1199
  Mrv0541 02231215192D          

 47 53  0  0  1  0            999 V2000
    4.5910    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0092   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.3815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    1.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5210    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8491   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3979   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9409   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  1  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 34  1  0  0  0  0
  6 41  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  1  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
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 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
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 18 23  1  0  0  0  0
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 20 21  2  0  0  0  0
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 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  6  0  0  0
 25 29  1  0  0  0  0
 25 35  2  0  0  0  0
 26 33  1  0  0  0  0
 27 30  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 29 37  2  0  0  0  0
 31 39  2  0  0  0  0
 31 40  1  0  0  0  0
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 33 42  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
T3D3097

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1

> <INCHI_KEY>
JFJZZMVDLULRGK-URLMMPGGSA-O

> <FORMULA>
C37H41N2O6

> <MOLECULAR_WEIGHT>
609.7312

> <EXACT_MASS>
609.296462054

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
66.41365613890815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-15-ium

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.144135107944982

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.15982929107306

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.448849868538365

> <JCHEM_PKA_STRONGEST_BASIC>
8.118844605490901

> <JCHEM_POLAR_SURFACE_AREA>
80.62

> <JCHEM_REFRACTIVITY>
187.06359999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tubocurarine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3097

> <NAME>
Tubocurarine

> <CAS>
6989-98-6

> <SYNONYMS>
(+)-tubocurarine; 7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium; D-Tubocurarine; D-Tubocurarine Chloride; Isoquinoline Alkaloid; Tubarine; Tubocurarin; Tubocurarine Chloride; Tubocurarinum

> <TYPES>
Organic Compound; Amine; Ether; Drug; Plant Toxin; Metabolite; Muscle Relaxant, Skeletal; Natural Compound; Neuromuscular Nondepolarizing Agent; Nicotinic Antagonist

$$$$