
 Serotonin-O-carboxymethyl-gly-tyr

 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.9738    2.5106    4.6961 C   0  0  0  0  0
   -8.0932    2.8013    5.4771 C   0  0  0  0  0
   -9.0976    3.6124    4.9659 C   0  0  0  0  0
   -8.9997    4.1451    3.6850 C   0  0  0  0  0
   -7.8742    3.8610    2.9085 C   0  0  0  0  0
   -6.8524    3.0366    3.4023 C   0  0  0  0  0
   -5.6325    2.7360    2.5622 C   0  0  0  0  0
   -5.7567    1.5455    1.5971 C   0  0  0  0  0
   -5.7922    0.1847    2.3298 C   0  0  0  0  0
   -5.3401   -0.0108    3.4559 O   0  0  0  0  0
   -6.1827   -0.8892    1.5723 N   0  0  0  0  0
   -6.8423    1.7198    0.6241 N   0  0  0  0  0
   -6.7171    1.3581   -0.6957 C   0  0  0  0  0
   -5.7112    0.7859   -1.1215 O   0  0  0  0  0
   -7.9626    1.5449   -1.5619 C   0  0  0  0  0
   -8.6057    2.8446   -1.4415 N   0  0  0  0  0
   -9.5576    3.0888   -0.4832 C   0  0  0  0  0
   -9.8307    2.2685    0.3862 O   0  0  0  0  0
  -10.2602    4.4422   -0.5842 C   0  0  0  0  0
   -9.4113    5.4561   -0.0669 O   0  0  0  0  0
   -9.9375    6.7199    0.0141 C   0  0  0  0  0
  -11.2778    7.0684   -0.2045 C   0  0  0  0  0
  -11.6847    8.4196   -0.0837 C   0  0  0  0  0
  -10.7233    9.3735    0.2475 C   0  0  0  0  0
   -9.3819    9.0499    0.4755 C   0  0  0  0  0
   -9.0124    7.7059    0.3594 C   0  0  0  0  0
  -11.3574   10.5929    0.2985 N   0  0  0  0  0
  -12.6898   10.4417    0.0300 C   0  0  0  0  0
  -12.9388    9.1050   -0.2183 C   0  0  0  0  0
  -14.2760    8.5073   -0.5427 C   0  0  0  0  0
  -14.8147    8.9745   -1.9012 C   0  0  0  0  0
  -16.0934    8.3384   -2.2223 N   0  0  0  0  0
  -10.1756    3.8694    5.7609 O   0  0  0  0  0
   -6.1948    1.8707    5.1084 H   0  0  0  0  0
   -8.1788    2.3935    6.4798 H   0  0  0  0  0
   -9.7775    4.7806    3.2754 H   0  0  0  0  0
   -7.7992    4.2910    1.9120 H   0  0  0  0  0
   -4.7718    2.5873    3.2277 H   0  0  0  0  0
   -5.3938    3.6358    1.9799 H   0  0  0  0  0
   -4.8166    1.5135    1.0275 H   0  0  0  0  0
   -6.1127   -0.8196    0.5619 H   0  0  0  0  0
   -6.0350   -1.7994    1.9886 H   0  0  0  0  0
   -7.7910    1.8274    0.9877 H   0  0  0  0  0
   -8.6764    0.7542   -1.3030 H   0  0  0  0  0
   -7.6769    1.4286   -2.6124 H   0  0  0  0  0
   -8.2508    3.6153   -1.9950 H   0  0  0  0  0
  -11.1904    4.3604   -0.0128 H   0  0  0  0  0
  -10.4897    4.6429   -1.6404 H   0  0  0  0  0
  -12.0316    6.3324   -0.4548 H   0  0  0  0  0
   -8.6502    9.8068    0.7390 H   0  0  0  0  0
   -7.9767    7.4287    0.5409 H   0  0  0  0  0
  -10.9023   11.4675    0.5162 H   0  0  0  0  0
  -13.3521   11.2979    0.0399 H   0  0  0  0  0
  -14.9855    8.7790    0.2503 H   0  0  0  0  0
  -14.2054    7.4131   -0.5329 H   0  0  0  0  0
  -14.0926    8.7500   -2.6942 H   0  0  0  0  0
  -14.9598   10.0605   -1.8933 H   0  0  0  0  0
  -15.9597    7.3337   -2.3267 H   0  0  0  0  0
  -16.4163    8.6772   -3.1280 H   0  0  0  0  0
  -10.7989    4.4192    5.2591 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
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 22 49  1  0  0  0
 23 29  1  0  0  0
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 24 25  1  0  0  0
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 25 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
Serotonin-O-carboxymethyl-gly-tyr

>  <PubChem CID>
131670

>  <Formula>
C23H27N5O5

>  <Molecular Weight>
453.499000

>  <IUPAC Name>
(2S)-2-[[2-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1CC(C(=O)N)NC(=O)CNC(=O)COC2=CC3=C(C=C2)NC=C3CCN)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)N)NC(=O)CNC(=O)COC2=CC3=C(C=C2)NC=C3CCN)O

>  <InChI Std. ID>
InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)27-12-21(30)28-20(23(25)32)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,32)(H,27,31)(H,28,30)/t20-/m0/s1

>  <InChI Key>
ZRVNSPYTGPNZTB-FQEVSTJZSA-N

