
 Gelliusine A

 69 74  0  0  0  0  0  0  0  0999 V2000
   -1.9026   -0.9057   -4.4376 C   0  0  0  0  0
   -1.9240   -1.3641   -3.1142 C   0  0  0  0  0
   -2.7064   -2.4884   -2.7745 C   0  0  0  0  0
   -3.4401   -3.1115   -3.7849 C   0  0  0  0  0
   -3.4320   -2.6723   -5.1154 C   0  0  0  0  0
   -2.6477   -1.5560   -5.4166 C   0  0  0  0  0
   -2.6013   -0.9176   -7.1987 Br  0  0  0  0  0
   -4.1094   -4.1628   -3.2084 N   0  0  0  0  0
   -3.8346   -4.2229   -1.8699 C   0  0  0  0  0
   -2.9503   -3.2041   -1.5504 C   0  0  0  0  0
   -2.3601   -2.8762   -0.1888 C   0  0  0  0  0
   -3.3345   -3.1555    0.9872 C   0  0  0  0  0
   -2.7968   -2.8057    2.3092 N   0  0  0  0  0
   -1.0590   -3.6753   -0.1132 C   0  0  0  0  0
    0.1858   -3.0315   -0.1303 C   0  0  0  0  0
    1.3929   -3.7404   -0.0456 C   0  0  0  0  0
    1.3662   -5.1475    0.0345 C   0  0  0  0  0
    0.1285   -5.7771    0.0554 C   0  0  0  0  0
   -1.0843   -5.0810   -0.0039 C   0  0  0  0  0
    0.3624   -7.1255    0.1272 N   0  0  0  0  0
    1.7107   -7.3934    0.1560 C   0  0  0  0  0
    2.3740   -6.1707    0.0882 C   0  0  0  0  0
    3.8596   -5.9384    0.0723 C   0  0  0  0  0
    4.3648   -5.3594   -1.2562 C   0  0  0  0  0
    5.7983   -5.0596   -1.1985 N   0  0  0  0  0
    2.2382   -8.8161    0.2139 C   0  0  0  0  0
    1.4282   -9.7061    1.2047 C   0  0  0  0  0
    2.0155  -11.0317    1.4399 N   0  0  0  0  0
    2.3036   -9.4262   -1.1728 C   0  0  0  0  0
    1.2676   -9.5726   -2.0813 C   0  0  0  0  0
    1.7593  -10.1717   -3.2083 N   0  0  0  0  0
    3.0956  -10.4492   -3.0567 C   0  0  0  0  0
    3.4700   -9.9884   -1.7934 C   0  0  0  0  0
    4.8128  -10.1519   -1.3920 C   0  0  0  0  0
    5.7267  -10.7641   -2.2582 C   0  0  0  0  0
    5.3149  -11.2110   -3.5100 C   0  0  0  0  0
    3.9934  -11.0643   -3.9389 C   0  0  0  0  0
    6.5706  -12.0378   -4.6609 Br  0  0  0  0  0
    0.2294   -1.6660   -0.2315 O   0  0  0  0  0
   -1.2970   -0.0384   -4.6870 H   0  0  0  0  0
   -1.3376   -0.8552   -2.3542 H   0  0  0  0  0
   -4.0125   -3.1793   -5.8784 H   0  0  0  0  0
   -4.7204   -4.7944   -3.7072 H   0  0  0  0  0
   -4.2860   -4.9923   -1.2588 H   0  0  0  0  0
   -2.1486   -1.7999   -0.1655 H   0  0  0  0  0
   -3.6299   -4.2106    1.0118 H   0  0  0  0  0
   -4.2548   -2.5793    0.8347 H   0  0  0  0  0
   -1.8977   -3.2727    2.4373 H   0  0  0  0  0
   -3.4166   -3.1653    3.0323 H   0  0  0  0  0
    2.3452   -3.2229   -0.0533 H   0  0  0  0  0
   -2.0235   -5.6238    0.0116 H   0  0  0  0  0
   -0.3694   -7.8212    0.1326 H   0  0  0  0  0
    4.3939   -6.8735    0.2778 H   0  0  0  0  0
    4.1083   -5.2560    0.8960 H   0  0  0  0  0
    3.8324   -4.4367   -1.5084 H   0  0  0  0  0
    4.1792   -6.0690   -2.0698 H   0  0  0  0  0
    5.9754   -4.3665   -0.4727 H   0  0  0  0  0
    6.0824   -4.6301   -2.0787 H   0  0  0  0  0
    3.2572   -8.7625    0.6181 H   0  0  0  0  0
    0.4051   -9.8516    0.8374 H   0  0  0  0  0
    1.3501   -9.1971    2.1726 H   0  0  0  0  0
    2.1449  -11.5024    0.5420 H   0  0  0  0  0
    1.3612  -11.6038    1.9707 H   0  0  0  0  0
    0.2267   -9.2864   -2.0286 H   0  0  0  0  0
    1.2212  -10.3830   -4.0387 H   0  0  0  0  0
    5.1443   -9.8058   -0.4171 H   0  0  0  0  0
    6.7588  -10.8826   -1.9391 H   0  0  0  0  0
    3.6735  -11.4106   -4.9159 H   0  0  0  0  0
    1.1578   -1.3836   -0.2570 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 33  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 37 68  1  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
Gelliusine A

>  <PubChem CID>
157833

>  <Formula>
C30H30Br2N6O

>  <Molecular Weight>
650.419000

>  <IUPAC Name>
2,6-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(C=C1Br)NC=C2C(CN)C3=C(C=C4C(=C3)NC(=C4CCN)C(CN)C5=CNC6=C5C=CC(=C6)Br)O

>  <Isomeric SMILES>
C1=CC2=C(C=C1Br)NC=C2C(CN)C3=C(C=C4C(=C3)NC(=C4CCN)C(CN)C5=CNC6=C5C=CC(=C6)Br)O

>  <InChI Std. ID>
InChI=1S/C30H30Br2N6O/c31-15-1-3-17-24(13-36-26(17)7-15)22(11-34)21-9-28-20(10-29(21)39)19(5-6-33)30(38-28)23(12-35)25-14-37-27-8-16(32)2-4-18(25)27/h1-4,7-10,13-14,22-23,36-39H,5-6,11-12,33-35H2

>  <InChI Key>
CYAJKOUHPRYFRD-UHFFFAOYSA-N

