
 MLS002554631

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.9523    4.1933   -0.8562 C   0  0  0  0  0
    0.4525    3.7531   -0.4761 C   0  0  0  0  0
    1.5102    4.5207   -1.1540 N   0  0  0  0  0
    1.6135    4.3857   -2.6204 C   0  0  0  0  0
    1.5225    2.9600   -3.1447 C   0  0  0  0  0
    2.1074    5.5458   -0.4098 C   0  0  0  0  0
    1.6746    5.8528    0.7018 O   0  0  0  0  0
    3.3626    6.2493   -0.9407 C   0  0  0  0  0
    4.4743    6.0554    0.1025 C   0  0  0  0  0
    5.8072    6.5617   -0.4403 C   0  0  0  0  0
    5.7168    7.9625   -1.0468 C   0  0  0  0  0
    6.7180    8.6841   -1.0942 O   0  0  0  0  0
    4.5292    8.3201   -1.6694 N   0  0  0  0  0
    3.1912    7.7644   -1.2274 C   0  0  0  0  0
    2.2330    8.0107   -2.3830 C   0  0  0  0  0
    2.4688    8.7529   -3.5271 C   0  0  0  0  0
    3.7678    9.4327   -3.7702 C   0  0  0  0  0
    4.5306    9.5753   -2.4473 C   0  0  0  0  0
    1.3092    8.6967   -4.3419 C   0  0  0  0  0
    0.9696    9.2116   -5.6073 C   0  0  0  0  0
   -0.2862    8.9238   -6.1487 C   0  0  0  0  0
   -1.1989    8.1375   -5.4463 C   0  0  0  0  0
   -0.8940    7.6364   -4.1759 C   0  0  0  0  0
    0.3673    7.9384   -3.6481 C   0  0  0  0  0
    0.9214    7.6084   -2.4303 N   0  0  0  0  0
    2.7055    8.5896   -0.0096 C   0  0  0  0  0
    6.9060    6.5855    0.6323 C   0  0  0  0  0
    7.1482    5.2751    1.3506 C   0  0  0  0  0
    6.8356    4.1776    0.9088 O   0  0  0  0  0
    7.7960    5.4697    2.5476 N   0  0  0  0  0
    8.0005    4.4089    3.5085 C   0  0  0  0  0
    9.0325    4.7584    4.5561 C   0  0  0  0  0
    9.1695    6.0569    5.0713 C   0  0  0  0  0
   10.1397    6.3766    6.0320 C   0  0  0  0  0
   10.9967    5.3762    6.5067 C   0  0  0  0  0
   10.8193    4.0624    6.0521 C   0  0  0  0  0
    9.8526    3.7583    5.0863 C   0  0  0  0  0
   11.9615    5.7120    7.4191 O   0  0  0  0  0
   13.1649    4.9533    7.3584 C   0  0  0  0  0
   10.1584    7.7133    6.3375 O   0  0  0  0  0
   10.5963    8.0722    7.6399 C   0  0  0  0  0
   -1.6906    3.6501   -0.2569 H   0  0  0  0  0
   -1.1647    3.9860   -1.9098 H   0  0  0  0  0
   -1.0926    5.2656   -0.6888 H   0  0  0  0  0
    0.5964    2.6915   -0.7023 H   0  0  0  0  0
    0.5653    3.8370    0.6096 H   0  0  0  0  0
    2.5332    4.8290   -2.9968 H   0  0  0  0  0
    0.7927    4.9658   -3.0510 H   0  0  0  0  0
    2.2530    2.3086   -2.6560 H   0  0  0  0  0
    1.7111    2.9475   -4.2237 H   0  0  0  0  0
    0.5248    2.5373   -2.9894 H   0  0  0  0  0
    3.7204    5.7546   -1.8461 H   0  0  0  0  0
    4.5458    4.9878    0.3443 H   0  0  0  0  0
    4.2296    6.5547    1.0474 H   0  0  0  0  0
    6.1254    5.8947   -1.2536 H   0  0  0  0  0
    4.3554    8.8299   -4.4723 H   0  0  0  0  0
    3.6167   10.4210   -4.2187 H   0  0  0  0  0
    5.5520    9.8969   -2.6744 H   0  0  0  0  0
    4.0864   10.3573   -1.8214 H   0  0  0  0  0
    1.6765    9.8180   -6.1632 H   0  0  0  0  0
   -0.5505    9.3133   -7.1274 H   0  0  0  0  0
   -2.1691    7.9172   -5.8888 H   0  0  0  0  0
   -1.6106    7.0334   -3.6292 H   0  0  0  0  0
    0.4325    7.0986   -1.7053 H   0  0  0  0  0
    2.5853    9.6488   -0.2686 H   0  0  0  0  0
    3.4128    8.5559    0.8242 H   0  0  0  0  0
    1.7274    8.2591    0.3520 H   0  0  0  0  0
    6.6623    7.3587    1.3738 H   0  0  0  0  0
    7.8657    6.8692    0.1793 H   0  0  0  0  0
    7.9452    6.4220    2.8444 H   0  0  0  0  0
    8.2974    3.5060    2.9607 H   0  0  0  0  0
    7.0402    4.2069    3.9962 H   0  0  0  0  0
    8.5184    6.8611    4.7395 H   0  0  0  0  0
   11.4242    3.2476    6.4388 H   0  0  0  0  0
    9.7518    2.7289    4.7476 H   0  0  0  0  0
   13.9345    5.5073    7.9048 H   0  0  0  0  0
   13.5146    4.8256    6.3281 H   0  0  0  0  0
   13.0370    3.9863    7.8535 H   0  0  0  0  0
   10.1639    7.4244    8.4092 H   0  0  0  0  0
   10.2449    9.0912    7.8317 H   0  0  0  0  0
   11.6883    8.0952    7.6928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 27  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 22  2  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 24  2  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 25 64  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 73  1  0  0  0
 34 35  2  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 74  1  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 39 76  1  0  0  0
 39 77  1  0  0  0
 39 78  1  0  0  0
 40 41  1  0  0  0
 41 79  1  0  0  0
 41 80  1  0  0  0
 41 81  1  0  0  0
M  END

>  <Chemical Name>
MLS002554631

>  <PubChem CID>
44263625

>  <Formula>
C32H40N4O5

>  <Molecular Weight>
560.695000

>  <IUPAC Name>
(1S,12bS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)C1CC(C(=O)N2C1(C3=C(CC2)C4=CC=CC=C4N3)C)CC(=O)NCC5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN(CC)C(=O)[C@H]1CC(C(=O)N2[C@@]1(C3=C(CC2)C4=CC=CC=C4N3)C)CC(=O)NCC5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H40N4O5/c1-6-35(7-2)31(39)24-17-21(18-28(37)33-19-20-12-13-26(40-4)27(16-20)41-5)30(38)36-15-14-23-22-10-8-9-11-25(22)34-29(23)32(24,36)3/h8-13,16,21,24,34H,6-7,14-15,17-19H2,1-5H3,(H,33,37)/t21?,24-,32+/m1/s1

>  <InChI Key>
AORPOPFWTCCGSY-KIBXSGBWSA-N

