
 bromocriptine

 83 89  0  0  0  0  0  0  0  0999 V2000
    2.4548   -0.7094    1.0670 C   0  0  0  0  0
    3.1183   -1.1730   -0.2287 C   0  0  0  0  0
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    7.3915   -1.0093    1.3432 N   0  0  0  0  0
    8.3030   -2.0676    1.7190 C   0  0  0  0  0
    9.4821   -1.3246    2.3271 C   0  0  0  0  0
    9.5319   -0.0331    1.5092 C   0  0  0  0  0
    8.0526    0.2979    1.2913 C   0  0  0  0  0
    7.7185    1.0235   -0.0317 C   0  0  0  0  0
    6.3015    1.1085   -0.2151 N   0  0  0  0  0
    5.9540    2.4437   -0.2819 C   0  0  0  0  0
    4.8325    2.9146   -0.1622 O   0  0  0  0  0
    7.2454    3.2222   -0.5703 C   0  0  0  0  0
    8.2499    2.3430   -0.0565 O   0  0  0  0  0
    7.4836    3.3929   -2.0990 C   0  0  0  0  0
    6.3664    4.1585   -2.8151 C   0  0  0  0  0
    8.8343    4.0689   -2.3796 C   0  0  0  0  0
    7.2769    4.5061    0.1141 N   0  0  0  0  0
    7.4925    4.6546    1.4699 C   0  0  0  0  0
    7.8174    3.7306    2.2088 O   0  0  0  0  0
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    8.3274    8.3205    2.2251 N   0  0  0  0  0
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    9.4265    8.5395    4.5767 C   0  0  0  0  0
    9.0896    8.4574    6.0317 C   0  0  0  0  0
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    8.9106    8.5291    8.2528 N   0  0  0  0  0
    7.8115    7.8228    7.8149 C   0  0  0  0  0
    6.7476    7.2188    8.4894 C   0  0  0  0  0
    5.7848    6.5634    7.7028 C   0  0  0  0  0
    5.8818    6.5121    6.3058 C   0  0  0  0  0
    6.9545    7.1206    5.6488 C   0  0  0  0  0
    7.9138    7.7759    6.4338 C   0  0  0  0  0
    7.2562    7.1471    4.2035 C   0  0  0  0  0
    6.8620    6.1434    3.3989 C   0  0  0  0  0
   11.2625    9.8858    7.3143 Br  0  0  0  0  0
    9.3384    9.2569    1.7526 C   0  0  0  0  0
    8.2019    0.3022   -1.1455 O   0  0  0  0  0
    3.1582   -0.7274    1.9046 H   0  0  0  0  0
    1.6239   -1.3728    1.3328 H   0  0  0  0  0
    2.0576    0.3061    0.9699 H   0  0  0  0  0
    3.5061   -2.1827   -0.0655 H   0  0  0  0  0
    1.5817   -0.3344   -1.5368 H   0  0  0  0  0
    1.2861   -2.0124   -1.0496 H   0  0  0  0  0
    2.5175   -1.6539   -2.2659 H   0  0  0  0  0
    3.8147    0.7045   -1.0143 H   0  0  0  0  0
    4.7174   -0.6754   -1.5965 H   0  0  0  0  0
    4.9584    0.4789    1.2364 H   0  0  0  0  0
    7.8229   -2.7686    2.4081 H   0  0  0  0  0
    8.5933   -2.6050    0.8090 H   0  0  0  0  0
    9.2761   -1.0906    3.3782 H   0  0  0  0  0
   10.4116   -1.8978    2.2767 H   0  0  0  0  0
   10.0625    0.7700    2.0293 H   0  0  0  0  0
   10.0474   -0.2223    0.5610 H   0  0  0  0  0
    7.6769    0.8739    2.1467 H   0  0  0  0  0
    7.5331    2.4002   -2.5638 H   0  0  0  0  0
    6.2448    5.1725   -2.4229 H   0  0  0  0  0
    5.4087    3.6371   -2.7253 H   0  0  0  0  0
    6.5878    4.2436   -3.8849 H   0  0  0  0  0
    8.8482    5.1041   -2.0211 H   0  0  0  0  0
    9.0394    4.0884   -3.4553 H   0  0  0  0  0
    9.6571    3.5311   -1.8971 H   0  0  0  0  0
    6.6840    5.2125   -0.2996 H   0  0  0  0  0
    6.4367    6.5174    1.3783 H   0  0  0  0  0
    8.7152    6.9995    0.6223 H   0  0  0  0  0
    9.4252    6.4983    2.1532 H   0  0  0  0  0
    7.5072    9.2332    3.8804 H   0  0  0  0  0
    9.8725    9.5185    4.3667 H   0  0  0  0  0
   10.1666    7.7674    4.3349 H   0  0  0  0  0
    9.1240    8.7320    9.2183 H   0  0  0  0  0
    6.6621    7.2458    9.5702 H   0  0  0  0  0
    4.9422    6.0781    8.1914 H   0  0  0  0  0
    5.1124    5.9950    5.7390 H   0  0  0  0  0
    6.2754    5.3092    3.7720 H   0  0  0  0  0
    9.3125    9.3268    0.6594 H   0  0  0  0  0
   10.3533    8.9675    2.0457 H   0  0  0  0  0
    9.1379   10.2668    2.1286 H   0  0  0  0  0
    7.4287    0.1938   -1.7197 H   0  0  0  0  0
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M  END

>  <Chemical Name>
bromocriptine

>  <PubChem CID>
31101

>  <Formula>
C32H40BrN5O5

>  <Molecular Weight>
654.606000

>  <IUPAC Name>


>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O

>  <InChI Std. ID>
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

>  <InChI Key>
OZVBMTJYIDMWIL-AYFBDAFISA-N

