
 SMR000102200

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.3848    1.5220    1.7503 C   0  0  0  0  0
    3.6188    0.9177    1.1366 C   0  0  0  0  0
    3.6329   -0.4016    0.6162 C   0  0  0  0  0
    4.8396   -0.9475    0.1002 C   0  0  0  0  0
    5.9818   -0.1283    0.0714 C   0  0  0  0  0
    5.9532    1.1816    0.5442 C   0  0  0  0  0
    4.7817    1.6977    1.0787 C   0  0  0  0  0
    4.8866   -2.3036   -0.3093 N   0  0  0  0  0
    5.0985   -3.1871    0.8621 C   0  0  0  0  0
    5.0596   -4.6696    0.4340 C   0  0  0  0  0
    6.0129   -5.0396   -0.6421 N   0  0  0  0  0
    5.7488   -4.1320   -1.7910 C   0  0  0  0  0
    5.7696   -2.6178   -1.4555 C   0  0  0  0  0
    7.4237   -4.9433   -0.2132 C   0  0  0  0  0
    7.8005   -5.8673    0.9305 C   0  0  0  0  0
    8.7156   -5.4362    1.9038 C   0  0  0  0  0
    9.0940   -6.2638    2.9682 C   0  0  0  0  0
    8.5043   -7.5248    3.0741 C   0  0  0  0  0
    7.5984   -7.9845    2.1032 C   0  0  0  0  0
    7.2779   -7.1671    1.0191 C   0  0  0  0  0
    7.0910   -9.2408    2.3324 O   0  0  0  0  0
    6.0833   -9.6902    1.4310 C   0  0  0  0  0
    8.7620   -8.3477    4.1430 O   0  0  0  0  0
   10.0004   -5.6942    3.8193 O   0  0  0  0  0
   10.8347   -6.5899    4.5435 C   0  0  0  0  0
    2.3760   -1.2418    0.6389 C   0  0  0  0  0
    2.0072    0.8827    2.5562 H   0  0  0  0  0
    1.6085    1.6605    0.9911 H   0  0  0  0  0
    2.5942    2.5039    2.1909 H   0  0  0  0  0
    6.9336   -0.5025   -0.2902 H   0  0  0  0  0
    6.8530    1.7887    0.5126 H   0  0  0  0  0
    4.7830    2.7165    1.4600 H   0  0  0  0  0
    4.3134   -3.0403    1.6098 H   0  0  0  0  0
    6.0546   -2.9598    1.3477 H   0  0  0  0  0
    5.1943   -5.3042    1.3149 H   0  0  0  0  0
    4.0476   -4.9021    0.0721 H   0  0  0  0  0
    6.4639   -4.3368   -2.5968 H   0  0  0  0  0
    4.7627   -4.3868   -2.2000 H   0  0  0  0  0
    6.8080   -2.3338   -1.2572 H   0  0  0  0  0
    5.4331   -2.0597   -2.3375 H   0  0  0  0  0
    7.6848   -3.9154    0.0639 H   0  0  0  0  0
    8.0731   -5.2138   -1.0572 H   0  0  0  0  0
    9.1540   -4.4417    1.8399 H   0  0  0  0  0
    6.5950   -7.4963    0.2427 H   0  0  0  0  0
    5.7404  -10.6694    1.7756 H   0  0  0  0  0
    6.4888   -9.8149    0.4217 H   0  0  0  0  0
    5.2200   -9.0163    1.4326 H   0  0  0  0  0
    8.1959   -9.1319    3.9988 H   0  0  0  0  0
   11.7092   -6.0252    4.8831 H   0  0  0  0  0
   11.2027   -7.4105    3.9168 H   0  0  0  0  0
   10.3219   -6.9609    5.4354 H   0  0  0  0  0
    1.4713   -0.6298    0.6350 H   0  0  0  0  0
    2.3569   -1.8705    1.5342 H   0  0  0  0  0
    2.3092   -1.8762   -0.2512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
SMR000102200

>  <PubChem CID>
1377033

>  <Formula>
C21H28N2O3

>  <Molecular Weight>
356.466000

>  <IUPAC Name>
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)CC3=CC(=C(C(=C3)OC)O)OC)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)CC3=CC(=C(C(=C3)OC)O)OC)C

>  <InChI Std. ID>
InChI=1S/C21H28N2O3/c1-15-6-5-7-18(16(15)2)23-10-8-22(9-11-23)14-17-12-19(25-3)21(24)20(13-17)26-4/h5-7,12-13,24H,8-11,14H2,1-4H3

>  <InChI Key>
FMKSCNHGTVSCMD-UHFFFAOYSA-N

