
 CHEMBL41098

 94103  0  0  0  0  0  0  0  0999 V2000
   -8.8965    5.9257    6.3801 C   0  0  0  0  0
   -8.6791    4.5057    6.1226 N   0  0  0  0  0
   -9.6652    3.9654    5.1869 C   0  0  0  0  0
   -9.4841    2.4520    5.0066 C   0  0  0  0  0
   -7.9933    2.0471    4.8023 C   0  0  0  0  0
   -7.7743    0.5555    4.5564 C   0  0  0  0  0
   -8.2756   -0.1187    5.8332 C   0  0  0  0  0
   -9.0506   -1.0709    5.8293 O   0  0  0  0  0
   -7.6264    0.4076    7.1252 C   0  0  0  0  0
   -7.4995    1.9514    7.2180 C   0  0  0  0  0
   -7.0553    2.6241    5.8802 C   0  0  0  0  0
   -7.2756    4.1882    5.7563 C   0  0  0  0  0
   -6.8318    4.7079    4.3067 C   0  0  0  0  0
   -7.0637    3.7388    3.1631 C   0  0  0  0  0
   -7.5871    2.4983    3.4603 C   0  0  0  0  0
   -7.7568    1.4589    2.5668 C   0  0  0  0  0
   -7.4451    1.6585    1.2486 C   0  0  0  0  0
   -6.9305    2.9070    0.8727 C   0  0  0  0  0
   -6.7303    3.9415    1.8260 C   0  0  0  0  0
   -7.5839    0.6750    0.3230 O   0  0  0  0  0
   -8.1885    0.3033    3.1988 O   0  0  0  0  0
   -5.6228    2.2823    5.6226 N   0  0  0  0  0
   -4.5823    2.7237    6.4239 C   0  0  0  0  0
   -4.7391    3.3533    7.4620 O   0  0  0  0  0
   -3.2047    2.3247    5.9239 C   0  0  0  0  0
   -2.7616    3.3353    4.4809 S   0  0  0  0  0
   -0.9418    2.5290    3.9524 S   0  0  0  0  0
   -1.4576    1.0493    3.0316 C   0  0  0  0  0
   -0.2524    0.3526    2.4202 C   0  0  0  0  0
   -0.1959    0.2067    1.2042 O   0  0  0  0  0
    0.6680   -0.1034    3.3583 N   0  0  0  0  0
    2.0971   -1.0829    3.3535 C   0  0  0  0  0
    3.0821   -2.6952    3.5208 C   0  0  0  0  0
    3.2296   -3.5395    4.8161 C   0  0  0  0  0
    3.2647   -2.7173    6.0752 C   0  0  0  0  0
    3.9883   -3.0111    7.0256 O   0  0  0  0  0
    2.2650   -1.5690    6.1409 C   0  0  0  0  0
    2.1656   -0.8524    4.7698 C   0  0  0  0  0
    3.6427   -0.2160    4.5188 C   0  0  0  0  0
    4.0865    0.2788    3.0523 C   0  0  0  0  0
    3.7985   -0.7015    1.9421 N   0  0  0  0  0
    2.3441   -0.9161    1.9229 C   0  0  0  0  0
    1.3243   -2.1872    1.6350 C   0  0  0  0  0
    0.5259   -2.6827    3.0288 C   0  0  0  0  0
    0.9479   -2.1279    4.3868 C   0  0  0  0  0
    0.3654   -2.5413    5.5510 C   0  0  0  0  0
   -0.6612   -3.4594    5.4912 C   0  0  0  0  0
   -1.0968   -3.9758    4.2484 C   0  0  0  0  0
   -0.5062   -3.6070    3.0148 C   0  0  0  0  0
   -1.2463   -3.9242    6.6327 O   0  0  0  0  0
    0.9870   -2.0450    6.6468 O   0  0  0  0  0
    4.2692   -0.1915    0.6558 C   0  0  0  0  0
   -9.8950    6.0849    6.8029 H   0  0  0  0  0
   -8.8087    6.5406    5.4793 H   0  0  0  0  0
   -8.1848    6.2977    7.1255 H   0  0  0  0  0
   -9.6175    4.4740    4.2166 H   0  0  0  0  0
  -10.6772    4.1379    5.5743 H   0  0  0  0  0
   -9.9016    1.9505    5.8878 H   0  0  0  0  0
  -10.1078    2.1245    4.1639 H   0  0  0  0  0
   -6.7068    0.2776    4.5533 H   0  0  0  0  0
   -6.6321   -0.0486    7.1919 H   0  0  0  0  0
   -8.2151    0.0482    7.9766 H   0  0  0  0  0
   -8.4687    2.3432    7.5455 H   0  0  0  0  0
   -6.8111    2.1930    8.0345 H   0  0  0  0  0
   -6.6320    4.6901    6.4887 H   0  0  0  0  0
   -7.3174    5.6611    4.0730 H   0  0  0  0  0
   -5.7540    4.9091    4.3488 H   0  0  0  0  0
   -6.6606    3.0788   -0.1673 H   0  0  0  0  0
   -6.3023    4.8871    1.4998 H   0  0  0  0  0
   -7.9800   -0.0874    0.7864 H   0  0  0  0  0
   -5.3564    2.1236    4.6534 H   0  0  0  0  0
   -3.2236    1.2636    5.6561 H   0  0  0  0  0
   -2.4789    2.4767    6.7281 H   0  0  0  0  0
   -2.1373    1.3377    2.2232 H   0  0  0  0  0
   -1.9682    0.3435    3.6938 H   0  0  0  0  0
    0.4223    0.2528    4.2785 H   0  0  0  0  0
    4.1280   -2.4234    3.3202 H   0  0  0  0  0
    2.8774   -3.4211    2.7297 H   0  0  0  0  0
    4.1679   -4.1053    4.7547 H   0  0  0  0  0
    2.4326   -4.2861    4.8994 H   0  0  0  0  0
    2.6313   -0.8536    6.8878 H   0  0  0  0  0
    3.7030    0.6712    5.1647 H   0  0  0  0  0
    4.4382   -0.8843    4.8715 H   0  0  0  0  0
    3.5898    1.2376    2.8487 H   0  0  0  0  0
    5.1657    0.4713    3.0883 H   0  0  0  0  0
    1.9419   -0.0303    1.4348 H   0  0  0  0  0
    0.5546   -1.9067    0.9105 H   0  0  0  0  0
    1.8455   -3.0319    1.1711 H   0  0  0  0  0
   -1.9029   -4.7088    4.2466 H   0  0  0  0  0
   -0.8609   -4.0435    2.0862 H   0  0  0  0  0
   -0.7456   -3.5424    7.3785 H   0  0  0  0  0
    5.3593   -0.0869    0.6660 H   0  0  0  0  0
    3.8352    0.7844    0.4084 H   0  0  0  0  0
    4.0211   -0.8935   -0.1474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  4 59  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 21  1  0  0  0
  6  7  1  0  0  0
  6 60  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 61  1  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 65  1  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 13 67  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 68  1  0  0  0
 19 69  1  0  0  0
 20 70  1  0  0  0
 22 23  1  0  0  0
 22 71  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 72  1  0  0  0
 25 73  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 28 75  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 32 38  1  0  0  0
 32 42  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 77  1  0  0  0
 33 78  1  0  0  0
 34 35  1  0  0  0
 34 79  1  0  0  0
 34 80  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 51  1  0  0  0
 37 81  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 82  1  0  0  0
 39 83  1  0  0  0
 40 41  1  0  0  0
 40 84  1  0  0  0
 40 85  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 42 43  1  0  0  0
 42 86  1  0  0  0
 43 44  1  0  0  0
 43 87  1  0  0  0
 43 88  1  0  0  0
 44 49  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 46 51  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48 89  1  0  0  0
 49 90  1  0  0  0
 50 91  1  0  0  0
 52 92  1  0  0  0
 52 93  1  0  0  0
 52 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41098

>  <PubChem CID>
44287020

>  <Formula>
C38H42N4O8S2

>  <Molecular Weight>
746.894000

>  <IUPAC Name>
N-[(4R,4aS,7aR,12bR)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-2-[[2-[[(4R,4aS,7aR,12bR)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]amino]-2-oxoethyl]disulfanyl]acetamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)NC(=O)CSSCC(=O)NC67CCC(=O)C8C69CCN(C7CC1=C9C(=C(C=C1)O)O8)C

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)NC(=O)CSSCC(=O)N[C@@]67CCC(=O)[C@H]8[C@@]69CCN([C@@H]7CC1=C9C(=C(C=C1)O)O8)C

>  <InChI Std. ID>
InChI=1S/C38H42N4O8S2/c1-41-13-11-35-29-19-3-5-21(43)31(29)49-33(35)23(45)7-9-37(35,25(41)15-19)39-27(47)17-51-52-18-28(48)40-38-10-8-24(46)34-36(38)12-14-42(2)26(38)16-20-4-6-22(44)32(50-34)30(20)36/h3-6,25-26,33-34,43-44H,7-18H2,1-2H3,(H,39,47)(H,40,48)/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1

>  <InChI Key>
AJDLRTLLEAPIOA-ZQUSMLRHSA-N

