
 ASN 04421891

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.3967   -1.4609   -2.1294 C   0  0  0  0  0
    2.6482   -0.2111   -2.7575 O   0  0  0  0  0
    3.2971    0.7074   -1.8718 C   0  0  0  0  0
    3.4951    2.0229   -2.6048 C   0  0  0  0  0
    4.3188    2.9657   -1.8994 N   0  0  0  0  0
    4.0327    3.9636   -1.0023 C   0  0  0  0  0
    5.1703    4.5852   -0.7292 N   0  0  0  0  0
    6.1480    3.9557   -1.4443 N   0  0  0  0  0
    5.6438    2.9627   -2.1546 N   0  0  0  0  0
    2.7105    4.3118   -0.3459 C   0  0  0  0  0
    1.8646    5.2350   -1.2241 C   0  0  0  0  0
    2.0063    6.5746   -1.1301 C   0  0  0  0  0
    1.2313    7.4996   -1.9522 C   0  0  0  0  0
    0.3157    6.9767   -2.8676 C   0  0  0  0  0
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    0.6894   11.1068   -2.6192 O   0  0  0  0  0
    1.8589   11.6803   -2.0443 C   0  0  0  0  0
    0.1733    5.5913   -2.9631 N   0  0  0  0  0
    0.8690    4.6937   -2.1967 C   0  0  0  0  0
    0.6494    3.4946   -2.3172 O   0  0  0  0  0
    2.0903    3.1554    0.3922 N   0  0  0  0  0
    3.0340    2.7311    1.4819 C   0  0  0  0  0
    2.7549    1.3940    2.1908 C   0  0  0  0  0
    3.7973    1.1486    3.2626 C   0  0  0  0  0
    3.5834    1.6054    4.5715 C   0  0  0  0  0
    4.5652    1.4390    5.5493 C   0  0  0  0  0
    5.7700    0.8176    5.2281 C   0  0  0  0  0
    5.9928    0.3606    3.9303 C   0  0  0  0  0
    5.0125    0.5259    2.9501 C   0  0  0  0  0
    0.7930    3.5567    1.0017 C   0  0  0  0  0
   -0.1680    2.4112    1.2489 C   0  0  0  0  0
   -0.7708    2.2453    2.5060 C   0  0  0  0  0
   -1.6944    1.2204    2.7222 C   0  0  0  0  0
   -2.0453    0.3655    1.6795 C   0  0  0  0  0
   -1.4694    0.5308    0.4219 C   0  0  0  0  0
   -0.5355    1.5458    0.2084 C   0  0  0  0  0
    1.8987   -2.1134   -2.8518 H   0  0  0  0  0
    1.7394   -1.3302   -1.2646 H   0  0  0  0  0
    3.3364   -1.9308   -1.8242 H   0  0  0  0  0
    4.2621    0.2878   -1.5637 H   0  0  0  0  0
    2.6781    0.8488   -0.9819 H   0  0  0  0  0
    2.5476    2.4865   -2.8541 H   0  0  0  0  0
    3.9711    1.8314   -3.5760 H   0  0  0  0  0
    3.0159    4.9801    0.4787 H   0  0  0  0  0
    2.7260    7.0125   -0.4438 H   0  0  0  0  0
   -1.1676    7.4253   -4.3777 H   0  0  0  0  0
   -0.8905    9.8706   -4.1593 H   0  0  0  0  0
    2.0968    9.2766   -1.1156 H   0  0  0  0  0
    1.8179   12.7604   -2.2112 H   0  0  0  0  0
    2.7641   11.3000   -2.5306 H   0  0  0  0  0
    1.8921   11.5129   -0.9632 H   0  0  0  0  0
   -0.4940    5.1919   -3.6101 H   0  0  0  0  0
    3.1140    3.5318    2.2316 H   0  0  0  0  0
    4.0412    2.6242    1.0624 H   0  0  0  0  0
    2.7615    0.5672    1.4710 H   0  0  0  0  0
    1.7777    1.3808    2.6743 H   0  0  0  0  0
    2.6521    2.1015    4.8355 H   0  0  0  0  0
    4.3926    1.7996    6.5600 H   0  0  0  0  0
    6.5370    0.6930    5.9879 H   0  0  0  0  0
    6.9358   -0.1183    3.6787 H   0  0  0  0  0
    5.2091    0.1768    1.9390 H   0  0  0  0  0
    0.2272    4.2356    0.3559 H   0  0  0  0  0
    0.9620    4.1264    1.9256 H   0  0  0  0  0
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   -2.7723   -0.4253    1.8444 H   0  0  0  0  0
   -1.7513   -0.1243   -0.3984 H   0  0  0  0  0
   -0.1021    1.6671   -0.7823 H   0  0  0  0  0
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M  END

>  <Chemical Name>
ASN 04421891

>  <PubChem CID>
3187704

>  <Formula>
C30H32N6O3

>  <Molecular Weight>
524.625000

>  <IUPAC Name>
3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCN1C(=NN=N1)C(C2=CC3=C(C=CC(=C3)OC)NC2=O)N(CCC4=CC=CC=C4)CC5=CC=CC=C5

>  <Isomeric SMILES>
COCCN1C(=NN=N1)C(C2=CC3=C(C=CC(=C3)OC)NC2=O)N(CCC4=CC=CC=C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H32N6O3/c1-38-18-17-36-29(32-33-34-36)28(26-20-24-19-25(39-2)13-14-27(24)31-30(26)37)35(21-23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-14,19-20,28H,15-18,21H2,1-2H3,(H,31,37)

>  <InChI Key>
JKKKHIBCTKIWFJ-UHFFFAOYSA-N

