
 CID 44341174

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.3304   -0.6401    3.4192 C   0  0  0  0  0
    1.6615   -0.2741    3.2644 C   0  0  0  0  0
    1.9799    0.9890    2.7604 C   0  0  0  0  0
    0.9727    1.9047    2.3974 C   0  0  0  0  0
   -0.3708    1.5365    2.5770 C   0  0  0  0  0
   -0.6819    0.2567    3.0773 C   0  0  0  0  0
   -1.5107    2.4265    2.2613 C   0  0  0  0  0
   -1.5897    3.0166    1.1932 O   0  0  0  0  0
   -2.4893    2.5322    3.2106 N   0  0  0  0  0
    1.4702    3.2284    1.9326 C   0  0  0  0  0
    2.4655    3.7106    2.4683 O   0  0  0  0  0
    0.8166    3.8455    0.8953 N   0  0  0  0  0
    1.1694    5.1733    0.4395 C   0  0  0  0  0
    0.3874    6.2898    1.1550 C   0  0  0  0  0
    0.7701    6.4214    2.6248 C   0  0  0  0  0
   -0.1956    7.6654    3.4634 P   0  0  0  0  0
   -1.6756    7.4546    3.3699 O   0  0  0  0  0
    0.4490    7.8574    5.1160 C   0  0  0  0  0
    0.2340    6.6465    6.0164 C   0  0  0  0  0
    0.7239    6.9259    7.4341 C   0  0  0  0  0
    0.5555    5.7463    8.2733 N   0  0  0  0  0
    0.2718    9.0272    2.7299 O   0  0  0  0  0
    0.6502    7.5513    0.5112 O   0  0  0  0  0
    0.0793   -1.6257    3.8048 H   0  0  0  0  0
    2.4568   -0.9642    3.5346 H   0  0  0  0  0
    3.0289    1.2655    2.6529 H   0  0  0  0  0
   -1.7182   -0.0531    3.1933 H   0  0  0  0  0
   -2.4148    2.1293    4.1366 H   0  0  0  0  0
   -3.2514    3.1713    3.0347 H   0  0  0  0  0
   -0.0811    3.4686    0.5851 H   0  0  0  0  0
    0.9543    5.2033   -0.6353 H   0  0  0  0  0
    2.2486    5.3344    0.5463 H   0  0  0  0  0
   -0.6893    6.1073    1.0687 H   0  0  0  0  0
    1.8308    6.6748    2.7245 H   0  0  0  0  0
    0.5945    5.4788    3.1499 H   0  0  0  0  0
   -0.0280    8.7364    5.5629 H   0  0  0  0  0
    1.5213    8.0745    5.0502 H   0  0  0  0  0
    0.7636    5.7833    5.5949 H   0  0  0  0  0
   -0.8314    6.3855    6.0284 H   0  0  0  0  0
    0.1578    7.7577    7.8680 H   0  0  0  0  0
    1.7812    7.2145    7.4231 H   0  0  0  0  0
    1.1578    4.9974    7.9351 H   0  0  0  0  0
    0.8754    5.9608    9.2183 H   0  0  0  0  0
    0.2460    8.9328    1.7480 H   0  0  0  0  0
    0.4388    7.4379   -0.4342 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 23  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 22  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
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 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CID 44341174

>  <PubChem CID>
44341174

>  <Formula>
C14H22N3O5P

>  <Molecular Weight>
343.320000

>  <IUPAC Name>
3-aminopropyl-[3-[(2-carbamoylbenzoyl)amino]-2-hydroxypropyl]phosphinic acid

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)N)C(=O)NCC(CP(=O)(CCCN)O)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)N)C(=O)NCC(CP(=O)(CCCN)O)O

>  <InChI Std. ID>
InChI=1S/C14H22N3O5P/c15-6-3-7-23(21,22)9-10(18)8-17-14(20)12-5-2-1-4-11(12)13(16)19/h1-2,4-5,10,18H,3,6-9,15H2,(H2,16,19)(H,17,20)(H,21,22)

>  <InChI Key>
IUWCWXRXWLNNKT-UHFFFAOYSA-N

