
 CHEMBL337124

 59 59  0  0  0  0  0  0  0  0999 V2000
    2.9853    1.2980   -0.1034 C   0  0  0  0  0
    1.7834    1.4611   -1.6731 C   0  0  0  0  0
    0.8646   -0.0654   -2.3315 N   0  0  0  0  0
    1.1264   -1.7561   -1.5320 C   0  0  0  0  0
    2.0575   -1.9862    0.2079 C   0  0  0  0  0
    3.0788   -0.4036    0.9105 C   0  0  0  0  0
    2.8057   -0.0823    2.3947 C   0  0  0  0  0
    2.5742    1.0742    2.7628 O   0  0  0  0  0
    2.7838   -1.2190    3.3961 C   0  0  0  0  0
    4.0824   -1.9661    3.5439 C   0  0  0  0  0
    4.0651   -3.3628    3.6829 C   0  0  0  0  0
    5.2522   -4.0682    3.8754 C   0  0  0  0  0
    6.4560   -3.3782    3.9318 C   0  0  0  0  0
    6.4948   -1.9952    3.8115 C   0  0  0  0  0
    5.3084   -1.2861    3.6306 C   0  0  0  0  0
    7.5964   -4.0569    4.1162 F   0  0  0  0  0
    0.8919   -0.1307   -3.7982 C   0  0  0  0  0
   -0.2228   -0.9960   -4.3419 C   0  0  0  0  0
    0.0554   -2.1597   -5.0618 C   0  0  0  0  0
   -1.0037   -2.9178   -5.5396 C   0  0  0  0  0
   -2.3032   -2.6031   -5.3505 N   0  0  0  0  0
   -2.5520   -1.4730   -4.6551 C   0  0  0  0  0
   -1.5631   -0.6487   -4.1430 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
   -0.6647    0.5683    0.2927 C   0  0  0  0  0
   -1.5841    1.3161   -0.5738 C   0  0  0  0  0
   -1.3653    1.7985   -1.6602 O   0  0  0  0  0
   -2.7551    1.4851    0.0643 O   0  0  0  0  0
    2.6757   -0.4253   -1.2032 C   0  0  0  0  0
    3.1823    0.0297   -2.2542 O   0  0  0  0  0
    3.6630   -1.4071   -0.9908 O   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    4.0069    1.4661   -0.4823 H   0  0  0  0  0
    2.7510    2.1246    0.5810 H   0  0  0  0  0
    2.3270    1.9122   -2.5204 H   0  0  0  0  0
    0.9991    2.1860   -1.4182 H   0  0  0  0  0
    0.1091   -2.1522   -1.4151 H   0  0  0  0  0
    1.6825   -2.3362   -2.2841 H   0  0  0  0  0
    1.3113   -2.3500    0.9336 H   0  0  0  0  0
    2.7381   -2.8541    0.1258 H   0  0  0  0  0
    4.1520   -0.6655    0.9129 H   0  0  0  0  0
    1.9701   -1.8959    3.1175 H   0  0  0  0  0
    2.5161   -0.8049    4.3773 H   0  0  0  0  0
    3.1250   -3.9107    3.6537 H   0  0  0  0  0
    5.2450   -5.1481    3.9871 H   0  0  0  0  0
    7.4467   -1.4770    3.8696 H   0  0  0  0  0
    5.3481   -0.2004    3.5619 H   0  0  0  0  0
    1.8591   -0.4877   -4.1666 H   0  0  0  0  0
    0.7520    0.8781   -4.2065 H   0  0  0  0  0
    1.0760   -2.4752   -5.2511 H   0  0  0  0  0
   -0.8277   -3.8265   -6.1072 H   0  0  0  0  0
   -3.6029   -1.2375   -4.5157 H   0  0  0  0  0
   -1.8314    0.2495   -3.5989 H   0  0  0  0  0
    0.9769   -0.6335    1.3712 H   0  0  0  0  0
   -1.0219    0.3472    1.3003 H   0  0  0  0  0
   -3.2924    2.0282   -0.5507 H   0  0  0  0  0
    4.2278   -1.2274   -1.7741 H   0  0  0  0  0
    0.3280    0.2024   -1.2141 H   0  0  0  0  0
    1.0337    1.3363    0.4184 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 56  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337124

>  <PubChem CID>
44357701

>  <Formula>
C23H27FN2O6

>  <Molecular Weight>
446.475000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;2-(4-fluorophenyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCC1C(=O)CC2=CC=C(C=C2)F)CC3=CC=NC=C3.C(=CC(=O)O)C(=O)O.O

>  <Isomeric SMILES>
C1CN(CCC1C(=O)CC2=CC=C(C=C2)F)CC3=CC=NC=C3.C(=C\C(=O)O)\C(=O)O.O

>  <InChI Std. ID>
InChI=1S/C19H21FN2O.C4H4O4.H2O/c20-18-3-1-15(2-4-18)13-19(23)17-7-11-22(12-8-17)14-16-5-9-21-10-6-16;5-3(6)1-2-4(7)8;/h1-6,9-10,17H,7-8,11-14H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;

>  <InChI Key>
HDLHUSDCHOGWOI-FJOGWHKWSA-N

