LJCJQEJUSA-N

> <FORMULA>
C53H72N2O12

> <MOLECULAR_WEIGHT>
929.16

> <EXACT_MASS>
928.507428607

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
104.19034065727146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
-0.9590320619434906

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.618566918135095

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.01650692680713

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114322707937125

> <JCHEM_POLAR_SURFACE_AREA>
126.44000000000004

> <JCHEM_REFRACTIVITY>
280.6771999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00565

> <SECONDARY_ACCESSION_NUMBERS>
APRD00874

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cisatracurium

> <SYNONYMS>
(1r,2r,1'r,2'r)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]; Cisatracurium cation; Cisatracurium ion

> <PRODUCTS>
Aj-cisatracurium; Cisatracurium; Cisatracurium Besylate; Cisatracurium Besylate Injection; Cisatracurium Besylate Injection (preservative-free); Cisatracurium Besylate Injection Multi-dose; Cisatracurium Besylate Injection Single Dose; Cisatracurium Omega Multidose; Cisatracurium Omega Single Dose; Cisatracurium besylate; Nimbex; Nimbex 10mg/ml

> <INTERNATIONAL_BRANDS>
Nimbex; Nimbex Preservative Free; Nimbium

> <SALTS>
Cisatracurium besylate

$$$$