
 CHEMBL1202047

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.4092    5.6031    0.6062 C   0  0  0  0  0
    0.9629    4.1783    0.5108 C   0  0  0  0  0
    0.9984    3.4827    1.8797 C   0  0  0  0  0
    0.0560    3.3568   -0.4179 C   0  0  0  0  0
    2.2671    4.1614   -0.1253 O   0  0  0  0  0
    3.3365    4.6752    0.5239 C   0  0  0  0  0
    3.3138    5.2953    1.5756 O   0  0  0  0  0
    4.4741    4.3374   -0.1418 N   0  0  0  0  0
    5.7696    4.7350    0.3608 C   0  0  0  0  0
    6.2111    6.0852   -0.2190 C   0  0  0  0  0
    5.8990    6.3892   -1.3749 O   0  0  0  0  0
    7.0361    6.8905    0.5628 N   0  0  0  0  0
    7.5175    6.5164    1.8856 C   0  0  0  0  0
    7.7217    7.9986   -0.0943 C   0  0  0  0  0
    9.0425    7.5600   -0.5562 C   0  0  0  0  0
   10.1114    7.1221   -0.8968 C   0  0  0  0  0
   11.3864    6.4991   -1.2742 C   0  0  0  0  0
   12.3051    6.4089   -0.1370 N   0  0  0  0  0
   11.7918    5.6044    0.9736 C   0  0  0  0  0
   13.0359    5.3839    1.8171 C   0  0  0  0  0
   14.1841    5.3559    0.8163 C   0  0  0  0  0
   13.5660    5.7647   -0.5146 C   0  0  0  0  0
   -1.6931   -0.5392   -0.3648 C   0  0  0  0  0
   -1.1813   -1.0599    0.6068 O   0  0  0  0  0
   -2.6468    0.6940   -0.3299 C   0  0  0  0  0
   -3.1491    1.2246   -1.3011 O   0  0  0  0  0
   -2.8687    1.1412    0.9140 O   0  0  0  0  0
   -1.4774   -0.9914   -1.6077 O   0  0  0  0  0
    0.4132    6.0886   -0.3762 H   0  0  0  0  0
    1.0110    6.2331    1.2679 H   0  0  0  0  0
   -0.6172    5.6049    0.9892 H   0  0  0  0  0
    1.5359    4.0731    2.6278 H   0  0  0  0  0
    1.5136    2.5179    1.8106 H   0  0  0  0  0
   -0.0105    3.3139    2.2701 H   0  0  0  0  0
    0.0067    3.8050   -1.4167 H   0  0  0  0  0
   -0.9623    3.2820   -0.0229 H   0  0  0  0  0
    0.4516    2.3430   -0.5516 H   0  0  0  0  0
    4.3672    4.0530   -1.1056 H   0  0  0  0  0
    6.4936    3.9794    0.0403 H   0  0  0  0  0
    5.7267    4.7365    1.4490 H   0  0  0  0  0
    6.6924    6.1633    2.5075 H   0  0  0  0  0
    7.9625    7.3810    2.3866 H   0  0  0  0  0
    8.2630    5.7227    1.7825 H   0  0  0  0  0
    7.8098    8.8233    0.6215 H   0  0  0  0  0
    7.1307    8.3686   -0.9381 H   0  0  0  0  0
   11.8497    7.1041   -2.0633 H   0  0  0  0  0
   11.1903    5.5077   -1.7026 H   0  0  0  0  0
   11.3920    4.6417    0.6305 H   0  0  0  0  0
   11.0192    6.1230    1.5502 H   0  0  0  0  0
   13.1772    6.2177    2.5158 H   0  0  0  0  0
   12.9762    4.4618    2.4032 H   0  0  0  0  0
   14.9695    6.0554    1.1229 H   0  0  0  0  0
   14.6283    4.3570    0.7507 H   0  0  0  0  0
   14.2207    6.4414   -1.0725 H   0  0  0  0  0
   13.3961    4.8678   -1.1247 H   0  0  0  0  0
   -3.4767    1.8991    0.7964 H   0  0  0  0  0
   -0.8744   -1.7534   -1.4915 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  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 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 28  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202047

>  <PubChem CID>
49859878

>  <Formula>
C18H29N3O7

>  <Molecular Weight>
399.444000

>  <IUPAC Name>
tert-butyl N-[2-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-2-oxoethyl]carbamate;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCC(=O)N(C)CC#CCN1CCCC1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCC(=O)N(C)CC#CCN1CCCC1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C16H27N3O3.C2H2O4/c1-16(2,3)22-15(21)17-13-14(20)18(4)9-5-6-10-19-11-7-8-12-19;3-1(4)2(5)6/h7-13H2,1-4H3,(H,17,21);(H,3,4)(H,5,6)

>  <InChI Key>
BARXMQDZXPGLJQ-UHFFFAOYSA-N

