
 GalB2

323326  0  0  0  0  0  0  0  0999 V2000
   10.1909   35.1476    3.4049 C   0  0  0  0  0
   10.3950   34.3099    2.1528 C   0  0  0  0  0
   10.6971   32.8512    2.4962 C   0  0  0  0  0
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   11.4186   29.7269    0.3008 C   0  0  0  0  0
   11.6593   28.2522    0.6275 C   0  0  0  0  0
   11.8996   27.4361   -0.6438 C   0  0  0  0  0
   12.1104   25.9548   -0.3262 C   0  0  0  0  0
   12.3568   25.1444   -1.6000 C   0  0  0  0  0
   12.5398   23.6581   -1.2893 C   0  0  0  0  0
   12.8010   22.8519   -2.5631 C   0  0  0  0  0
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   13.2669   20.5596   -3.5207 C   0  0  0  0  0
   13.4261   19.0751   -3.2044 C   0  0  0  0  0
   13.9051   18.3007   -4.4148 C   0  0  0  0  0
   13.1165   17.7305   -5.1673 O   0  0  0  0  0
   15.2415   18.2622   -4.6935 N   0  0  0  0  0
   16.3379   18.7651   -3.8897 C   0  0  0  0  0
   16.7610   17.7581   -2.8208 C   0  0  0  0  0
   17.6812   18.4082   -1.7864 C   0  0  0  0  0
   18.0341   17.4326   -0.6571 C   0  0  0  0  0
   18.8100   18.1069    0.4875 C   0  0  0  0  0
   17.9455   19.1493    1.2319 C   0  0  0  0  0
   18.0438   20.3395    0.8978 O   0  0  0  0  0
   16.9594   18.8922    2.1241 N   0  0  0  0  0
   16.4539   17.7432    2.8976 C   0  0  0  0  0
   16.0778   16.5071    2.0810 C   0  0  0  0  0
   15.2418   15.4959    2.8769 C   0  0  0  0  0
   14.8570   14.2942    2.0094 C   0  0  0  0  0
   14.0608   13.2642    2.8093 C   0  0  0  0  0
   13.7392   12.1185    1.9694 N   0  0  0  0  0
   17.3836   17.4260    4.0683 C   0  0  0  0  0
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   16.7297   17.2424    5.2314 O   0  0  0  0  0
   19.4295   17.1220    1.3614 N   0  0  0  0  0
   20.6690   16.5721    1.3682 C   0  0  0  0  0
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   21.8355   17.0854    0.4992 C   0  0  0  0  0
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   22.7768   16.3524   -3.2066 C   0  0  0  0  0
   24.1111   16.3391   -3.9511 C   0  0  0  0  0
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   22.1182   18.5078    0.7005 N   0  0  0  0  0
   22.9023   19.1512    1.6061 C   0  0  0  0  0
   22.7851   20.3806    1.6649 O   0  0  0  0  0
   23.8606   18.4286    2.5818 C   0  0  0  0  0
   23.0545   17.7375    3.6912 C   0  0  0  0  0
   23.8584   17.4715    4.9693 C   0  0  0  0  0
   24.6191   16.1462    4.9230 C   0  0  0  0  0
   25.4119   15.9212    6.2082 C   0  0  0  0  0
   26.0992   14.6359    6.1706 N   0  0  0  0  0
   24.7816   17.5240    1.8956 N   0  0  0  0  0
   25.9567   17.7723    1.2570 C   0  0  0  0  0
   26.3361   16.9147    0.4518 O   0  0  0  0  0
   26.7773   19.0675    1.4307 C   0  0  0  0  0
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   26.6048   21.4617    1.3790 C   0  0  0  0  0
   26.5161   21.0160    2.8294 C   0  0  0  0  0
   26.8668   19.6022    2.7938 N   0  0  0  0  0
   27.5401   19.0257    3.8521 C   0  0  0  0  0
   27.6162   19.5747    4.9559 O   0  0  0  0  0
   28.2041   17.6621    3.6192 C   0  0  0  0  0
   28.8857   17.2475    4.8334 N   0  0  0  0  0
   29.7428   16.1747    4.8631 C   0  0  0  0  0
   30.0352   15.5502    3.8451 O   0  0  0  0  0
   30.3676   15.8768    6.2492 C   0  0  0  0  0
   29.2683   15.5460    7.2787 C   0  0  0  0  0
   29.7642   15.3387    8.7264 C   0  0  0  0  0
   30.4337   16.5882    9.2991 C   0  0  0  0  0
   28.5878   14.9276    9.6171 C   0  0  0  0  0
   31.3192   14.7672    6.1723 N   0  0  0  0  0
   32.5610   14.6477    5.6459 C   0  0  0  0  0
   33.1318   13.5733    5.8759 O   0  0  0  0  0
   33.2275   15.7292    4.7440 C   0  0  0  0  0
   33.4279   17.0724    5.4650 C   0  0  0  0  0
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   33.5640   18.5619    3.4019 C   0  0  0  0  0
   34.4963   19.3454    5.5840 C   0  0  0  0  0
   34.5500   15.1826    4.3889 N   0  0  0  0  0
   34.9140   14.3050    3.4184 C   0  0  0  0  0
   36.0219   13.7646    3.5413 O   0  0  0  0  0
   34.0988   14.0637    2.1336 C   0  0  0  0  0
   32.7045   13.4701    2.3657 C   0  0  0  0  0
   32.2444   12.6719    1.1630 C   0  0  0  0  0
   32.5066   11.2961    1.0895 C   0  0  0  0  0
   32.1370   10.5671   -0.0413 C   0  0  0  0  0
   31.5104   11.2101   -1.1011 C   0  0  0  0  0
   31.2383   12.5729   -1.0471 C   0  0  0  0  0
   31.6046   13.3029    0.0860 C   0  0  0  0  0
   31.1775   10.4615   -2.1909 O   0  0  0  0  0
   34.0865   15.2831    1.3150 N   0  0  0  0  0
   35.0869   15.7296    0.4904 C   0  0  0  0  0
   34.9261   16.7689   -0.1492 O   0  0  0  0  0
   36.3668   14.8916    0.3925 C   0  0  0  0  0
   37.4543   15.5838   -0.2733 N   0  0  0  0  0
   38.7992   15.3999   -0.1526 C   0  0  0  0  0
   39.5470   16.0767   -0.8641 O   0  0  0  0  0
   39.4091   14.4665    0.9255 C   0  0  0  0  0
   39.3465   15.1283    2.2983 C   0  0  0  0  0
   38.8043   13.1356    0.9493 N   0  0  0  0  0
   39.0754   12.0455    0.1767 C   0  0  0  0  0
   38.2065   11.1731    0.1012 O   0  0  0  0  0
   40.4627   11.8234   -0.4538 C   0  0  0  0  0
   40.8862   12.8393   -1.5129 C   0  0  0  0  0
   41.7610   12.1889   -2.4436 O   0  0  0  0  0
   41.4283   11.6957    0.6554 N   0  0  0  0  0
   41.9095   10.4947    1.1037 C   0  0  0  0  0
   41.8011   10.2401    2.3063 O   0  0  0  0  0
   42.5121    9.4516    0.1310 C   0  0  0  0  0
   41.4464    8.4363   -0.2697 C   0  0  0  0  0
   41.5225    7.2327    0.6394 C   0  0  0  0  0
   41.9192    6.1367    0.2586 O   0  0  0  0  0
   41.1334    7.4264    1.9295 N   0  0  0  0  0
   43.1296   10.1278   -1.0169 N   0  0  0  0  0
   44.3545   10.7404   -1.0395 C   0  0  0  0  0
   44.4463   11.8001   -1.6694 O   0  0  0  0  0
   45.5621   10.2038   -0.2308 C   0  0  0  0  0
   45.5051   10.6719    1.2396 C   0  0  0  0  0
   46.6699   10.2171    2.1451 C   0  0  0  0  0
   48.0182   10.7761    1.6987 C   0  0  0  0  0
   46.3928   10.6352    3.5928 C   0  0  0  0  0
   45.6714    8.7470   -0.3581 N   0  0  0  0  0
   46.8199    8.0720   -0.6320 C   0  0  0  0  0
   47.0990    7.1673    0.1664 O   0  0  0  0  0
   47.6303    8.2147   -1.9526 C   0  0  0  0  0
   47.5576    9.4928   -2.8055 C   0  0  0  0  0
   48.5548   10.5920   -2.4545 C   0  0  0  0  0
   47.7870    9.1309   -4.1807 O   0  0  0  0  0
   49.0206    7.8404   -1.6298 N   0  0  0  0  0
   49.5710    6.5914   -1.5720 C   0  0  0  0  0
   50.5219    6.4365   -0.7984 O   0  0  0  0  0
   49.1015    5.4291   -2.4673 C   0  0  0  0  0
   47.7619    4.8142   -2.0430 C   0  0  0  0  0
   47.4695    3.5400   -2.7798 C   0  0  0  0  0
   46.7582    3.4221   -3.9585 C   0  0  0  0  0
   46.7342    2.1017   -4.3162 N   0  0  0  0  0
   47.4113    1.3463   -3.3884 C   0  0  0  0  0
   47.6387   -0.0338   -3.3438 C   0  0  0  0  0
   48.3679   -0.5347   -2.2618 C   0  0  0  0  0
   48.8501    0.3129   -1.2674 C   0  0  0  0  0
   48.6160    1.6912   -1.3290 C   0  0  0  0  0
   47.8813    2.2214   -2.4089 C   0  0  0  0  0
   49.1271    5.8880   -3.8598 N   0  0  0  0  0
   50.2302    5.9863   -4.6648 C   0  0  0  0  0
   50.1440    6.6710   -5.6860 O   0  0  0  0  0
   51.5255    5.2663   -4.2649 C   0  0  0  0  0
   51.4117    3.8244   -4.5356 N   0  0  0  0  0
   52.5736    3.1122   -4.0234 C   0  0  0  0  0
    9.9662   36.1841    3.1346 H   0  0  0  0  0
   11.0909   35.1466    4.0281 H   0  0  0  0  0
    9.3579   34.7641    4.0027 H   0  0  0  0  0
   11.2189   34.7338    1.5670 H   0  0  0  0  0
    9.4931   34.3662    1.5321 H   0  0  0  0  0
    9.8662   32.4312    3.0760 H   0  0  0  0  0
   11.5916   32.7991    3.1287 H   0  0  0  0  0
   11.7595   32.4277    0.6646 H   0  0  0  0  0
   10.0292   32.0883    0.5888 H   0  0  0  0  0
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   10.5485   29.8177   -0.3608 H   0  0  0  0  0
   10.7923   27.8494    1.1651 H   0  0  0  0  0
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   12.7783   27.8282   -1.1704 H   0  0  0  0  0
   11.0423   27.5470   -1.3189 H   0  0  0  0  0
   11.2287   25.5624    0.1949 H   0  0  0  0  0
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M  END

>  <Chemical Name>
GalB2

>  <PubChem CID>
24760995

>  <Formula>
C104H173N23O23

>  <Molecular Weight>
2113.666000

>  <IUPAC Name>


>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CNC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C104H173N23O23/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-42-86(132)110-50-33-29-39-74(95(140)120-76(104(149)150)40-28-32-49-107)118-93(138)73(37-26-30-47-105)117-94(139)75(38-27-31-48-106)119-102(147)84-41-34-51-127(84)89(135)61-113-92(137)77(52-63(2)3)121-96(141)78(53-64(4)5)122-98(143)80(55-68-43-45-70(130)46-44-68)115-88(134)60-112-91(136)66(8)114-101(146)83(62-128)125-99(144)82(57-85(108)131)123-97(142)79(54-65(6)7)124-103(148)90(67(9)129)126-100(145)81(116-87(133)59-109-10)56-69-58-111-72-36-25-24-35-71(69)72/h24-25,35-36,43-46,58,63-67,73-84,90,109,111,128-130H,11-23,26-34,37-42,47-57,59-62,105-107H2,1-10H3,(H2,108,131)(H,110,132)(H,112,136)(H,113,137)(H,114,146)(H,115,134)(H,116,133)(H,117,139)(H,118,138)(H,119,147)(H,120,140)(H,121,141)(H,122,143)(H,123,142)(H,124,148)(H,125,144)(H,126,145)(H,149,150)/t66-,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,90-/m0/s1

>  <InChI Key>
DWLPZUABYQBJIQ-CMDPNKGGSA-N

