
 Caracurine V

 84 96  0  0  0  0  0  0  0  0999 V2000
    5.0502    5.8696    2.9356 C   0  0  0  0  0
    4.7147    4.3833    2.7890 C   0  0  0  0  0
    5.7758    3.5628    3.3941 N   0  0  0  0  0
    6.4341    2.6391    2.3953 C   0  0  0  0  0
    7.4128    3.3730    1.4586 C   0  0  0  0  0
    7.4860    3.1996    0.1380 C   0  0  0  0  0
    7.9441    4.3048   -0.7599 C   0  0  0  0  0
    9.0248    5.0981   -0.2739 O   0  0  0  0  0
    8.7012    6.3620    0.3793 C   0  0  0  0  0
    8.3817    6.0559    1.8594 C   0  0  0  0  0
    7.9352    4.6058    2.1035 C   0  0  0  0  0
    8.1198    4.2582    3.5934 C   0  0  0  0  0
    6.7193    4.4936    4.1106 C   0  0  0  0  0
    6.3616    5.9700    3.7418 C   0  0  0  0  0
    7.5907    6.8323    2.9987 C   0  0  0  0  0
    7.0415    8.1977    2.9926 N   0  0  0  0  0
    7.7126    9.3843    2.5001 C   0  0  0  0  0
    7.5312    9.6255    0.9956 C   0  0  0  0  0
    8.2112   11.0077    0.6912 C   0  0  0  0  0
    7.9759   11.3819   -0.7875 C   0  0  0  0  0
    9.2127   10.7850   -1.4687 C   0  0  0  0  0
    9.3684    9.2590   -1.0292 C   0  0  0  0  0
    8.0471    8.7422   -0.2248 C   0  0  0  0  0
    7.8424    7.2673   -0.4350 N   0  0  0  0  0
    8.3703    7.2675   -1.8388 C   0  0  0  0  0
    7.9586    6.4335   -2.8714 C   0  0  0  0  0
    8.6422    6.4606   -4.0968 C   0  0  0  0  0
    9.6903    7.3600   -4.3125 C   0  0  0  0  0
   10.0049    8.3000   -3.3397 C   0  0  0  0  0
    9.3062    8.2693   -2.1379 C   0  0  0  0  0
   10.7312    9.1913   -0.3138 C   0  0  0  0  0
   11.4366   10.4992   -0.6827 C   0  0  0  0  0
   10.4257   11.5231   -0.9837 N   0  0  0  0  0
   10.1773   12.4902    0.1388 C   0  0  0  0  0
    9.2918   11.9053    1.2560 C   0  0  0  0  0
    9.7364   11.8321    2.5264 C   0  0  0  0  0
    9.3248   10.8043    3.5441 C   0  0  0  0  0
    9.0481    9.5104    2.9715 O   0  0  0  0  0
    6.5592    8.2374    4.3670 C   0  0  0  0  0
    6.4976    9.3029    5.2533 C   0  0  0  0  0
    6.0905    9.0853    6.5812 C   0  0  0  0  0
    5.6882    7.8169    7.0143 C   0  0  0  0  0
    5.7048    6.7450    6.1334 C   0  0  0  0  0
    6.1643    6.9653    4.8411 C   0  0  0  0  0
    4.2091    6.3708    3.4314 H   0  0  0  0  0
    5.1541    6.3325    1.9470 H   0  0  0  0  0
    4.5437    4.1474    1.7306 H   0  0  0  0  0
    3.7719    4.1662    3.3029 H   0  0  0  0  0
    5.6605    2.1129    1.8223 H   0  0  0  0  0
    6.9735    1.8618    2.9496 H   0  0  0  0  0
    6.9538    2.3772   -0.3329 H   0  0  0  0  0
    7.0485    4.9013   -0.9551 H   0  0  0  0  0
    8.2785    3.8501   -1.6982 H   0  0  0  0  0
    9.6824    6.8498    0.4230 H   0  0  0  0  0
    9.4137    6.0488    2.2578 H   0  0  0  0  0
    6.9374    4.9886    1.8618 H   0  0  0  0  0
    8.8587    4.8791    4.1107 H   0  0  0  0  0
    8.4731    3.2332    3.7648 H   0  0  0  0  0
    6.6609    4.2913    5.1834 H   0  0  0  0  0
    8.3946    6.8979    3.7610 H   0  0  0  0  0
    7.1344   10.2264    2.9044 H   0  0  0  0  0
    6.4433    9.7284    0.8535 H   0  0  0  0  0
    9.0890   10.3793    0.7149 H   0  0  0  0  0
    7.0407   10.9822   -1.1950 H   0  0  0  0  0
    7.8829   12.4629   -0.9488 H   0  0  0  0  0
    9.1401   10.8940   -2.5560 H   0  0  0  0  0
    7.2354    9.0501   -0.9139 H   0  0  0  0  0
    7.1156    5.7651   -2.7661 H   0  0  0  0  0
    8.3529    5.7722   -4.8871 H   0  0  0  0  0
   10.2291    7.3515   -5.2557 H   0  0  0  0  0
   10.7730    9.0446   -3.5237 H   0  0  0  0  0
   11.3452    8.3357   -0.6166 H   0  0  0  0  0
   10.6261    9.1170    0.7739 H   0  0  0  0  0
   12.0248   10.3369   -1.5941 H   0  0  0  0  0
   12.1480   10.8090    0.0905 H   0  0  0  0  0
   11.1372   12.8434    0.5305 H   0  0  0  0  0
    9.6930   13.3853   -0.2707 H   0  0  0  0  0
   10.5942   12.4378    2.8110 H   0  0  0  0  0
    8.5115   11.1904    4.1634 H   0  0  0  0  0
   10.1766   10.6519    4.2163 H   0  0  0  0  0
    6.7836   10.3076    4.9819 H   0  0  0  0  0
    6.0941    9.9133    7.2872 H   0  0  0  0  0
    5.3643    7.6704    8.0418 H   0  0  0  0  0
    5.3795    5.7607    6.4586 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 44  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 62  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 66  1  0  0  0
 22 30  1  0  0  0
 22 31  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 27 28  2  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 29 30  2  0  0  0
 29 71  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 31 73  1  0  0  0
 32 33  1  0  0  0
 32 74  1  0  0  0
 32 75  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 76  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 78  1  0  0  0
 37 38  1  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 81  1  0  0  0
 41 42  2  0  0  0
 41 82  1  0  0  0
 42 43  1  0  0  0
 42 83  1  0  0  0
 43 44  2  0  0  0
 43 84  1  0  0  0
M  END

>  <Chemical Name>
Caracurine V

>  <PubChem CID>
168927

>  <Formula>
C38H40N4O2

>  <Molecular Weight>
584.764000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61

>  <Isomeric SMILES>
C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1

>  <InChI Key>
CIRUUTNLDXXBKU-HCKBHOMASA-N

