
 DAMGO

 72 73  0  0  0  0  0  0  0  0999 V2000
    6.6563   -1.0968   -0.0049 C   0  0  0  0  0
    6.3141   -2.5648    0.2128 C   0  0  0  0  0
    6.3142   -3.2956   -1.1429 C   0  0  0  0  0
    7.3455   -3.7108   -1.6708 O   0  0  0  0  0
    5.0767   -3.3865   -1.7444 N   0  0  0  0  0
    4.9158   -4.1215   -2.9841 C   0  0  0  0  0
    3.4370   -4.2152   -3.4026 C   0  0  0  0  0
    2.5292   -3.8823   -2.6347 O   0  0  0  0  0
    3.1796   -4.7163   -4.6799 N   0  0  0  0  0
    4.2116   -5.4099   -5.4451 C   0  0  0  0  0
    1.7727   -4.7779   -5.1391 C   0  0  0  0  0
    1.5433   -4.5918   -6.6552 C   0  0  0  0  0
    2.1134   -3.3271   -7.2589 C   0  0  0  0  0
    1.9948   -2.0832   -6.6242 C   0  0  0  0  0
    2.5079   -0.9299   -7.2209 C   0  0  0  0  0
    3.1306   -1.0028   -8.4645 C   0  0  0  0  0
    3.2365   -2.2285   -9.1163 C   0  0  0  0  0
    2.7272   -3.3827   -8.5197 C   0  0  0  0  0
    1.1716   -6.1262   -4.6989 C   0  0  0  0  0
    1.2686   -7.1547   -5.3629 O   0  0  0  0  0
    0.5905   -6.0923   -3.4451 N   0  0  0  0  0
    0.0366   -7.2954   -2.8612 C   0  0  0  0  0
   -0.7242   -7.0291   -1.5654 C   0  0  0  0  0
   -1.2835   -8.2290   -1.0444 O   0  0  0  0  0
    7.2803   -3.1832    1.1091 N   0  0  0  0  0
    6.9617   -4.3591    1.7616 C   0  0  0  0  0
    5.8872   -4.9324    1.6000 O   0  0  0  0  0
    8.1164   -4.9129    2.6258 C   0  0  0  0  0
    7.5932   -5.7647    3.7961 C   0  0  0  0  0
    6.8530   -4.9496    4.8357 C   0  0  0  0  0
    7.5485   -4.3043    5.8674 C   0  0  0  0  0
    6.8604   -3.5363    6.8093 C   0  0  0  0  0
    5.4798   -3.4062    6.7189 C   0  0  0  0  0
    4.7710   -4.0363    5.7031 C   0  0  0  0  0
    5.4586   -4.8097    4.7664 C   0  0  0  0  0
    4.8480   -2.6429    7.6556 O   0  0  0  0  0
    8.9981   -5.7249    1.7530 N   0  0  0  0  0
    6.6723   -0.5553    0.9471 H   0  0  0  0  0
    5.9284   -0.6144   -0.6649 H   0  0  0  0  0
    7.6458   -0.9844   -0.4642 H   0  0  0  0  0
    5.3211   -2.6461    0.6700 H   0  0  0  0  0
    4.2387   -3.2490   -1.1870 H   0  0  0  0  0
    5.3142   -5.1298   -2.8358 H   0  0  0  0  0
    5.4952   -3.6014   -3.7535 H   0  0  0  0  0
    4.6854   -6.1659   -4.8122 H   0  0  0  0  0
    4.9654   -4.6820   -5.7591 H   0  0  0  0  0
    3.8090   -5.9082   -6.3274 H   0  0  0  0  0
    1.2094   -3.9920   -4.6206 H   0  0  0  0  0
    0.4616   -4.5903   -6.8497 H   0  0  0  0  0
    1.9263   -5.4599   -7.2062 H   0  0  0  0  0
    1.4995   -1.9896   -5.6611 H   0  0  0  0  0
    2.4143    0.0282   -6.7163 H   0  0  0  0  0
    3.5248   -0.1032   -8.9295 H   0  0  0  0  0
    3.7101   -2.2860  -10.0929 H   0  0  0  0  0
    2.8095   -4.3287   -9.0516 H   0  0  0  0  0
    0.8846   -5.3306   -2.8339 H   0  0  0  0  0
    0.8563   -8.0012   -2.6846 H   0  0  0  0  0
   -0.6261   -7.7711   -3.5949 H   0  0  0  0  0
   -1.5421   -6.3219   -1.7380 H   0  0  0  0  0
   -0.0647   -6.5943   -0.8071 H   0  0  0  0  0
   -0.5537   -8.8514   -0.8812 H   0  0  0  0  0
    8.2623   -2.9944    0.9463 H   0  0  0  0  0
    8.7016   -4.0701    3.0135 H   0  0  0  0  0
    8.4339   -6.2679    4.2935 H   0  0  0  0  0
    6.9401   -6.5701    3.4347 H   0  0  0  0  0
    8.6289   -4.3994    5.9491 H   0  0  0  0  0
    7.3996   -3.0422    7.6124 H   0  0  0  0  0
    3.6934   -3.9398    5.6199 H   0  0  0  0  0
    4.8975   -5.2994    3.9719 H   0  0  0  0  0
    3.8939   -2.6642    7.4749 H   0  0  0  0  0
    9.2242   -5.1967    0.9093 H   0  0  0  0  0
    8.4645   -6.5319    1.4213 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 25  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 55  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 37  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
DAMGO

>  <PubChem CID>
5462471

>  <Formula>
C26H35N5O6

>  <Molecular Weight>
513.595000

>  <IUPAC Name>
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1

>  <InChI Key>
HPZJMUBDEAMBFI-WTNAPCKOSA-N

