
 CHEMBL143012

 74 78  0  0  0  0  0  0  0  0999 V2000
    1.6303    5.5322   -3.3365 C   0  0  0  0  0
    1.1479    4.2388   -2.6664 C   0  0  0  0  0
   -0.0501    4.4838   -1.7437 C   0  0  0  0  0
    0.7323    3.2500   -3.7662 C   0  0  0  0  0
    2.2277    3.5757   -1.9588 O   0  0  0  0  0
    2.8632    4.2019   -0.9444 C   0  0  0  0  0
    2.5921    5.2982   -0.4834 O   0  0  0  0  0
    3.9087    3.4368   -0.5361 N   0  0  0  0  0
    4.8171    3.8597    0.5077 C   0  0  0  0  0
    5.5880    5.1328    0.1666 C   0  0  0  0  0
    6.9789    4.9181    0.7338 C   0  0  0  0  0
    7.2143    5.4542    2.1022 C   0  0  0  0  0
    7.7608    4.7687    3.1720 C   0  0  0  0  0
    8.0741    3.3047    3.0948 C   0  0  0  0  0
    8.2214    2.8730    1.6122 C   0  0  0  0  0
    7.1461    3.4708    0.7808 N   0  0  0  0  0
    5.9152    2.8221    0.7115 C   0  0  0  0  0
    5.7347    1.6175    0.8199 O   0  0  0  0  0
    9.6444    3.1548    1.0907 C   0  0  0  0  0
   10.6402    3.0977    1.8072 O   0  0  0  0  0
    9.7349    3.2897   -0.2813 N   0  0  0  0  0
   11.0083    3.5147   -0.9841 C   0  0  0  0  0
   10.8601    2.9558   -2.4198 C   0  0  0  0  0
   12.1131    2.9691   -3.2597 C   0  0  0  0  0
   13.0042    1.8889   -3.2276 C   0  0  0  0  0
   14.1628    1.9053   -4.0070 C   0  0  0  0  0
   14.4481    3.0047   -4.8147 C   0  0  0  0  0
   13.5699    4.0847   -4.8536 C   0  0  0  0  0
   12.4037    4.0632   -4.0881 C   0  0  0  0  0
   11.4023    4.9990   -0.9943 C   0  0  0  0  0
   11.6972    5.5489    0.3704 C   0  0  0  0  0
   12.7690    5.5069    0.9521 O   0  0  0  0  0
   10.6244    6.1554    0.9222 O   0  0  0  0  0
    8.0019    5.7088    4.2094 C   0  0  0  0  0
    8.5797    5.6333    5.4911 C   0  0  0  0  0
    8.7146    6.7993    6.2535 C   0  0  0  0  0
    8.2756    8.0259    5.7605 C   0  0  0  0  0
    7.6886    8.1257    4.4957 C   0  0  0  0  0
    7.5696    6.9522    3.7410 C   0  0  0  0  0
    7.0680    6.7648    2.4708 N   0  0  0  0  0
    2.5152    5.3423   -3.9546 H   0  0  0  0  0
    1.9201    6.2926   -2.6053 H   0  0  0  0  0
    0.8502    5.9683   -3.9695 H   0  0  0  0  0
    0.1564    5.2668   -1.0077 H   0  0  0  0  0
   -0.2984    3.5777   -1.1798 H   0  0  0  0  0
   -0.9337    4.7947   -2.3115 H   0  0  0  0  0
    1.5700    3.0476   -4.4442 H   0  0  0  0  0
   -0.1055    3.6311   -4.3598 H   0  0  0  0  0
    0.4431    2.2847   -3.3354 H   0  0  0  0  0
    3.9535    2.4898   -0.8936 H   0  0  0  0  0
    4.2630    3.9712    1.4470 H   0  0  0  0  0
    5.0856    6.0293    0.5453 H   0  0  0  0  0
    5.6585    5.2437   -0.9236 H   0  0  0  0  0
    7.7355    5.3345    0.0593 H   0  0  0  0  0
    8.9678    3.0654    3.6799 H   0  0  0  0  0
    7.2327    2.7612    3.5438 H   0  0  0  0  0
    8.1173    1.7810    1.5661 H   0  0  0  0  0
    8.8600    3.3453   -0.7915 H   0  0  0  0  0
   11.7817    2.9461   -0.4516 H   0  0  0  0  0
   10.0673    3.5017   -2.9500 H   0  0  0  0  0
   10.4945    1.9204   -2.3653 H   0  0  0  0  0
   12.8002    1.0225   -2.6019 H   0  0  0  0  0
   14.8454    1.0596   -3.9826 H   0  0  0  0  0
   15.3549    3.0194   -5.4137 H   0  0  0  0  0
   13.7933    4.9445   -5.4798 H   0  0  0  0  0
   11.7280    4.9141   -4.1361 H   0  0  0  0  0
   10.6270    5.6129   -1.4693 H   0  0  0  0  0
   12.3180    5.1598   -1.5725 H   0  0  0  0  0
   10.9193    6.3644    1.8361 H   0  0  0  0  0
    8.9363    4.6841    5.8800 H   0  0  0  0  0
    9.1738    6.7452    7.2376 H   0  0  0  0  0
    8.3951    8.9210    6.3669 H   0  0  0  0  0
    7.3522    9.0845    4.1148 H   0  0  0  0  0
    6.7081    7.5100    1.8895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 69  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
 38 39  2  0  0  0
 38 73  1  0  0  0
 39 40  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL143012

>  <PubChem CID>
44362744

>  <Formula>
C30H34N4O6

>  <Molecular Weight>
546.624000

>  <IUPAC Name>
(3R)-3-[[(2S,5S,11bR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC1CC2C3=C(CC(N2C1=O)C(=O)NC(CC4=CC=CC=C4)CC(=O)O)C5=CC=CC=C5N3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@H]1C[C@@H]2C3=C(C[C@H](N2C1=O)C(=O)N[C@H](CC4=CC=CC=C4)CC(=O)O)C5=CC=CC=C5N3

>  <InChI Std. ID>
InChI=1S/C30H34N4O6/c1-30(2,3)40-29(39)33-22-16-23-26-20(19-11-7-8-12-21(19)32-26)15-24(34(23)28(22)38)27(37)31-18(14-25(35)36)13-17-9-5-4-6-10-17/h4-12,18,22-24,32H,13-16H2,1-3H3,(H,31,37)(H,33,39)(H,35,36)/t18-,22+,23-,24+/m1/s1

>  <InChI Key>
FORFDJKYIXRELO-LDLZHSJESA-N

