
 CHEMBL3342951

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.4789    2.4853    9.0156 C   0  0  0  0  0
    3.9988    1.4120    8.0755 C   0  0  0  0  0
    4.0680    1.9300    6.6470 C   0  0  0  0  0
    3.0596    1.7967    5.9517 O   0  0  0  0  0
    5.2503    2.5640    6.2434 N   0  0  0  0  0
    6.3785    2.7978    7.1597 C   0  0  0  0  0
    7.0746    4.1036    6.8293 C   0  0  0  0  0
    7.6433    4.0347    5.5219 O   0  0  0  0  0
    6.7443    3.6003    4.5655 C   0  0  0  0  0
    5.5395    2.9240    4.8728 C   0  0  0  0  0
    4.7148    2.5683    3.7990 C   0  0  0  0  0
    5.0773    2.8529    2.4789 C   0  0  0  0  0
    6.2912    3.4700    2.1947 C   0  0  0  0  0
    7.1472    3.8264    3.2311 C   0  0  0  0  0
    8.4380    4.3765    3.0276 N   0  0  0  0  0
    9.1578    4.3693    1.8464 C   0  0  0  0  0
    8.7373    3.9516    0.7709 O   0  0  0  0  0
   10.5735    4.8643    1.8962 C   0  0  0  0  0
   11.2911    4.8755    0.6898 C   0  0  0  0  0
   12.6248    5.2881    0.6518 C   0  0  0  0  0
   13.2727    5.6946    1.8163 C   0  0  0  0  0
   12.5662    5.7002    3.0193 C   0  0  0  0  0
   11.2252    5.2850    3.0626 C   0  0  0  0  0
   14.5806    6.0511    1.6453 O   0  0  0  0  0
   15.3209    6.3817    2.8176 C   0  0  0  0  0
   16.7850    6.5973    2.4395 C   0  0  0  0  0
   16.9793    7.7636    1.4662 C   0  0  0  0  0
   18.4677    8.0121    1.2104 C   0  0  0  0  0
   18.6972    9.1449    0.2429 C   0  0  0  0  0
   18.7904    8.8949   -1.1325 C   0  0  0  0  0
   19.0022    9.9433   -2.0291 C   0  0  0  0  0
   19.1164   11.2506   -1.5603 C   0  0  0  0  0
   19.0147   11.5114   -0.1950 C   0  0  0  0  0
   18.8034   10.4641    0.7032 C   0  0  0  0  0
    8.1922    4.3597    7.8262 C   0  0  0  0  0
    9.3670    4.5868    7.5718 O   0  0  0  0  0
    7.7762    4.3684    9.1098 O   0  0  0  0  0
    3.5823    2.1638   10.0561 H   0  0  0  0  0
    2.4182    2.6791    8.8235 H   0  0  0  0  0
    4.0072    3.4357    8.8927 H   0  0  0  0  0
    3.3206    0.5499    8.0899 H   0  0  0  0  0
    4.9675    1.0206    8.3991 H   0  0  0  0  0
    6.0450    2.8123    8.1968 H   0  0  0  0  0
    7.0600    1.9437    7.0470 H   0  0  0  0  0
    6.3925    4.9635    6.8742 H   0  0  0  0  0
    3.7811    2.0333    3.9321 H   0  0  0  0  0
    4.4178    2.5628    1.6638 H   0  0  0  0  0
    6.5378    3.6598    1.1549 H   0  0  0  0  0
    8.8950    4.6383    3.8906 H   0  0  0  0  0
   10.8173    4.5513   -0.2356 H   0  0  0  0  0
   13.1618    5.2815   -0.2940 H   0  0  0  0  0
   13.0290    6.0166    3.9489 H   0  0  0  0  0
   10.7361    5.2966    4.0304 H   0  0  0  0  0
   15.2734    5.5568    3.5388 H   0  0  0  0  0
   14.9176    7.2942    3.2725 H   0  0  0  0  0
   17.1752    5.6835    1.9745 H   0  0  0  0  0
   17.3626    6.7769    3.3536 H   0  0  0  0  0
   16.5151    8.6690    1.8767 H   0  0  0  0  0
   16.4696    7.5479    0.5188 H   0  0  0  0  0
   18.9416    7.1013    0.8226 H   0  0  0  0  0
   18.9790    8.2363    2.1554 H   0  0  0  0  0
   18.6999    7.8800   -1.5131 H   0  0  0  0  0
   19.0776    9.7391   -3.0938 H   0  0  0  0  0
   19.2822   12.0661   -2.2590 H   0  0  0  0  0
   19.0999   12.5312    0.1707 H   0  0  0  0  0
   18.7243   10.6830    1.7654 H   0  0  0  0  0
    8.5864    4.5785    9.6245 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 16 17  2  0  0  0
 18 19  2  0  0  0
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 24 25  1  0  0  0
 25 26  1  0  0  0
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 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342951

>  <PubChem CID>
118716775

>  <Formula>
C29H30N2O6

>  <Molecular Weight>
502.567000

>  <IUPAC Name>
8-[[4-(4-phenylbutoxy)benzoyl]amino]-4-propanoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(=O)N1CC(OC2=C1C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
CCC(=O)N1CC(OC2=C1C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30N2O6/c1-2-26(32)31-19-25(29(34)35)37-27-23(12-8-13-24(27)31)30-28(33)21-14-16-22(17-15-21)36-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,25H,2,6-7,11,18-19H2,1H3,(H,30,33)(H,34,35)

>  <InChI Key>
PFNRBMQQVYAWLP-UHFFFAOYSA-N

