
 CHEMBL540895

105107  0  0  0  0  0  0  0  0999 V2000
    3.4349   -1.0405    1.7089 C   0  0  0  0  0
    3.1013   -0.5961    0.2929 C   0  0  0  0  0
    4.1563    0.3247   -0.3210 C   0  0  0  0  0
    4.2860    1.6628    0.3972 C   0  0  0  0  0
    5.4526    2.7974   -0.3241 P   0  0  0  0  0
    7.0621    2.0430   -0.3790 C   0  0  0  0  0
    7.5833    1.5155    0.9539 C   0  0  0  0  0
    8.9800    0.8995    0.8600 C   0  0  0  0  0
    9.0129   -0.3948    0.0606 C   0  0  0  0  0
    4.9743    3.1814   -1.9916 C   0  0  0  0  0
    3.5648    3.7382   -2.1535 C   0  0  0  0  0
    3.2352    4.0146   -3.6189 C   0  0  0  0  0
    1.8441    4.6083   -3.7723 C   0  0  0  0  0
    5.4644    4.2595    0.6796 C   0  0  0  0  0
    6.4016    5.3720    0.2935 C   0  0  0  0  0
    5.9979    6.3788   -0.5899 C   0  0  0  0  0
    6.8746    7.4091   -0.9409 C   0  0  0  0  0
    8.1708    7.4455   -0.4204 C   0  0  0  0  0
    8.5757    6.4411    0.4570 C   0  0  0  0  0
    7.7002    5.4122    0.8089 C   0  0  0  0  0
    8.9856    8.5234   -0.7951 N   0  0  0  0  0
   10.3338    8.7110   -0.5210 C   0  0  0  0  0
   11.0638    7.8932    0.0237 O   0  0  0  0  0
   10.7866   10.1449   -0.9109 C   0  0  0  0  0
   12.3183   10.2837   -0.9870 C   0  0  0  0  0
   13.1317   10.0629    0.2815 C   0  0  0  0  0
   14.5144    9.8267    0.1609 C   0  0  0  0  0
   15.3103    9.4843    1.2730 C   0  0  0  0  0
   16.6813    9.2021    1.1461 C   0  0  0  0  0
   17.4379    8.8076    2.2523 C   0  0  0  0  0
   16.8354    8.6904    3.5012 C   0  0  0  0  0
   15.4800    8.9866    3.6489 C   0  0  0  0  0
   14.7086    9.3905    2.5458 C   0  0  0  0  0
   13.3468    9.6892    2.6780 C   0  0  0  0  0
   12.5733   10.0353    1.5644 C   0  0  0  0  0
   10.1838   10.3933   -2.2320 N   0  0  0  0  0
    9.4070   11.3729   -2.5176 C   0  0  0  0  0
    9.0911   12.4186   -1.7045 N   0  0  0  0  0
    7.9488   13.3192   -1.7574 C   0  0  0  0  0
    6.8316   12.7880   -0.8650 C   0  0  0  0  0
    8.4034   14.7032   -1.2958 C   0  0  0  0  0
    8.7720   11.3849   -3.7230 N   0  0  0  0  0
    9.0686   10.4580   -4.8106 C   0  0  0  0  0
    7.7622    9.8252   -5.2824 C   0  0  0  0  0
    9.7476   11.2193   -5.9460 C   0  0  0  0  0
    2.7064   -1.7820    2.0515 H   0  0  0  0  0
    3.4048   -0.2014    2.4103 H   0  0  0  0  0
    4.4296   -1.4950    1.7550 H   0  0  0  0  0
    2.1236   -0.1004    0.2867 H   0  0  0  0  0
    3.0091   -1.4873   -0.3391 H   0  0  0  0  0
    3.8914    0.5062   -1.3687 H   0  0  0  0  0
    5.1264   -0.1847   -0.3337 H   0  0  0  0  0
    4.5876    1.4987    1.4367 H   0  0  0  0  0
    3.3055    2.1500    0.4385 H   0  0  0  0  0
    7.7760    2.7653   -0.7907 H   0  0  0  0  0
    7.0112    1.2213   -1.1010 H   0  0  0  0  0
    6.8850    0.7764    1.3611 H   0  0  0  0  0
    7.6113    2.3366    1.6776 H   0  0  0  0  0
    9.3353    0.6877    1.8754 H   0  0  0  0  0
    9.6810    1.6193    0.4220 H   0  0  0  0  0
    8.2967   -1.1207    0.4592 H   0  0  0  0  0
   10.0106   -0.8425    0.1098 H   0  0  0  0  0
    8.7793   -0.2228   -0.9941 H   0  0  0  0  0
    5.0681    2.2697   -2.5930 H   0  0  0  0  0
    5.6976    3.8924   -2.4071 H   0  0  0  0  0
    3.4619    4.6577   -1.5685 H   0  0  0  0  0
    2.8399    3.0268   -1.7436 H   0  0  0  0  0
    3.2941    3.0827   -4.1935 H   0  0  0  0  0
    3.9708    4.7063   -4.0454 H   0  0  0  0  0
    1.0829    3.9371   -3.3620 H   0  0  0  0  0
    1.6171    4.7742   -4.8300 H   0  0  0  0  0
    1.7703    5.5696   -3.2539 H   0  0  0  0  0
    5.6845    3.9688    1.7142 H   0  0  0  0  0
    4.4462    4.6651    0.7209 H   0  0  0  0  0
    4.9949    6.3767   -1.0077 H   0  0  0  0  0
    6.5309    8.1805   -1.6246 H   0  0  0  0  0
    9.5678    6.4338    0.8950 H   0  0  0  0  0
    8.0477    4.6486    1.4984 H   0  0  0  0  0
    8.6066    9.2060   -1.4450 H   0  0  0  0  0
   10.3873   10.8093   -0.1392 H   0  0  0  0  0
   12.5609   11.2885   -1.3578 H   0  0  0  0  0
   12.6839    9.5742   -1.7427 H   0  0  0  0  0
   14.9718    9.8628   -0.8267 H   0  0  0  0  0
   17.1676    9.2736    0.1763 H   0  0  0  0  0
   18.4942    8.5804    2.1356 H   0  0  0  0  0
   17.4170    8.3657    4.3601 H   0  0  0  0  0
   15.0222    8.8839    4.6303 H   0  0  0  0  0
   12.8625    9.6214    3.6497 H   0  0  0  0  0
   11.5152   10.2147    1.7266 H   0  0  0  0  0
    9.5697   12.4394   -0.8138 H   0  0  0  0  0
    7.5542   13.4322   -2.7716 H   0  0  0  0  0
    7.1624   12.6834    0.1738 H   0  0  0  0  0
    6.4930   11.8047   -1.2081 H   0  0  0  0  0
    5.9702   13.4662   -0.8792 H   0  0  0  0  0
    8.8009   14.6764   -0.2750 H   0  0  0  0  0
    7.5731   15.4164   -1.3201 H   0  0  0  0  0
    9.1961   15.0850   -1.9488 H   0  0  0  0  0
    8.4342   12.2793   -4.0412 H   0  0  0  0  0
    9.7350    9.6495   -4.4887 H   0  0  0  0  0
    7.0493   10.5825   -5.6254 H   0  0  0  0  0
    7.2874    9.2670   -4.4677 H   0  0  0  0  0
    7.9429    9.1280   -6.1077 H   0  0  0  0  0
    9.1135   12.0331   -6.3162 H   0  0  0  0  0
    9.9696   10.5535   -6.7861 H   0  0  0  0  0
   10.6893   11.6632   -5.6049 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5 14  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 55  1  0  0  0
  6 56  1  0  0  0
  7  8  1  0  0  0
  7 57  1  0  0  0
  7 58  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  8 60  1  0  0  0
  9 61  1  0  0  0
  9 62  1  0  0  0
  9 63  1  0  0  0
 10 11  1  0  0  0
 10 64  1  0  0  0
 10 65  1  0  0  0
 11 12  1  0  0  0
 11 66  1  0  0  0
 11 67  1  0  0  0
 12 13  1  0  0  0
 12 68  1  0  0  0
 12 69  1  0  0  0
 13 70  1  0  0  0
 13 71  1  0  0  0
 13 72  1  0  0  0
 14 15  1  0  0  0
 14 73  1  0  0  0
 14 74  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 75  1  0  0  0
 17 18  2  0  0  0
 17 76  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 77  1  0  0  0
 20 78  1  0  0  0
 21 22  1  0  0  0
 21 79  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 36  1  0  0  0
 24 25  1  0  0  0
 24 80  1  0  0  0
 25 26  1  0  0  0
 25 81  1  0  0  0
 25 82  1  0  0  0
 26 35  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 84  1  0  0  0
 30 31  2  0  0  0
 30 85  1  0  0  0
 31 32  1  0  0  0
 31 86  1  0  0  0
 32 33  2  0  0  0
 32 87  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 88  1  0  0  0
 35 89  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 90  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 39 91  1  0  0  0
 40 92  1  0  0  0
 40 93  1  0  0  0
 40 94  1  0  0  0
 41 95  1  0  0  0
 41 96  1  0  0  0
 41 97  1  0  0  0
 42 43  1  0  0  0
 42 98  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43 99  1  0  0  0
 44100  1  0  0  0
 44101  1  0  0  0
 44102  1  0  0  0
 45103  1  0  0  0
 45104  1  0  0  0
 45105  1  0  0  0
M  CHG  1   5   1
M  END

>  <Chemical Name>
CHEMBL540895

>  <PubChem CID>
44346679

>  <Formula>
C39H60N4OP+

>  <Molecular Weight>
631.910000

>  <IUPAC Name>
[4-[[(2S)-2-[bis(propan-2-ylamino)methylideneamino]-3-naphthalen-2-ylpropanoyl]amino]phenyl]methyl-tributylphosphanium

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)N=C(NC(C)C)NC(C)C

>  <Isomeric SMILES>
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N=C(NC(C)C)NC(C)C

>  <InChI Std. ID>
InChI=1S/C39H59N4OP/c1-8-11-24-45(25-12-9-2,26-13-10-3)29-32-19-22-36(23-20-32)42-38(44)37(43-39(40-30(4)5)41-31(6)7)28-33-18-21-34-16-14-15-17-35(34)27-33/h14-23,27,30-31,37H,8-13,24-26,28-29H2,1-7H3,(H2-,40,41,42,43,44)/p+1/t37-/m0/s1

>  <InChI Key>
CJUJGSVHEABMSQ-QNGWXLTQSA-O

