
 acrylic acid derivative, 4

 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.8427   -6.9892   -2.1323 C   0  0  0  0  0
   -4.7645   -7.0578   -1.0919 C   0  0  0  0  0
   -4.9718   -5.9475   -0.2730 C   0  0  0  0  0
   -4.2592   -4.7571   -0.4852 C   0  0  0  0  0
   -4.4646   -3.6325    0.3270 C   0  0  0  0  0
   -3.7508   -2.4442    0.1174 C   0  0  0  0  0
   -2.8218   -2.3824   -0.9251 C   0  0  0  0  0
   -2.6080   -3.4946   -1.7431 C   0  0  0  0  0
   -3.3197   -4.6870   -1.5370 C   0  0  0  0  0
   -3.1239   -5.8130   -2.3533 C   0  0  0  0  0
   -4.0122   -1.2460    0.9947 C   0  0  0  0  0
   -5.1012   -0.3227    0.4428 C   0  0  0  0  0
   -6.3656   -0.9999    0.4599 O   0  0  0  0  0
   -7.4191   -0.3005   -0.0801 C   0  0  0  0  0
   -8.4053   -1.0224   -0.7812 C   0  0  0  0  0
   -9.5383   -0.3331   -1.2505 C   0  0  0  0  0
   -9.6676    1.0475   -1.0836 C   0  0  0  0  0
   -8.6740    1.7697   -0.4200 C   0  0  0  0  0
   -7.5639    1.0822    0.0939 C   0  0  0  0  0
   -8.7490    3.2717   -0.2995 C   0  0  0  0  0
   -8.1704    3.9237   -1.4677 N   0  0  0  0  0
   -8.8398    4.6566   -2.4090 C   0  0  0  0  0
   -7.8986    5.0356   -3.3369 C   0  0  0  0  0
   -6.6875    4.5085   -2.8540 C   0  0  0  0  0
   -6.8386    3.8671   -1.6930 N   0  0  0  0  0
   -8.2702   -2.4736   -1.0202 C   0  0  0  0  0
   -8.6875   -3.0782   -2.1439 C   0  0  0  0  0
   -8.5393   -4.5108   -2.4243 C   0  0  0  0  0
   -8.8756   -5.0411   -3.4704 O   0  0  0  0  0
   -8.0096   -5.2166   -1.4175 O   0  0  0  0  0
   -3.6804   -7.8517   -2.7733 H   0  0  0  0  0
   -5.3213   -7.9736   -0.9148 H   0  0  0  0  0
   -5.7002   -6.0114    0.5324 H   0  0  0  0  0
   -5.1995   -3.6745    1.1293 H   0  0  0  0  0
   -2.2602   -1.4702   -1.1110 H   0  0  0  0  0
   -1.8805   -3.4213   -2.5488 H   0  0  0  0  0
   -2.4074   -5.7790   -3.1710 H   0  0  0  0  0
   -3.0799   -0.6796    1.1144 H   0  0  0  0  0
   -4.2926   -1.5927    1.9976 H   0  0  0  0  0
   -4.8586   -0.0008   -0.5775 H   0  0  0  0  0
   -5.1335    0.5488    1.1053 H   0  0  0  0  0
  -10.3369   -0.8644   -1.7634 H   0  0  0  0  0
  -10.5430    1.5493   -1.4894 H   0  0  0  0  0
   -6.8126    1.6588    0.6246 H   0  0  0  0  0
   -8.2048    3.6339    0.5804 H   0  0  0  0  0
   -9.7896    3.6011   -0.2004 H   0  0  0  0  0
   -9.9050    4.8286   -2.3492 H   0  0  0  0  0
   -8.0621    5.6103   -4.2371 H   0  0  0  0  0
   -5.7009    4.5721   -3.2944 H   0  0  0  0  0
   -7.7586   -3.0394   -0.2440 H   0  0  0  0  0
   -9.1539   -2.5287   -2.9551 H   0  0  0  0  0
   -7.9190   -6.1166   -1.7915 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
acrylic acid derivative, 4

>  <PubChem CID>
10294290

>  <Formula>
C25H22N2O3

>  <Molecular Weight>
398.462000

>  <IUPAC Name>
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CC=N4)C=CC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CC=N4)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H22N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-11,13-14,16-17H,12,15,18H2,(H,28,29)/b11-10+

>  <InChI Key>
BAXFMLZOUPMNQW-ZHACJKMWSA-N

