
 BUSERELIN

175180  0  0  0  0  0  0  0  0999 V2000
    7.4001    5.4941   10.0459 C   0  0  0  0  0
    6.4031    4.4123    9.6632 C   0  0  0  0  0
    6.5397    4.0398    8.2687 N   0  0  0  0  0
    7.1716    3.0298    7.6195 C   0  0  0  0  0
    7.2221    3.1557    6.3884 O   0  0  0  0  0
    7.7167    1.7271    8.2747 C   0  0  0  0  0
    8.5042    1.9168    9.5683 C   0  0  0  0  0
    7.6916    1.2288   10.6677 C   0  0  0  0  0
    6.3709    0.8281   10.0283 C   0  0  0  0  0
    6.6551    0.7778    8.6102 N   0  0  0  0  0
    5.9502   -0.1011    7.8182 C   0  0  0  0  0
    4.9012   -0.6031    8.2461 O   0  0  0  0  0
    6.5100   -0.6344    6.4732 C   0  0  0  0  0
    6.8108    0.3800    5.3744 C   0  0  0  0  0
    6.9721   -0.2948    4.0065 C   0  0  0  0  0
    7.4763    0.6895    2.9539 C   0  0  0  0  0
    7.6917   -0.0187    1.6957 N   0  0  0  0  0
    6.7345   -0.1288    0.8577 C   0  0  0  0  0
    5.4582    0.3084    0.9173 N   0  0  0  0  0
    6.9320   -0.7982   -0.2986 N   0  0  0  0  0
    7.6878   -1.4625    6.7470 N   0  0  0  0  0
    7.8571   -2.8047    6.8495 C   0  0  0  0  0
    8.9686   -3.1812    7.2427 O   0  0  0  0  0
    6.7362   -3.8487    6.6244 C   0  0  0  0  0
    5.8480   -3.9390    7.8773 C   0  0  0  0  0
    5.1424   -5.3046    8.0205 C   0  0  0  0  0
    6.1131   -6.3948    8.4824 C   0  0  0  0  0
    3.9840   -5.1980    9.0142 C   0  0  0  0  0
    5.9088   -3.6368    5.4332 N   0  0  0  0  0
    6.0204   -4.0888    4.1586 C   0  0  0  0  0
    5.2320   -3.6186    3.3319 O   0  0  0  0  0
    7.1158   -5.0563    3.7005 C   0  0  0  0  0
    8.4395   -4.3079    3.4797 C   0  0  0  0  0
    9.3576   -5.2756    2.9518 O   0  0  0  0  0
   10.7533   -4.9566    2.9607 C   0  0  0  0  0
   11.0421   -3.6517    2.2159 C   0  0  0  0  0
   11.2945   -4.9135    4.3942 C   0  0  0  0  0
   11.4254   -6.1222    2.2187 C   0  0  0  0  0
    7.3438   -6.2055    4.5830 N   0  0  0  0  0
    6.7136   -7.4029    4.6387 C   0  0  0  0  0
    7.4089   -8.3354    5.0698 O   0  0  0  0  0
    5.2098   -7.6157    4.2970 C   0  0  0  0  0
    4.8191   -7.2484    2.8598 C   0  0  0  0  0
    3.4605   -7.7587    2.4207 C   0  0  0  0  0
    2.3072   -7.4798    3.1698 C   0  0  0  0  0
    1.0611   -7.9517    2.7537 C   0  0  0  0  0
    0.9598   -8.6921    1.5834 C   0  0  0  0  0
    2.0866   -8.9679    0.8171 C   0  0  0  0  0
    3.3347   -8.4985    1.2348 C   0  0  0  0  0
   -0.2765   -9.1325    1.2145 O   0  0  0  0  0
    5.0057   -9.0587    4.5087 N   0  0  0  0  0
    4.8072   -9.5656    5.7797 C   0  0  0  0  0
    4.3871   -8.8869    6.7115 O   0  0  0  0  0
    5.3994  -10.9783    5.9535 C   0  0  0  0  0
    4.7078  -11.7092    7.1088 C   0  0  0  0  0
    5.2652  -13.0127    7.2884 O   0  0  0  0  0
    5.3294  -11.7359    4.6898 N   0  0  0  0  0
    6.2415  -12.5109    4.0451 C   0  0  0  0  0
    5.8250  -13.1376    3.0616 O   0  0  0  0  0
    7.7656  -12.4711    4.3125 C   0  0  0  0  0
    8.3409  -11.3019    3.4912 C   0  0  0  0  0
    9.7973  -11.4751    3.1892 C   0  0  0  0  0
   10.8535  -10.9487    3.9053 C   0  0  0  0  0
   12.0187  -11.3498    3.3092 N   0  0  0  0  0
   11.7464  -12.1190    2.2020 C   0  0  0  0  0
   12.6178  -12.7300    1.2926 C   0  0  0  0  0
   12.0521  -13.4635    0.2458 C   0  0  0  0  0
   10.6703  -13.5810    0.1171 C   0  0  0  0  0
    9.8131  -12.9646    1.0363 C   0  0  0  0  0
   10.3591  -12.2167    2.1004 C   0  0  0  0  0
    8.1587  -12.3946    5.7169 N   0  0  0  0  0
    8.2545  -13.3430    6.6853 C   0  0  0  0  0
    8.4562  -12.9243    7.8320 O   0  0  0  0  0
    8.3116  -14.8622    6.3909 C   0  0  0  0  0
    7.1851  -15.4133    5.5102 C   0  0  0  0  0
    7.0968  -16.9032    5.5507 C   0  0  0  0  0
    6.4220  -17.7711    6.3828 C   0  0  0  0  0
    6.6241  -19.0697    5.9978 N   0  0  0  0  0
    7.4163  -19.0068    4.9547 C   0  0  0  0  0
    7.7338  -17.7166    4.6460 N   0  0  0  0  0
    9.6537  -15.1222    5.8415 N   0  0  0  0  0
   10.7711  -15.4949    6.5371 C   0  0  0  0  0
   11.8588  -15.0984    6.1067 O   0  0  0  0  0
   10.7060  -16.3204    7.8372 C   0  0  0  0  0
   10.3724  -15.5258    9.0912 C   0  0  0  0  0
    9.4784  -16.4329    9.9358 C   0  0  0  0  0
    9.1693  -17.6024    9.0466 C   0  0  0  0  0
    8.5193  -18.5835    9.3605 O   0  0  0  0  0
    9.7486  -17.3927    7.8201 N   0  0  0  0  0
    7.2888    5.7595   11.1018 H   0  0  0  0  0
    7.2433    6.3977    9.4479 H   0  0  0  0  0
    8.4319    5.1696    9.8810 H   0  0  0  0  0
    5.3853    4.7953    9.7903 H   0  0  0  0  0
    6.5158    3.5521   10.3125 H   0  0  0  0  0
    6.2288    4.7423    7.6062 H   0  0  0  0  0
    8.3861    1.2714    7.5409 H   0  0  0  0  0
    8.7257    2.9585    9.8021 H   0  0  0  0  0
    9.4783    1.4181    9.4858 H   0  0  0  0  0
    8.2285    0.3345   11.0055 H   0  0  0  0  0
    7.5475    1.8651   11.5460 H   0  0  0  0  0
    6.0177   -0.1361   10.4080 H   0  0  0  0  0
    5.5848    1.5702   10.1952 H   0  0  0  0  0
    5.7126   -1.2730    6.0960 H   0  0  0  0  0
    7.7439    0.9064    5.5855 H   0  0  0  0  0
    6.0048    1.1201    5.3183 H   0  0  0  0  0
    6.0135   -0.7258    3.6939 H   0  0  0  0  0
    7.6825   -1.1279    4.0757 H   0  0  0  0  0
    8.4412    1.1028    3.2710 H   0  0  0  0  0
    6.8038    1.5480    2.8513 H   0  0  0  0  0
    5.2694    0.9963    1.6332 H   0  0  0  0  0
    5.1078    0.6100    0.0160 H   0  0  0  0  0
    7.8328   -1.2654   -0.2733 H   0  0  0  0  0
    6.1903   -1.4641   -0.4808 H   0  0  0  0  0
    8.5264   -0.9685    7.0256 H   0  0  0  0  0
    7.2726   -4.7876    6.4927 H   0  0  0  0  0
    5.0890   -3.1493    7.8353 H   0  0  0  0  0
    6.4415   -3.7448    8.7802 H   0  0  0  0  0
    4.7212   -5.6001    7.0523 H   0  0  0  0  0
    6.5849   -6.1270    9.4340 H   0  0  0  0  0
    6.9063   -6.5671    7.7498 H   0  0  0  0  0
    5.5900   -7.3455    8.6268 H   0  0  0  0  0
    4.3364   -4.8989   10.0075 H   0  0  0  0  0
    3.4662   -6.1585    9.1114 H   0  0  0  0  0
    3.2495   -4.4591    8.6761 H   0  0  0  0  0
    5.1009   -3.0348    5.5376 H   0  0  0  0  0
    6.8148   -5.4757    2.7354 H   0  0  0  0  0
    8.8100   -3.8946    4.4197 H   0  0  0  0  0
    8.3071   -3.4945    2.7586 H   0  0  0  0  0
   10.5893   -3.6647    1.2182 H   0  0  0  0  0
   12.1191   -3.4842    2.1075 H   0  0  0  0  0
   10.6215   -2.7892    2.7433 H   0  0  0  0  0
   10.9812   -5.8015    4.9553 H   0  0  0  0  0
   10.9194   -4.0445    4.9434 H   0  0  0  0  0
   12.3887   -4.8620    4.4069 H   0  0  0  0  0
   11.2094   -7.0762    2.7152 H   0  0  0  0  0
   12.5119   -6.0001    2.1637 H   0  0  0  0  0
   11.0345   -6.2117    1.1984 H   0  0  0  0  0
    8.3281   -6.3514    4.7925 H   0  0  0  0  0
    4.6171   -7.0565    5.0285 H   0  0  0  0  0
    5.5900   -7.6193    2.1718 H   0  0  0  0  0
    4.7904   -6.1636    2.7354 H   0  0  0  0  0
    2.3652   -6.8974    4.0866 H   0  0  0  0  0
    0.1724   -7.7399    3.3416 H   0  0  0  0  0
    2.0154   -9.5405   -0.1021 H   0  0  0  0  0
    4.2087   -8.7169    0.6252 H   0  0  0  0  0
   -0.1931   -9.6279    0.3836 H   0  0  0  0  0
    5.5214   -9.6721    3.8879 H   0  0  0  0  0
    6.4432  -10.8179    6.2102 H   0  0  0  0  0
    3.6361  -11.8244    6.9152 H   0  0  0  0  0
    4.8308  -11.1518    8.0442 H   0  0  0  0  0
    4.9540  -13.3309    8.1556 H   0  0  0  0  0
    4.3906  -11.8936    4.3382 H   0  0  0  0  0
    8.1775  -13.4029    3.9176 H   0  0  0  0  0
    8.1929  -10.3585    4.0222 H   0  0  0  0  0
    7.8026  -11.1981    2.5395 H   0  0  0  0  0
   10.8756  -10.3266    4.7908 H   0  0  0  0  0
   12.9483  -11.1183    3.6313 H   0  0  0  0  0
   13.6948  -12.6408    1.3907 H   0  0  0  0  0
   12.7027  -13.9484   -0.4787 H   0  0  0  0  0
   10.2518  -14.1541   -0.7066 H   0  0  0  0  0
    8.7372  -13.0609    0.9209 H   0  0  0  0  0
    8.2933  -11.4656    6.1006 H   0  0  0  0  0
    8.2249  -15.3399    7.3701 H   0  0  0  0  0
    7.3198  -15.1349    4.4629 H   0  0  0  0  0
    6.2236  -14.9955    5.8273 H   0  0  0  0  0
    5.7990  -17.5317    7.2355 H   0  0  0  0  0
    7.7865  -19.8505    4.3884 H   0  0  0  0  0
    8.3245  -17.4187    3.8821 H   0  0  0  0  0
    9.9208  -14.5331    5.0585 H   0  0  0  0  0
   11.6857  -16.8004    7.9603 H   0  0  0  0  0
    9.8631  -14.5864    8.8763 H   0  0  0  0  0
   11.2799  -15.2528    9.6411 H   0  0  0  0  0
    9.9926  -16.7800   10.8353 H   0  0  0  0  0
    8.5462  -15.9297   10.2078 H   0  0  0  0  0
    9.7181  -18.1347    7.1298 H   0  0  0  0  0
  1  2  1  0  0  0
  1 90  1  0  0  0
  1 91  1  0  0  0
  1 92  1  0  0  0
  2  3  1  0  0  0
  2 93  1  0  0  0
  2 94  1  0  0  0
  3  4  1  0  0  0
  3 95  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 96  1  0  0  0
  7  8  1  0  0  0
  7 97  1  0  0  0
  7 98  1  0  0  0
  8  9  1  0  0  0
  8 99  1  0  0  0
  8100  1  0  0  0
  9 10  1  0  0  0
  9101  1  0  0  0
  9102  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13103  1  0  0  0
 14 15  1  0  0  0
 14104  1  0  0  0
 14105  1  0  0  0
 15 16  1  0  0  0
 15106  1  0  0  0
 15107  1  0  0  0
 16 17  1  0  0  0
 16108  1  0  0  0
 16109  1  0  0  0
 17 18  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19110  1  0  0  0
 19111  1  0  0  0
 20112  1  0  0  0
 20113  1  0  0  0
 21 22  1  0  0  0
 21114  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24115  1  0  0  0
 25 26  1  0  0  0
 25116  1  0  0  0
 25117  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26118  1  0  0  0
 27119  1  0  0  0
 27120  1  0  0  0
 27121  1  0  0  0
 28122  1  0  0  0
 28123  1  0  0  0
 28124  1  0  0  0
 29 30  1  0  0  0
 29125  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 39  1  0  0  0
 32 33  1  0  0  0
 32126  1  0  0  0
 33 34  1  0  0  0
 33127  1  0  0  0
 33128  1  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36129  1  0  0  0
 36130  1  0  0  0
 36131  1  0  0  0
 37132  1  0  0  0
 37133  1  0  0  0
 37134  1  0  0  0
 38135  1  0  0  0
 38136  1  0  0  0
 38137  1  0  0  0
 39 40  1  0  0  0
 39138  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 51  1  0  0  0
 42 43  1  0  0  0
 42139  1  0  0  0
 43 44  1  0  0  0
 43140  1  0  0  0
 43141  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45142  1  0  0  0
 46 47  2  0  0  0
 46143  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48144  1  0  0  0
 49145  1  0  0  0
 50146  1  0  0  0
 51 52  1  0  0  0
 51147  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 57  1  0  0  0
 54 55  1  0  0  0
 54148  1  0  0  0
 55 56  1  0  0  0
 55149  1  0  0  0
 55150  1  0  0  0
 56151  1  0  0  0
 57 58  1  0  0  0
 57152  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 71  1  0  0  0
 60 61  1  0  0  0
 60153  1  0  0  0
 61 62  1  0  0  0
 61154  1  0  0  0
 61155  1  0  0  0
 62 70  1  0  0  0
 62 63  2  0  0  0
 63 64  1  0  0  0
 63156  1  0  0  0
 64 65  1  0  0  0
 64157  1  0  0  0
 65 70  1  0  0  0
 65 66  2  0  0  0
 66 67  1  0  0  0
 66158  1  0  0  0
 67 68  2  0  0  0
 67159  1  0  0  0
 68 69  1  0  0  0
 68160  1  0  0  0
 69 70  2  0  0  0
 69161  1  0  0  0
 71 72  1  0  0  0
 71162  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74 81  1  0  0  0
 74 75  1  0  0  0
 74163  1  0  0  0
 75 76  1  0  0  0
 75164  1  0  0  0
 75165  1  0  0  0
 76 77  2  0  0  0
 76 80  1  0  0  0
 77 78  1  0  0  0
 77166  1  0  0  0
 78 79  2  0  0  0
 79 80  1  0  0  0
 79167  1  0  0  0
 80168  1  0  0  0
 81 82  1  0  0  0
 81169  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 89  1  0  0  0
 84 85  1  0  0  0
 84170  1  0  0  0
 85 86  1  0  0  0
 85171  1  0  0  0
 85172  1  0  0  0
 86 87  1  0  0  0
 86173  1  0  0  0
 86174  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89175  1  0  0  0
M  END

>  <Chemical Name>
BUSERELIN

>  <PubChem CID>
50225

>  <Formula>
C60H86N16O13

>  <Molecular Weight>
1239.447000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6

>  <InChI Std. ID>
InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1

>  <InChI Key>
CUWODFFVMXJOKD-UVLQAERKSA-N

