
 CHEMBL1076624

 90 93  0  0  0  0  0  0  0  0999 V2000
    4.2598    2.9164    1.1077 C   0  0  0  0  0
    3.6732    1.5162    1.3611 C   0  0  0  0  0
    2.1656    1.4259    1.0248 C   0  0  0  0  0
    1.2912    2.2452    1.9443 C   0  0  0  0  0
    0.8502    1.7511    3.1714 C   0  0  0  0  0
    0.0948    2.4487    4.0537 N   0  0  0  0  0
   -0.2347    3.7084    3.6960 C   0  0  0  0  0
    0.1622    4.3007    2.5100 C   0  0  0  0  0
    0.9180    3.5499    1.6158 C   0  0  0  0  0
   -0.9561    4.5102    4.5589 O   0  0  0  0  0
   -1.7136    3.7585    5.4983 C   0  0  0  0  0
    4.4657    0.4450    0.5630 C   0  0  0  0  0
    5.9063    0.4101    0.8748 N   0  0  0  0  0
    6.2243    0.0881    2.2732 C   0  0  0  0  0
    5.8622   -1.3578    2.6205 C   0  0  0  0  0
    6.1026   -1.6649    4.1015 C   0  0  0  0  0
    5.6537   -3.0888    4.4215 C   0  0  0  0  0
    6.3350   -4.1159    3.5197 C   0  0  0  0  0
    6.2002   -3.7773    2.0338 C   0  0  0  0  0
    6.6563   -2.3383    1.7325 C   0  0  0  0  0
    6.4995   -1.9938    0.2280 C   0  0  0  0  0
    6.6680   -0.4769   -0.0217 C   0  0  0  0  0
    7.5814   -2.6904   -0.6226 C   0  0  0  0  0
    8.7076   -2.9011   -0.1572 O   0  0  0  0  0
    7.3009   -2.9688   -1.9598 N   0  0  0  0  0
    8.4602   -3.0678   -2.8661 C   0  0  0  0  0
    8.1993   -3.8626   -4.1600 C   0  0  0  0  0
    6.9390   -3.4250   -4.8074 N   0  0  0  0  0
    5.8015   -3.5923   -3.8819 C   0  0  0  0  0
    5.9972   -2.7452   -2.6083 C   0  0  0  0  0
    6.9678   -2.3748   -5.7261 C   0  0  0  0  0
    5.9418   -1.4185   -5.8236 C   0  0  0  0  0
    5.9777   -0.3962   -6.7745 C   0  0  0  0  0
    7.0285   -0.3020   -7.6684 C   0  0  0  0  0
    8.0499   -1.2351   -7.6257 C   0  0  0  0  0
    8.0101   -2.2610   -6.6693 C   0  0  0  0  0
    7.0584    0.6759   -8.5834 F   0  0  0  0  0
    4.9751    0.4934   -6.8127 F   0  0  0  0  0
   -2.0779    0.1071   -1.4553 C   0  0  0  0  0
   -1.9457    1.0655   -0.5277 C   0  0  0  0  0
   -2.8223    1.1677    0.6427 C   0  0  0  0  0
   -2.7808    2.0697    1.4577 O   0  0  0  0  0
   -3.7092    0.1669    0.7449 O   0  0  0  0  0
   -1.2258    0.0184   -2.6440 C   0  0  0  0  0
   -1.3687   -0.8009   -3.5353 O   0  0  0  0  0
   -0.2404    0.9266   -2.6753 O   0  0  0  0  0
    4.7570    3.2805    2.0135 H   0  0  0  0  0
    3.5069    3.6556    0.8301 H   0  0  0  0  0
    5.0050    2.9171    0.3053 H   0  0  0  0  0
    3.7638    1.2994    2.4326 H   0  0  0  0  0
    1.8369    0.3800    1.0963 H   0  0  0  0  0
    1.9876    1.7205   -0.0170 H   0  0  0  0  0
    1.1027    0.7454    3.4971 H   0  0  0  0  0
   -0.1168    5.3235    2.2872 H   0  0  0  0  0
    1.2254    3.9988    0.6756 H   0  0  0  0  0
   -2.3008    4.4673    6.0912 H   0  0  0  0  0
   -1.0690    3.2046    6.1886 H   0  0  0  0  0
   -2.4160    3.0890    4.9897 H   0  0  0  0  0
    4.3473    0.6780   -0.5042 H   0  0  0  0  0
    4.0022   -0.5375    0.7052 H   0  0  0  0  0
    5.7370    0.7876    2.9592 H   0  0  0  0  0
    7.2992    0.2497    2.4350 H   0  0  0  0  0
    4.7892   -1.5061    2.4418 H   0  0  0  0  0
    7.1644   -1.5444    4.3489 H   0  0  0  0  0
    5.5442   -0.9595    4.7279 H   0  0  0  0  0
    5.8671   -3.3168    5.4715 H   0  0  0  0  0
    4.5658   -3.1610    4.2959 H   0  0  0  0  0
    7.3986   -4.1729    3.7799 H   0  0  0  0  0
    5.9068   -5.1068    3.7083 H   0  0  0  0  0
    6.7864   -4.4947    1.4483 H   0  0  0  0  0
    5.1524   -3.9035    1.7313 H   0  0  0  0  0
    7.7175   -2.2570    2.0076 H   0  0  0  0  0
    5.4964   -2.3017   -0.0750 H   0  0  0  0  0
    7.7303   -0.2116    0.0768 H   0  0  0  0  0
    6.4261   -0.2350   -1.0640 H   0  0  0  0  0
    9.3131   -3.5136   -2.3421 H   0  0  0  0  0
    8.7397   -2.0373   -3.1188 H   0  0  0  0  0
    9.0738   -3.8018   -4.8138 H   0  0  0  0  0
    8.0946   -4.9254   -3.9054 H   0  0  0  0  0
    4.8380   -3.3861   -4.3596 H   0  0  0  0  0
    5.7560   -4.6510   -3.5929 H   0  0  0  0  0
    5.9330   -1.6780   -2.8423 H   0  0  0  0  0
    5.1888   -2.9904   -1.9163 H   0  0  0  0  0
    5.0817   -1.4253   -5.1655 H   0  0  0  0  0
    8.8637   -1.1762   -8.3413 H   0  0  0  0  0
    8.8051   -3.0011   -6.7092 H   0  0  0  0  0
   -2.8444   -0.6576   -1.3919 H   0  0  0  0  0
   -1.1927    1.8424   -0.5951 H   0  0  0  0  0
   -4.2067    0.3857    1.5612 H   0  0  0  0  0
    0.2063    0.7547   -3.5316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 12 60  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 18  1  0  0  0
 17 66  1  0  0  0
 17 67  1  0  0  0
 18 19  1  0  0  0
 18 68  1  0  0  0
 18 69  1  0  0  0
 19 20  1  0  0  0
 19 70  1  0  0  0
 19 71  1  0  0  0
 20 21  1  0  0  0
 20 72  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 73  1  0  0  0
 22 74  1  0  0  0
 22 75  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 76  1  0  0  0
 26 77  1  0  0  0
 27 28  1  0  0  0
 27 78  1  0  0  0
 27 79  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 29 81  1  0  0  0
 30 82  1  0  0  0
 30 83  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 84  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 85  1  0  0  0
 36 86  1  0  0  0
 39 44  1  0  0  0
 39 40  2  0  0  0
 39 87  1  0  0  0
 40 41  1  0  0  0
 40 88  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 89  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1076624

>  <PubChem CID>
46880586

>  <Formula>
C34H44F2N4O6

>  <Molecular Weight>
642.745000

>  <IUPAC Name>
[(4S,4aS,8aR)-2-[(2S)-3-(6-methoxypyridin-3-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone;(E)-but-2-enedioic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(CC1=CN=C(C=C1)OC)CN2CC3CCCCC3C(C2)C(=O)N4CCN(CC4)C5=CC(=C(C=C5)F)F.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C[C@@H](CC1=CN=C(C=C1)OC)CN2C[C@@H]3CCCC[C@@H]3[C@@H](C2)C(=O)N4CCN(CC4)C5=CC(=C(C=C5)F)F.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H40F2N4O2.C4H4O4/c1-21(15-22-7-10-29(38-2)33-17-22)18-34-19-23-5-3-4-6-25(23)26(20-34)30(37)36-13-11-35(12-14-36)24-8-9-27(31)28(32)16-24;5-3(6)1-2-4(7)8/h7-10,16-17,21,23,25-26H,3-6,11-15,18-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,23-,25-,26+;/m0./s1

>  <InChI Key>
SCJCAKLZCWCCCO-HTCZGZADSA-N

