
 DTPA Conjugate

390397  0  0  0  0  0  0  0  0999 V2000
   10.5365  -13.2485    7.3966 C   0  0  0  0  0
   11.6497  -13.5619    6.3742 C   0  0  0  0  0
   12.8800  -14.0844    7.1340 C   0  0  0  0  0
   11.1319  -14.7068    5.4371 C   0  0  0  0  0
   12.1904  -15.2671    4.4701 C   0  0  0  0  0
   11.5622  -16.1759    3.4154 C   0  0  0  0  0
   12.6268  -16.8492    2.5457 C   0  0  0  0  0
   12.0096  -17.6096    1.5015 O   0  0  0  0  0
   11.6541  -16.8543    0.4003 C   0  0  0  0  0
   10.6654  -17.3793   -0.4117 C   0  0  0  0  0
   10.2418  -16.6506   -1.5268 C   0  0  0  0  0
   10.8802  -15.4232   -1.7682 C   0  0  0  0  0
   11.8945  -14.9719   -0.9205 C   0  0  0  0  0
   12.2823  -15.6894    0.1606 N   0  0  0  0  0
   12.6324  -13.7104   -1.1493 C   0  0  0  0  0
   12.0328  -12.5846   -1.7436 C   0  0  0  0  0
   12.7552  -11.4070   -1.9670 C   0  0  0  0  0
   14.0940  -11.3268   -1.5956 C   0  0  0  0  0
   14.7095  -12.4199   -0.9950 C   0  0  0  0  0
   13.9848  -13.5948   -0.7735 C   0  0  0  0  0
    9.1637  -17.1478   -2.4087 C   0  0  0  0  0
    8.0280  -17.7899   -1.8812 C   0  0  0  0  0
    7.0042  -18.2584   -2.7106 C   0  0  0  0  0
    7.0901  -18.0871   -4.0884 C   0  0  0  0  0
    8.2005  -17.4526   -4.6365 C   0  0  0  0  0
    9.2271  -16.9927   -3.8054 C   0  0  0  0  0
   11.8906  -12.3084    5.5478 C   0  0  0  0  0
   11.2513  -12.0355    4.4205 N   0  0  0  0  0
   11.6844  -10.8138    3.9915 N   0  0  0  0  0
   12.5670  -10.3090    4.8330 N   0  0  0  0  0
   12.6971  -11.2241    5.8099 N   0  0  0  0  0
   13.6268  -10.9444    6.8791 C   0  0  0  0  0
   15.0415  -11.3940    6.5166 C   0  0  0  0  0
   15.9671  -11.4248    7.7310 C   0  0  0  0  0
   17.3071  -12.0627    7.3688 C   0  0  0  0  0
   18.1417  -12.3549    8.5962 C   0  0  0  0  0
   19.0152  -11.5785    8.9787 O   0  0  0  0  0
   17.8932  -13.4883    9.3154 N   0  0  0  0  0
   16.9595  -14.5612    9.0297 C   0  0  0  0  0
   17.5446  -15.6088    8.0924 C   0  0  0  0  0
   16.4869  -16.6310    7.6928 C   0  0  0  0  0
   17.0652  -17.5300    6.7512 O   0  0  0  0  0
   16.0967  -18.4281    6.2090 C   0  0  0  0  0
   16.7717  -19.3280    5.1807 C   0  0  0  0  0
   15.7959  -20.1672    4.5604 O   0  0  0  0  0
   16.3929  -20.9812    3.5502 C   0  0  0  0  0
   15.3223  -21.8171    2.8569 C   0  0  0  0  0
   15.9380  -22.6027    1.8354 O   0  0  0  0  0
   14.9995  -23.4292    1.1530 C   0  0  0  0  0
   15.7406  -24.1235    0.0167 C   0  0  0  0  0
   14.8543  -25.1210   -0.7158 C   0  0  0  0  0
   15.5342  -25.6791   -1.8735 N   0  0  0  0  0
   16.1684  -26.8613   -2.0856 C   0  0  0  0  0
   16.6460  -27.0638   -3.2062 O   0  0  0  0  0
   16.2314  -27.9742   -1.0320 C   0  0  0  0  0
   16.8390  -27.5215    0.2838 C   0  0  0  0  0
   17.6036  -28.9203    1.0749 S   0  0  0  0  0
   16.5768  -29.7979    1.5858 O   0  0  0  0  0
   18.6846  -29.3889    0.2404 O   0  0  0  0  0
   18.2386  -28.1554    2.3440 O   0  0  0  0  0
   14.8971  -28.5587   -0.8919 N   0  0  0  0  0
   14.3725  -29.6841   -1.4464 C   0  0  0  0  0
   13.1457  -29.8043   -1.3920 O   0  0  0  0  0
   15.2166  -30.7494   -2.1706 C   0  0  0  0  0
   15.6062  -30.2324   -3.5512 C   0  0  0  0  0
   15.5228  -31.5733   -4.7178 S   0  0  0  0  0
   16.6015  -32.4975   -4.4531 O   0  0  0  0  0
   14.1501  -31.9943   -4.8561 O   0  0  0  0  0
   15.9397  -30.7557   -6.0434 O   0  0  0  0  0
   16.3745  -31.2029   -1.3857 N   0  0  0  0  0
   16.5083  -32.2888   -0.5715 C   0  0  0  0  0
   17.6624  -32.6291   -0.2872 O   0  0  0  0  0
   15.3250  -33.1690   -0.1350 C   0  0  0  0  0
   14.1690  -32.3683    0.4490 C   0  0  0  0  0
   13.6397  -33.1082    1.9845 S   0  0  0  0  0
   13.1940  -34.4602    1.7464 O   0  0  0  0  0
   14.5645  -32.7668    3.0389 O   0  0  0  0  0
   12.3359  -32.1924    2.2401 O   0  0  0  0  0
   14.9437  -34.0244   -1.2691 N   0  0  0  0  0
   15.4897  -35.1733   -1.7546 C   0  0  0  0  0
   14.8996  -35.6957   -2.7063 O   0  0  0  0  0
   16.8570  -35.7496   -1.3283 C   0  0  0  0  0
   17.8758  -35.3734   -2.4100 C   0  0  0  0  0
   18.2223  -36.8004   -3.4371 S   0  0  0  0  0
   18.7153  -37.8652   -2.5937 O   0  0  0  0  0
   17.1928  -37.0429   -4.4271 O   0  0  0  0  0
   19.5172  -36.2341   -4.2124 O   0  0  0  0  0
   17.3518  -35.3939    0.0063 N   0  0  0  0  0
   17.1017  -35.9932    1.2074 C   0  0  0  0  0
   17.5882  -35.5127    2.2294 O   0  0  0  0  0
   16.2515  -37.2412    1.2613 C   0  0  0  0  0
   17.1003  -38.4981    1.0499 C   0  0  0  0  0
   16.2151  -39.7470    0.8404 C   0  0  0  0  0
   15.7036  -39.6741   -0.6062 C   0  0  0  0  0
   14.5814  -39.2084   -0.8364 O   0  0  0  0  0
   16.4965  -39.8294   -1.7002 N   0  0  0  0  0
   17.6739  -40.6711   -2.0582 C   0  0  0  0  0
   18.8521  -40.7544   -1.1017 C   0  0  0  0  0
   20.3189  -41.3055   -1.9642 S   0  0  0  0  0
   20.0699  -42.5845   -2.5915 O   0  0  0  0  0
   20.9441  -40.2020   -2.6541 O   0  0  0  0  0
   21.2167  -41.6339   -0.6616 O   0  0  0  0  0
   17.0453  -42.0397   -2.3366 C   0  0  0  0  0
   16.7862  -42.7981   -1.3974 O   0  0  0  0  0
   16.5736  -42.3744   -3.5761 N   0  0  0  0  0
   16.7694  -41.7697   -4.9253 C   0  0  0  0  0
   16.2395  -40.3460   -5.0181 C   0  0  0  0  0
   16.1835  -39.7497   -6.6906 S   0  0  0  0  0
   17.5200  -39.6057   -7.2157 O   0  0  0  0  0
   15.1466  -40.4660   -7.3964 O   0  0  0  0  0
   15.6347  -38.2652   -6.3550 O   0  0  0  0  0
   18.2676  -41.8752   -5.2374 C   0  0  0  0  0
   19.0110  -40.9122   -5.0303 O   0  0  0  0  0
   18.8676  -43.0500   -5.5682 N   0  0  0  0  0
   18.3737  -44.3496   -6.0749 C   0  0  0  0  0
   17.2711  -45.0000   -5.2576 C   0  0  0  0  0
   17.1006  -46.7230   -5.7021 S   0  0  0  0  0
   16.8642  -46.8632   -7.1198 O   0  0  0  0  0
   18.0736  -47.5093   -4.9845 O   0  0  0  0  0
   15.6651  -46.9758   -5.0064 O   0  0  0  0  0
   17.9234  -44.1102   -7.5211 C   0  0  0  0  0
   16.7891  -43.6768   -7.7450 O   0  0  0  0  0
   18.7738  -44.2163   -8.5781 N   0  0  0  0  0
   20.1388  -44.7651   -8.7209 C   0  0  0  0  0
   21.1828  -44.1291   -7.8155 C   0  0  0  0  0
   22.8092  -44.4899   -8.4570 S   0  0  0  0  0
   23.1047  -45.8944   -8.3163 O   0  0  0  0  0
   22.9889  -43.7820   -9.7026 O   0  0  0  0  0
   23.6714  -43.7409   -7.3183 O   0  0  0  0  0
   20.0660  -46.2861   -8.5156 C   0  0  0  0  0
   20.1236  -46.7674   -7.3832 O   0  0  0  0  0
   19.7815  -47.1048   -9.5679 N   0  0  0  0  0
   19.8487  -46.8143  -10.9891 C   0  0  0  0  0
   21.2778  -46.9216  -11.5037 C   0  0  0  0  0
   21.3915  -46.5147  -12.9654 C   0  0  0  0  0
   22.7610  -46.6337  -13.3461 O   0  0  0  0  0
   22.9990  -46.0927  -14.6435 C   0  0  0  0  0
   24.4819  -46.2050  -14.9825 C   0  0  0  0  0
   24.7106  -45.5869  -16.2475 O   0  0  0  0  0
   26.0835  -45.6492  -16.6334 C   0  0  0  0  0
   26.2415  -44.9080  -17.9556 C   0  0  0  0  0
   27.5935  -44.9776  -18.4118 O   0  0  0  0  0
   27.7425  -44.2923  -19.6543 C   0  0  0  0  0
   29.1641  -44.4848  -20.1668 C   0  0  0  0  0
   29.3213  -43.8468  -21.5418 C   0  0  0  0  0
   30.6235  -44.0961  -22.1288 N   0  0  0  0  0
   31.0399  -45.1719  -22.8563 C   0  0  0  0  0
   32.1964  -45.2060  -23.2746 O   0  0  0  0  0
   30.0570  -46.2779  -23.1725 C   0  0  0  0  0
   29.2582  -45.9751  -24.4375 C   0  0  0  0  0
   28.1976  -47.0499  -24.6795 C   0  0  0  0  0
   27.3527  -46.7407  -25.9120 C   0  0  0  0  0
   26.2490  -47.6582  -26.0741 N   0  0  0  0  0
   26.1393  -48.9067  -26.6450 C   0  0  0  0  0
   24.8800  -49.2860  -26.4846 N   0  0  0  0  0
   24.2299  -48.2775  -25.8353 N   0  0  0  0  0
   25.0553  -47.2817  -25.5746 N   0  0  0  0  0
   27.2055  -49.7880  -27.2837 C   0  0  0  0  0
   26.5159  -50.6363  -28.3857 C   0  0  0  0  0
   28.3242  -48.9952  -27.9738 C   0  0  0  0  0
   27.7698  -50.7358  -26.1837 C   0  0  0  0  0
   28.9463  -51.6270  -26.6078 C   0  0  0  0  0
   29.2908  -52.6379  -25.5137 C   0  0  0  0  0
   30.5154  -53.4797  -25.8778 C   0  0  0  0  0
   30.7541  -54.4667  -24.8693 O   0  0  0  0  0
   29.9928  -55.6114  -25.0079 C   0  0  0  0  0
   29.8440  -56.3885  -23.8723 C   0  0  0  0  0
   29.0655  -57.5475  -23.9365 C   0  0  0  0  0
   28.5044  -57.8683  -25.1830 C   0  0  0  0  0
   28.7239  -57.0520  -26.2951 C   0  0  0  0  0
   29.4637  -55.9213  -26.2064 N   0  0  0  0  0
   28.1980  -57.3733  -27.6405 C   0  0  0  0  0
   26.9908  -58.0721  -27.8294 C   0  0  0  0  0
   26.5268  -58.3940  -29.1097 C   0  0  0  0  0
   27.2568  -58.0169  -30.2326 C   0  0  0  0  0
   28.4460  -57.3123  -30.0772 C   0  0  0  0  0
   28.9074  -56.9935  -28.7962 C   0  0  0  0  0
   28.8305  -58.3944  -22.7457 C   0  0  0  0  0
   28.6346  -57.8275  -21.4729 C   0  0  0  0  0
   28.3921  -58.6240  -20.3489 C   0  0  0  0  0
   28.3320  -60.0080  -20.4745 C   0  0  0  0  0
   28.5230  -60.5957  -21.7207 C   0  0  0  0  0
   28.7753  -59.7974  -22.8411 C   0  0  0  0  0
   16.8934  -41.0030    1.1111 N   0  0  0  0  0
   17.3320  -41.5068    2.3029 C   0  0  0  0  0
   17.9801  -42.5560    2.2767 O   0  0  0  0  0
   17.0086  -40.7804    3.6181 C   0  0  0  0  0
   15.7971  -41.3631    4.2522 N   0  0  0  0  0
   16.1585  -42.6544    4.8996 C   0  0  0  0  0
   14.9838  -43.4908    5.4698 C   0  0  0  0  0
   15.4545  -44.7592    6.0755 N   0  0  0  0  0
   16.0763  -44.5213    7.3991 C   0  0  0  0  0
   17.4064  -45.3027    7.5437 C   0  0  0  0  0
   18.1715  -44.9404    8.7598 N   0  0  0  0  0
   17.5024  -45.4762    9.9744 C   0  0  0  0  0
   18.0797  -44.9033   11.2560 C   0  0  0  0  0
   18.9059  -45.4486   11.9728 O   0  0  0  0  0
   17.6311  -43.6619   11.5319 O   0  0  0  0  0
   19.5613  -45.4662    8.6339 C   0  0  0  0  0
   20.5630  -44.7126    9.5033 C   0  0  0  0  0
   20.4720  -43.5826    9.9569 O   0  0  0  0  0
   21.6834  -45.4372    9.7196 O   0  0  0  0  0
   14.3198  -45.7092    6.1642 C   0  0  0  0  0
   14.7658  -47.1025    6.5797 C   0  0  0  0  0
   15.4690  -47.8759    5.9497 O   0  0  0  0  0
   14.3260  -47.4492    7.8096 O   0  0  0  0  0
   15.2341  -40.3991    5.2319 C   0  0  0  0  0
   13.7222  -40.5403    5.3805 C   0  0  0  0  0
   12.9479  -41.2073    4.7145 O   0  0  0  0  0
   13.2474  -39.7795    6.3924 O   0  0  0  0  0
    9.6137  -12.9291    6.8974 H   0  0  0  0  0
   10.8348  -12.4424    8.0771 H   0  0  0  0  0
   10.2979  -14.1273    8.0066 H   0  0  0  0  0
   13.1447  -13.4590    7.9896 H   0  0  0  0  0
   13.7590  -14.1636    6.4882 H   0  0  0  0  0
   12.6861  -15.0827    7.5457 H   0  0  0  0  0
   10.2634  -14.3552    4.8639 H   0  0  0  0  0
   10.7636  -15.5397    6.0521 H   0  0  0  0  0
   12.9378  -15.8371    5.0343 H   0  0  0  0  0
   12.7192  -14.4517    3.9639 H   0  0  0  0  0
   10.8749  -15.5924    2.7913 H   0  0  0  0  0
   10.9498  -16.9513    3.8923 H   0  0  0  0  0
   13.1818  -17.5666    3.1623 H   0  0  0  0  0
   13.3761  -16.1408    2.1722 H   0  0  0  0  0
   10.2334  -18.3426   -0.1641 H   0  0  0  0  0
   10.5895  -14.8232   -2.6250 H   0  0  0  0  0
   10.9821  -12.5992   -2.0238 H   0  0  0  0  0
   12.2666  -10.5494   -2.4224 H   0  0  0  0  0
   14.6532  -10.4104   -1.7640 H   0  0  0  0  0
   15.7518  -12.3615   -0.6933 H   0  0  0  0  0
   14.4869  -14.4375   -0.3004 H   0  0  0  0  0
    7.9178  -17.9202   -0.8065 H   0  0  0  0  0
    6.1376  -18.7506   -2.2767 H   0  0  0  0  0
    6.2925  -18.4455   -4.7337 H   0  0  0  0  0
    8.2718  -17.3153   -5.7124 H   0  0  0  0  0
   10.0885  -16.5165   -4.2694 H   0  0  0  0  0
   13.2513  -11.4132    7.7901 H   0  0  0  0  0
   13.6106   -9.8631    7.0629 H   0  0  0  0  0
   15.4562  -10.7232    5.7532 H   0  0  0  0  0
   15.0133  -12.3880    6.0568 H   0  0  0  0  0
   15.4877  -11.9750    8.5480 H   0  0  0  0  0
   16.1313  -10.4060    8.1028 H   0  0  0  0  0
   17.8802  -11.3937    6.7155 H   0  0  0  0  0
   17.1640  -12.9878    6.8017 H   0  0  0  0  0
   18.5292  -13.6024   10.0975 H   0  0  0  0  0
   16.0463  -14.1387    8.6032 H   0  0  0  0  0
   16.6968  -15.0179    9.9899 H   0  0  0  0  0
   18.3938  -16.1153    8.5682 H   0  0  0  0  0
   17.9564  -15.1413    7.1899 H   0  0  0  0  0
   15.6297  -16.1228    7.2358 H   0  0  0  0  0
   16.1432  -17.1918    8.5693 H   0  0  0  0  0
   15.2870  -17.8637    5.7305 H   0  0  0  0  0
   15.6556  -19.0347    7.0087 H   0  0  0  0  0
   17.5375  -19.9420    5.6697 H   0  0  0  0  0
   17.2714  -18.7103    4.4245 H   0  0  0  0  0
   17.1447  -21.6409    4.0000 H   0  0  0  0  0
   16.9021  -20.3517    2.8104 H   0  0  0  0  0
   14.5627  -21.1593    2.4179 H   0  0  0  0  0
   14.8239  -22.4674    3.5853 H   0  0  0  0  0
   14.1818  -22.8178    0.7542 H   0  0  0  0  0
   14.5903  -24.1659    1.8534 H   0  0  0  0  0
   16.6363  -24.6184    0.4093 H   0  0  0  0  0
   16.1169  -23.3654   -0.6827 H   0  0  0  0  0
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   14.5272  -25.9171   -0.0457 H   0  0  0  0  0
   15.5810  -25.0796   -2.6933 H   0  0  0  0  0
   16.8857  -28.7213   -1.4840 H   0  0  0  0  0
   16.1006  -27.1231    0.9843 H   0  0  0  0  0
   17.6327  -26.7852    0.1221 H   0  0  0  0  0
   18.3084  -28.7916    3.0903 H   0  0  0  0  0
   14.1551  -27.9577   -0.5483 H   0  0  0  0  0
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   14.9096  -29.4689   -3.9136 H   0  0  0  0  0
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203386  1  0  0  0
204206  1  0  0  0
204205  2  0  0  0
206387  1  0  0  0
207208  1  0  0  0
207388  1  0  0  0
207389  1  0  0  0
208210  1  0  0  0
208209  2  0  0  0
210390  1  0  0  0
M  END

>  <Chemical Name>
DTPA Conjugate

>  <PubChem CID>
44403823

>  <Formula>
C123H180N26O53S8

>  <Molecular Weight>
3127.402000

>  <IUPAC Name>


>  <XlogP>
-11.7

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
64

>  <Canonical SMILES>
CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=NN=NN4CCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CCC(C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCN5C(=NN=N5)C(C)(C)CCCCOC6=CC(=CC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

>  <Isomeric SMILES>
CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=NN=NN4CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCN5C(=NN=N5)C(C)(C)CCCCOC6=CC(=CC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C123H180N26O53S8/c1-122(2,41-19-23-57-201-105-69-88(84-29-9-5-10-30-84)67-91(130-105)86-33-13-7-14-34-86)120-139-141-143-148(120)47-21-17-37-101(150)124-43-25-53-195-59-63-199-65-61-197-55-27-45-126-111(162)93(76-203(171,172)173)132-115(166)97(80-207(183,184)185)136-118(169)99(82-209(189,190)191)135-114(165)95(78-205(177,178)179)129-103(152)40-39-90(128-104(153)71-146(73-108(156)157)51-49-145(72-107(154)155)50-52-147(74-109(158)159)75-110(160)161)113(164)134-96(79-206(180,181)182)117(168)138-100(83-210(192,193)194)119(170)137-98(81-208(186,187)188)116(167)133-94(77-204(174,175)176)112(163)127-46-28-56-198-62-66-200-64-60-196-54-26-44-125-102(151)38-18-22-48-149-121(140-142-144-149)123(3,4)42-20-24-58-202-106-70-89(85-31-11-6-12-32-85)68-92(131-106)87-35-15-8-16-36-87/h5-16,29-36,67-70,90,93-100H,17-28,37-66,71-83H2,1-4H3,(H,124,150)(H,125,151)(H,126,162)(H,127,163)(H,128,153)(H,129,152)(H,132,166)(H,133,167)(H,134,164)(H,135,165)(H,136,169)(H,137,170)(H,138,168)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)/t90-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1

>  <InChI Key>
DIGMLMRBDDSXMD-MSOXLDFBSA-N

