
 physostigmine

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.5101   -0.5509   -0.2444 C   0  0  0  0  0
    3.0244   -0.3383   -0.2412 C   0  0  0  0  0
    3.6905   -0.9228    1.0090 C   0  0  0  0  0
    4.9876   -1.5124    0.4838 C   0  0  0  0  0
    4.5665   -2.0848   -0.7942 N   0  0  0  0  0
    3.7402   -1.0492   -1.4479 C   0  0  0  0  0
    4.3670    0.0007   -2.2880 N   0  0  0  0  0
    4.0951    1.2290   -1.6639 C   0  0  0  0  0
    3.3791    1.1020   -0.4743 C   0  0  0  0  0
    3.0503    2.2053    0.3045 C   0  0  0  0  0
    3.4399    3.4635   -0.1497 C   0  0  0  0  0
    4.1754    3.6095   -1.3322 C   0  0  0  0  0
    4.5019    2.4849   -2.0958 C   0  0  0  0  0
    3.2048    4.6387    0.5887 O   0  0  0  0  0
    1.9538    4.8487    1.1506 C   0  0  0  0  0
    0.9760    4.1208    1.0450 O   0  0  0  0  0
    1.9724    6.0162    1.8634 N   0  0  0  0  0
    0.8422    6.4476    2.6381 C   0  0  0  0  0
    4.0773   -0.0439   -3.7148 C   0  0  0  0  0
    5.7027   -2.4920   -1.6050 C   0  0  0  0  0
    1.0530   -0.1526   -1.1580 H   0  0  0  0  0
    1.0359   -0.0488    0.6065 H   0  0  0  0  0
    1.2600   -1.6160   -0.1862 H   0  0  0  0  0
    3.8700   -0.1885    1.8007 H   0  0  0  0  0
    3.0766   -1.7270    1.4354 H   0  0  0  0  0
    5.7467   -0.7293    0.3609 H   0  0  0  0  0
    5.3793   -2.2751    1.1641 H   0  0  0  0  0
    2.9931   -1.5829   -2.0515 H   0  0  0  0  0
    2.5009    2.0828    1.2312 H   0  0  0  0  0
    4.5004    4.5941   -1.6544 H   0  0  0  0  0
    5.0903    2.5989   -2.9997 H   0  0  0  0  0
    2.8609    6.4912    1.9350 H   0  0  0  0  0
   -0.0584    6.4305    2.0182 H   0  0  0  0  0
    1.0299    7.4610    2.9991 H   0  0  0  0  0
    0.7116    5.7677    3.4838 H   0  0  0  0  0
    4.2729   -1.0475   -4.1070 H   0  0  0  0  0
    4.7175    0.6459   -4.2751 H   0  0  0  0  0
    3.0279    0.2000   -3.9186 H   0  0  0  0  0
    6.4041   -1.6734   -1.8021 H   0  0  0  0  0
    5.3657   -2.8996   -2.5641 H   0  0  0  0  0
    6.2573   -3.2917   -1.1008 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
physostigmine

>  <PubChem CID>
5983

>  <Formula>
C15H21N3O2

>  <Molecular Weight>
275.352000

>  <IUPAC Name>
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

>  <Isomeric SMILES>
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

>  <InChI Std. ID>
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

>  <InChI Key>
PIJVFDBKTWXHHD-HIFRSBDPSA-N

