
 DOXACURIUM CHLORIDE

154157  0  0  0  0  0  0  0  0999 V2000
    2.6486    3.2970   -4.0659 C   0  0  0  0  0
    2.5002    3.1557   -2.5756 N   0  0  0  0  0
    0.9600    3.0485   -2.2392 C   0  0  0  0  0
    0.4809    3.7625   -0.9655 C   0  0  0  0  0
    1.5167    3.9750    0.0974 C   0  0  0  0  0
    1.1488    3.9560    1.4445 C   0  0  0  0  0
    2.1032    3.9894    2.4665 C   0  0  0  0  0
    3.4638    4.0022    2.1187 C   0  0  0  0  0
    3.8361    4.0801    0.7526 C   0  0  0  0  0
    2.8595    4.1284   -0.2603 C   0  0  0  0  0
    3.1734    4.2723   -1.7345 C   0  0  0  0  0
    2.7776    5.6922   -2.2774 C   0  0  0  0  0
    3.4552    6.8474   -1.5668 C   0  0  0  0  0
    2.9243    7.3511   -0.3769 C   0  0  0  0  0
    3.6259    8.3069    0.3557 C   0  0  0  0  0
    4.8667    8.8018   -0.0850 C   0  0  0  0  0
    5.3865    8.3326   -1.3069 C   0  0  0  0  0
    4.6728    7.3632   -2.0362 C   0  0  0  0  0
    6.6372    8.7493   -1.6857 O   0  0  0  0  0
    6.9701    8.6488   -3.0641 C   0  0  0  0  0
    5.4831    9.6580    0.7936 O   0  0  0  0  0
    6.4295   10.5788    0.2748 C   0  0  0  0  0
    3.1146    8.6166    1.5908 O   0  0  0  0  0
    2.5967    9.9429    1.6433 C   0  0  0  0  0
    5.1456    3.8960    0.3694 O   0  0  0  0  0
    5.9049    5.0964    0.3765 C   0  0  0  0  0
    4.4249    3.7615    3.0705 O   0  0  0  0  0
    5.1292    4.9311    3.4649 C   0  0  0  0  0
    1.5098    3.9643    3.6993 O   0  0  0  0  0
    2.3069    4.0501    4.8604 C   0  0  0  0  0
    3.1136    1.7588   -2.1351 C   0  0  0  0  0
    4.5707    1.5593   -2.5625 C   0  0  0  0  0
    4.9897    0.1110   -2.3008 C   0  0  0  0  0
    6.3964   -0.0806   -2.5808 O   0  0  0  0  0
    6.7641   -0.1963   -3.8836 C   0  0  0  0  0
    6.0416   -0.0236   -4.8533 O   0  0  0  0  0
    8.2242   -0.5770   -3.9622 C   0  0  0  0  0
    8.7265   -0.5267   -5.3976 C   0  0  0  0  0
   10.1716   -0.9388   -5.5065 C   0  0  0  0  0
   11.0809   -0.2022   -5.8705 O   0  0  0  0  0
   10.3202   -2.2686   -5.2382 O   0  0  0  0  0
   11.6425   -2.8041   -5.4353 C   0  0  0  0  0
   11.8728   -3.0454   -6.9267 C   0  0  0  0  0
   13.2685   -3.5918   -7.2225 C   0  0  0  0  0
   13.6485   -3.4987   -8.7271 N   0  0  0  0  0
   14.9902   -4.2212   -8.9678 C   0  0  0  0  0
   15.6622   -3.9185  -10.3314 C   0  0  0  0  0
   15.0067   -2.8928  -11.2254 C   0  0  0  0  0
   15.2940   -2.8801  -12.5943 C   0  0  0  0  0
   14.5809   -2.0635  -13.4829 C   0  0  0  0  0
   13.5402   -1.2562  -12.9993 C   0  0  0  0  0
   13.2744   -1.2305  -11.6153 C   0  0  0  0  0
   14.0381   -2.0107  -10.7221 C   0  0  0  0  0
   13.7919   -2.0059   -9.2282 C   0  0  0  0  0
   14.9344   -1.2554   -8.4572 C   0  0  0  0  0
   15.0942    0.2050   -8.8105 C   0  0  0  0  0
   15.8462    0.5847   -9.9237 C   0  0  0  0  0
   15.9228    1.9247  -10.3003 C   0  0  0  0  0
   15.2577    2.9261   -9.5691 C   0  0  0  0  0
   14.5303    2.5556   -8.4191 C   0  0  0  0  0
   14.4578    1.1988   -8.0537 C   0  0  0  0  0
   13.8370    3.5278   -7.7465 O   0  0  0  0  0
   13.4037    3.2400   -6.4208 C   0  0  0  0  0
   15.3279    4.1824  -10.1176 O   0  0  0  0  0
   15.2067    5.2962   -9.2431 C   0  0  0  0  0
   16.5841    2.1551  -11.4804 O   0  0  0  0  0
   17.7150    3.0120  -11.3285 C   0  0  0  0  0
   12.1044   -0.6809  -11.1459 O   0  0  0  0  0
   12.2211    0.6963  -10.7899 C   0  0  0  0  0
   12.6653   -0.6829  -13.8866 O   0  0  0  0  0
   12.7705    0.7394  -13.9393 C   0  0  0  0  0
   14.9404   -2.2636  -14.7897 O   0  0  0  0  0
   14.8132   -1.1534  -15.6682 C   0  0  0  0  0
   12.5475   -4.2180   -9.5447 C   0  0  0  0  0
    1.0000    0.0000    0.0000 Cl  0  0  0  0  0
    1.0000    0.0000    0.0000 Cl  0  0  0  0  0
    2.0102    4.1122   -4.4193 H   0  0  0  0  0
    2.3406    2.3630   -4.5461 H   0  0  0  0  0
    3.6891    3.5341   -4.3020 H   0  0  0  0  0
    0.6676    1.9997   -2.2871 H   0  0  0  0  0
    0.4300    3.5150   -3.0800 H   0  0  0  0  0
   -0.3746    3.2041   -0.5658 H   0  0  0  0  0
    0.0752    4.7460   -1.2357 H   0  0  0  0  0
    0.1022    3.8107    1.7119 H   0  0  0  0  0
    4.2468    4.1587   -1.9120 H   0  0  0  0  0
    1.6954    5.8564   -2.2445 H   0  0  0  0  0
    3.0439    5.7701   -3.3386 H   0  0  0  0  0
    1.9927    6.9614    0.0313 H   0  0  0  0  0
    5.0888    6.9419   -2.9462 H   0  0  0  0  0
    7.8941    9.2130   -3.2236 H   0  0  0  0  0
    6.1937    9.0910   -3.6970 H   0  0  0  0  0
    7.1676    7.6095   -3.3449 H   0  0  0  0  0
    6.5457   11.3803    1.0108 H   0  0  0  0  0
    6.0880   11.0397   -0.6580 H   0  0  0  0  0
    7.4083   10.1040    0.1601 H   0  0  0  0  0
    1.5041    9.8876    1.6729 H   0  0  0  0  0
    2.8961   10.5778    0.8017 H   0  0  0  0  0
    2.9416   10.4062    2.5726 H   0  0  0  0  0
    6.8496    4.9042    0.8926 H   0  0  0  0  0
    5.4019    5.9374    0.8593 H   0  0  0  0  0
    6.1481    5.3568   -0.6564 H   0  0  0  0  0
    5.1878    4.9400    4.5574 H   0  0  0  0  0
    4.6566    5.8630    3.1360 H   0  0  0  0  0
    6.1548    4.8719    3.0932 H   0  0  0  0  0
    1.6321    4.0446    5.7227 H   0  0  0  0  0
    2.8453    5.0007    4.8911 H   0  0  0  0  0
    2.9711    3.1886    4.9631 H   0  0  0  0  0
    2.4976    0.9926   -2.6154 H   0  0  0  0  0
    3.0721    1.7218   -1.0519 H   0  0  0  0  0
    5.2429    2.2283   -2.0158 H   0  0  0  0  0
    4.7170    1.7805   -3.6221 H   0  0  0  0  0
    4.3979   -0.5951   -2.8955 H   0  0  0  0  0
    4.8447   -0.1438   -1.2457 H   0  0  0  0  0
    8.3348   -1.5866   -3.5519 H   0  0  0  0  0
    8.8057    0.1179   -3.3461 H   0  0  0  0  0
    8.6326    0.4902   -5.7979 H   0  0  0  0  0
    8.1359   -1.1734   -6.0580 H   0  0  0  0  0
   11.6956   -3.7481   -4.8852 H   0  0  0  0  0
   12.3952   -2.1304   -5.0066 H   0  0  0  0  0
   11.6829   -2.1142   -7.4632 H   0  0  0  0  0
   11.1075   -3.7462   -7.2826 H   0  0  0  0  0
   13.3196   -4.6542   -6.9537 H   0  0  0  0  0
   14.0427   -3.0749   -6.6508 H   0  0  0  0  0
   14.8058   -5.2967   -8.8555 H   0  0  0  0  0
   15.6641   -3.9298   -8.1533 H   0  0  0  0  0
   15.7171   -4.8677  -10.8809 H   0  0  0  0  0
   16.7000   -3.6095  -10.1532 H   0  0  0  0  0
   16.0498   -3.5506  -13.0036 H   0  0  0  0  0
   12.8377   -1.5261   -9.0067 H   0  0  0  0  0
   15.9091   -1.7323   -8.6153 H   0  0  0  0  0
   14.7609   -1.3061   -7.3777 H   0  0  0  0  0
   16.3591   -0.1527  -10.5377 H   0  0  0  0  0
   13.8612    0.8930   -7.1976 H   0  0  0  0  0
   13.0578    4.1764   -5.9729 H   0  0  0  0  0
   14.2255    2.8593   -5.8046 H   0  0  0  0  0
   12.5588    2.5443   -6.4294 H   0  0  0  0  0
   15.6451    6.1615   -9.7501 H   0  0  0  0  0
   15.7601    5.1504   -8.3094 H   0  0  0  0  0
   14.1540    5.5306   -9.0598 H   0  0  0  0  0
   18.5978    2.4627  -11.6710 H   0  0  0  0  0
   17.8984    3.3395  -10.2991 H   0  0  0  0  0
   17.5838    3.8851  -11.9740 H   0  0  0  0  0
   11.3597    1.2310  -11.2001 H   0  0  0  0  0
   13.1363    1.1685  -11.1553 H   0  0  0  0  0
   12.1677    0.7805   -9.7019 H   0  0  0  0  0
   12.7694    1.0404  -14.9913 H   0  0  0  0  0
   13.6841    1.1280  -13.4753 H   0  0  0  0  0
   11.8878    1.1841  -13.4736 H   0  0  0  0  0
   15.4746   -1.3300  -16.5222 H   0  0  0  0  0
   15.1327   -0.2178  -15.1974 H   0  0  0  0  0
   13.7940   -1.0838  -16.0578 H   0  0  0  0  0
   12.9045   -4.4231  -10.5560 H   0  0  0  0  0
   11.6617   -3.5782   -9.5764 H   0  0  0  0  0
   12.3255   -5.1673   -9.0481 H   0  0  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 80  1  0  0  0
  3 81  1  0  0  0
  4  5  1  0  0  0
  4 82  1  0  0  0
  4 83  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 84  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 85  1  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 12 87  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 88  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 89  1  0  0  0
 19 20  1  0  0  0
 20 90  1  0  0  0
 20 91  1  0  0  0
 20 92  1  0  0  0
 21 22  1  0  0  0
 22 93  1  0  0  0
 22 94  1  0  0  0
 22 95  1  0  0  0
 23 24  1  0  0  0
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 24 97  1  0  0  0
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 25 26  1  0  0  0
 26 99  1  0  0  0
 26100  1  0  0  0
 26101  1  0  0  0
 27 28  1  0  0  0
 28102  1  0  0  0
 28103  1  0  0  0
 28104  1  0  0  0
 29 30  1  0  0  0
 30105  1  0  0  0
 30106  1  0  0  0
 30107  1  0  0  0
 31 32  1  0  0  0
 31108  1  0  0  0
 31109  1  0  0  0
 32 33  1  0  0  0
 32110  1  0  0  0
 32111  1  0  0  0
 33 34  1  0  0  0
 33112  1  0  0  0
 33113  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37114  1  0  0  0
 37115  1  0  0  0
 38 39  1  0  0  0
 38116  1  0  0  0
 38117  1  0  0  0
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 39 40  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42118  1  0  0  0
 42119  1  0  0  0
 43 44  1  0  0  0
 43120  1  0  0  0
 43121  1  0  0  0
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 44122  1  0  0  0
 44123  1  0  0  0
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 46 47  1  0  0  0
 46124  1  0  0  0
 46125  1  0  0  0
 47 48  1  0  0  0
 47126  1  0  0  0
 47127  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49128  1  0  0  0
 50 51  2  0  0  0
 50 72  1  0  0  0
 51 52  1  0  0  0
 51 70  1  0  0  0
 52 53  2  0  0  0
 52 68  1  0  0  0
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 55131  1  0  0  0
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 61133  1  0  0  0
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 65139  1  0  0  0
 66 67  1  0  0  0
 67140  1  0  0  0
 67141  1  0  0  0
 67142  1  0  0  0
 68 69  1  0  0  0
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 69144  1  0  0  0
 69145  1  0  0  0
 70 71  1  0  0  0
 71146  1  0  0  0
 71147  1  0  0  0
 71148  1  0  0  0
 72 73  1  0  0  0
 73149  1  0  0  0
 73150  1  0  0  0
 73151  1  0  0  0
 74152  1  0  0  0
 74153  1  0  0  0
 74154  1  0  0  0
M  CHG  4   2   1  45   1  75  -1  76  -1
M  END

>  <Chemical Name>
DOXACURIUM CHLORIDE

>  <PubChem CID>
5284551

>  <Formula>
C56H78Cl2N2O16

>  <Molecular Weight>
1106.138000

>  <IUPAC Name>
1-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]

>  <Isomeric SMILES>
C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]

>  <InChI Std. ID>
InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;

>  <InChI Key>
APADFLLAXHIMFU-LGIHQUBZSA-L

