24244
  Mrv0541 02231214402D          

 52 56  0  0  1  0            999 V2000
    9.1370    3.7174    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    9.1370    5.7939    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.4756    6.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    6.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    8.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    7.3406    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3259    1.9379    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6910    6.9282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9594    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4054    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    6.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    6.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 41  1  0  0  0  0
  4 34  1  0  0  0  0
  4 42  1  0  0  0  0
  5 33  1  0  0  0  0
  5 47  1  0  0  0  0
  6 35  1  0  0  0  0
  6 48  1  0  0  0  0
  7 36  1  0  0  0  0
  7 49  1  0  0  0  0
  8 46  1  0  0  0  0
  8 50  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 51  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 52  1  6  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  2  0  0  0  0
 18 28  1  0  0  0  0
 19 30  2  0  0  0  0
 20 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 37  2  0  0  0  0
 28 38  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 39  2  0  0  0  0
 31 40  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 37 42  1  0  0  0  0
 38 45  2  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 46  2  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  4   1  -1   2  -1   9   1  10   1
M  END
> <DATABASE_ID>
DB00416

> <DATABASE_NAME>
drugbank

> <SMILES>
[I-].[I-].[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1

> <INCHI_KEY>
DIGFQJFCDPKEPF-OIUSMDOTSA-L

> <FORMULA>
C40H48I2N2O6

> <MOLECULAR_WEIGHT>
906.6279

> <EXACT_MASS>
906.160174118

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999989551827924

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07654262390781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium diiodide

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-1.8464105982768224

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.52115198179965

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994155045322367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.406440049152861

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
211.94179999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00416

> <SECONDARY_ACCESSION_NUMBERS>
APRD01318

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Metocurine iodide

> <SYNONYMS>
Dimethyl tubocurarine iodide; Dimethylchondrocurarine iodide; Dimethyltubocurarinium iodide; Metocurine iodide; Metocurini iodidum; Metubine iodide

> <PRODUCTS>
Metubine Iodide Inj 2mg/ml

$$$$