
 PROPYLBENZILYLCHOLINE MUSTARD

 52 53  0  0  0  0  0  0  0  0999 V2000
    9.1040   -5.1866   -2.4124 C   0  0  0  0  0
    7.7642   -5.5003   -1.7648 C   0  0  0  0  0
    7.0311   -4.2608   -1.2243 C   0  0  0  0  0
    6.7730   -3.1593   -2.1805 N   0  0  0  0  0
    6.0194   -3.6366   -3.3630 C   0  0  0  0  0
    5.8293   -2.5882   -4.4795 C   0  0  0  0  0
    5.3511   -3.2095   -5.6853 O   0  0  0  0  0
    6.3078   -3.8053   -6.4684 C   0  0  0  0  0
    7.5054   -3.7782   -6.2158 O   0  0  0  0  0
    5.6374   -4.5813   -7.6571 C   0  0  0  0  0
    6.3472   -4.4276   -9.0175 C   0  0  0  0  0
    7.4263   -3.5560   -9.2406 C   0  0  0  0  0
    8.0248   -3.4574  -10.5021 C   0  0  0  0  0
    7.5500   -4.2156  -11.5684 C   0  0  0  0  0
    6.4687   -5.0685  -11.3803 C   0  0  0  0  0
    5.8704   -5.1674  -10.1226 C   0  0  0  0  0
    5.5175   -6.0454   -7.1904 C   0  0  0  0  0
    4.3457   -6.5090   -6.5644 C   0  0  0  0  0
    4.2578   -7.8160   -6.0820 C   0  0  0  0  0
    5.3403   -8.6818   -6.2117 C   0  0  0  0  0
    6.5146   -8.2398   -6.8154 C   0  0  0  0  0
    6.6077   -6.9303   -7.2917 C   0  0  0  0  0
    4.3100   -4.0712   -7.9016 O   0  0  0  0  0
    6.0640   -2.0446   -1.5042 C   0  0  0  0  0
    6.9272   -1.2754   -0.4952 C   0  0  0  0  0
    6.0067    0.0950    0.1858 Cl  0  0  0  0  0
    8.9859   -4.5631   -3.3034 H   0  0  0  0  0
    9.5963   -6.1154   -2.7190 H   0  0  0  0  0
    9.7665   -4.6685   -1.7122 H   0  0  0  0  0
    7.9390   -6.1838   -0.9242 H   0  0  0  0  0
    7.1309   -6.0514   -2.4687 H   0  0  0  0  0
    7.6492   -3.8793   -0.4035 H   0  0  0  0  0
    6.0860   -4.5955   -0.7768 H   0  0  0  0  0
    5.0381   -4.0312   -3.0678 H   0  0  0  0  0
    6.5489   -4.4789   -3.8179 H   0  0  0  0  0
    6.7504   -2.0287   -4.6771 H   0  0  0  0  0
    5.0619   -1.8615   -4.1935 H   0  0  0  0  0
    7.8402   -2.9393   -8.4464 H   0  0  0  0  0
    8.8687   -2.7874  -10.6491 H   0  0  0  0  0
    8.0210   -4.1394  -12.5450 H   0  0  0  0  0
    6.0883   -5.6598  -12.2095 H   0  0  0  0  0
    5.0190   -5.8373  -10.0000 H   0  0  0  0  0
    3.4896   -5.8469   -6.4437 H   0  0  0  0  0
    3.3429   -8.1554   -5.6029 H   0  0  0  0  0
    5.2706   -9.6994   -5.8376 H   0  0  0  0  0
    7.3633   -8.9118   -6.9112 H   0  0  0  0  0
    7.5453   -6.6046   -7.7405 H   0  0  0  0  0
    4.4264   -3.1580   -8.2144 H   0  0  0  0  0
    5.1507   -2.4149   -1.0198 H   0  0  0  0  0
    5.7445   -1.3077   -2.2482 H   0  0  0  0  0
    7.8196   -0.8642   -0.9770 H   0  0  0  0  0
    7.2348   -1.8961    0.3490 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  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 23  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
PROPYLBENZILYLCHOLINE MUSTARD

>  <PubChem CID>
37396

>  <Formula>
C21H26ClNO3

>  <Molecular Weight>
375.893000

>  <IUPAC Name>
2-[2-chloroethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl

>  <Isomeric SMILES>
CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl

>  <InChI Std. ID>
InChI=1S/C21H26ClNO3/c1-2-14-23(15-13-22)16-17-26-20(24)21(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,25H,2,13-17H2,1H3

>  <InChI Key>
ADUIJCCNUGTGDH-UHFFFAOYSA-N

