Compound 383
  CheckMol                        TMF02:r0:m0
MF=C33H36N4O6 MW=584.67
 43 46  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.7471   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4349   -2.2295   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.6564   -0.1186   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.5260   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.6525   -1.2215   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9529    1.3638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.8897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.0436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    1.8381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -4.0320   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.7160   -5.3247   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.9769   -2.9054   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.0045   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.3407   -3.5102   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.4349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775   -6.0006   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333   -2.7513   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -7.4593   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.9259   -3.4865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535   -8.5621   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    6.5698   -8.0641   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.2185   -2.7276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -9.8548   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.7122   -9.5464   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2535   -7.3051   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112   -3.4628   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -1.2096   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993  -11.2185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856  -10.5426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -8.0403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980  -12.4282   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.6208   -7.2814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801  -12.4163   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    8.3487  -13.8512   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3045   -8.0166   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -5.7634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057  -13.8394   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.1154  -14.7288   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.7718  -14.3019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590  -14.2900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035  -16.2230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746  -13.2820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12 01  0  1  0  0
 11 13 02  0  1  0  0
 12 14 01  0  1  0  0
 13 15 01  0  1  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21 01  0  1  0  0
 19 22 02  0  1  0  0
 20 23  1  0  0  0  0
 21 24 01  0  1  0  0
 22 25 01  0  1  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34 01  0  1  0  0
 32 35 01  0  1  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38 01  0  1  0  0
 35 39 02  0  1  0  0
 35 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
  5  6 01  0  1  0  0
 14 15 02  0  1  0  0
 24 25 02  0  1  0  0
 38 39 01  0  1  0  0
M  END

2D Structure

Bilirubin

₹ 0.00 0.00

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Chemical Name - Bilirubin
Mol Weight - 584.671
Smiles - Cc1c(/C=C(C(C)=C2C=C)/NC2=O)[nH]c(Cc2c(CCC(O)=O)c(C)c(/C=C(/C(C=C)=C3C)NC3=O)[nH]2)c1CCC(O)=O

Property Name	Property Value
Mol Name	Bilirubin
Molweight	584.671
Monoisotopic Mass	584.263486
Clogp	3.7687
Clogs	-5.511
H Acceptors	10
H Donors	6
Total Surface Area	453.96
Relative Psa	0.28474
Polar Surface Area	164.38
Druglikeness	0.27029
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.4186
Molecular Flexibility	0.37615
Molecular Complexity	0.96528
Fragments	1
Non H Atoms	43
Non Ch Atoms	10
Electronegative Atoms	10
Rotatable Bonds	12
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	10
Sp3 Atoms	11
Amides	2
Aromatic Nitrogens	2
Acidic Oxygens	2
Smiles	Cc1c(/C=C(C(C)=C2C=C)/NC2=O)[nH]c(Cc2c(CCC(O)=O)c(C)c(/C=C(/C(C=C)=C3C)NC3=O)[nH]2)c1CCC(O)=O
InChIKey	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)
InChI	BPYKTIZUTYGOLE-UHFFFAOYSA-N

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1 — Bilirubin | 2 — Bilirubin