
 MLS000664008

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0716    3.0457   -1.3015 C   0  0  0  0  0
    2.3894    2.9716   -2.0261 C   0  0  0  0  0
    3.4968    2.2556   -1.5206 C   0  0  0  0  0
    4.6876    2.2697   -2.2580 C   0  0  0  0  0
    4.7911    2.9619   -3.4695 C   0  0  0  0  0
    3.7056    3.6764   -3.9761 C   0  0  0  0  0
    2.5099    3.6729   -3.2462 C   0  0  0  0  0
    3.8191    4.4138   -5.2874 C   0  0  0  0  0
    3.3949    3.3436   -6.7000 S   0  0  0  0  0
    3.6881    4.5035   -8.0206 C   0  0  0  0  0
    4.9422    4.5699   -8.6353 C   0  0  0  0  0
    5.1673    5.4713   -9.6784 C   0  0  0  0  0
    4.1388    6.3054  -10.1145 C   0  0  0  0  0
    2.8840    6.2371   -9.5103 C   0  0  0  0  0
    2.6580    5.3362   -8.4672 C   0  0  0  0  0
    3.3679    1.5412   -0.2972 N   0  0  0  0  0
    4.3123    0.7118    0.2888 C   0  0  0  0  0
    5.4291    0.4635   -0.1542 O   0  0  0  0  0
    3.9173    0.0240    1.5605 C   0  0  0  0  0
    2.9177    0.4890    2.4245 C   0  0  0  0  0
    2.6292   -0.2106    3.6058 C   0  0  0  0  0
    3.3347   -1.3756    3.9464 C   0  0  0  0  0
    4.3427   -1.8267    3.0869 C   0  0  0  0  0
    4.6281   -1.1351    1.9090 C   0  0  0  0  0
    3.0520   -2.1216    5.2357 C   0  0  0  0  0
    1.6527   -2.5545    5.3841 N   0  0  0  0  0
    1.2319   -3.5327    4.3542 C   0  0  0  0  0
    1.8321   -4.9371    4.5327 C   0  0  0  0  0
    1.5425   -5.4652    5.8326 O   0  0  0  0  0
    2.0226   -4.5889    6.8582 C   0  0  0  0  0
    1.4323   -3.1734    6.7132 C   0  0  0  0  0
    0.7169    2.0461   -1.0325 H   0  0  0  0  0
    0.2938    3.4981   -1.9264 H   0  0  0  0  0
    1.1749    3.6566   -0.3991 H   0  0  0  0  0
    5.5754    1.7445   -1.9224 H   0  0  0  0  0
    5.7335    2.9289   -4.0128 H   0  0  0  0  0
    1.6536    4.2205   -3.6380 H   0  0  0  0  0
    4.8417    4.7905   -5.4085 H   0  0  0  0  0
    3.1579    5.2878   -5.2795 H   0  0  0  0  0
    5.7502    3.9176   -8.3129 H   0  0  0  0  0
    6.1434    5.5175  -10.1549 H   0  0  0  0  0
    4.3127    7.0031  -10.9299 H   0  0  0  0  0
    2.0787    6.8803   -9.8562 H   0  0  0  0  0
    1.6715    5.2849   -8.0130 H   0  0  0  0  0
    2.4604    1.5837    0.1400 H   0  0  0  0  0
    2.3701    1.4039    2.2248 H   0  0  0  0  0
    1.8498    0.1575    4.2720 H   0  0  0  0  0
    4.9210   -2.7163    3.3268 H   0  0  0  0  0
    5.4213   -1.5041    1.2601 H   0  0  0  0  0
    3.3066   -1.4328    6.0527 H   0  0  0  0  0
    3.7447   -2.9664    5.3287 H   0  0  0  0  0
    1.4348   -3.1632    3.3435 H   0  0  0  0  0
    0.1392   -3.6179    4.4228 H   0  0  0  0  0
    1.3920   -5.6191    3.7979 H   0  0  0  0  0
    2.9162   -4.9402    4.3741 H   0  0  0  0  0
    1.7212   -5.0154    7.8205 H   0  0  0  0  0
    3.1181   -4.5777    6.8366 H   0  0  0  0  0
    0.3473   -3.2365    6.8670 H   0  0  0  0  0
    1.8145   -2.5237    7.5095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
MLS000664008

>  <PubChem CID>
1321677

>  <Formula>
C26H28N2O2S

>  <Molecular Weight>
432.582000

>  <IUPAC Name>
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(morpholin-4-ylmethyl)benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CSC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)CN4CCOCC4

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CSC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)CN4CCOCC4

>  <InChI Std. ID>
InChI=1S/C26H28N2O2S/c1-20-17-22(19-31-24-5-3-2-4-6-24)9-12-25(20)27-26(29)23-10-7-21(8-11-23)18-28-13-15-30-16-14-28/h2-12,17H,13-16,18-19H2,1H3,(H,27,29)

>  <InChI Key>
FBTMLLNWEFZLSO-UHFFFAOYSA-N

