
 Terlipressin

159162  0  0  0  0  0  0  0  0999 V2000
    3.0954    4.4364    7.3733 C   0  0  0  0  0
    2.0138    4.8240    6.3773 C   0  0  0  0  0
    2.6809    4.6374    5.0062 C   0  0  0  0  0
    3.7929    3.7145    5.2596 N   0  0  0  0  0
    3.8285    3.3156    6.6601 C   0  0  0  0  0
    4.7810    3.5286    4.3103 C   0  0  0  0  0
    4.6997    4.0763    3.2053 O   0  0  0  0  0
    6.1004    2.8935    4.7833 C   0  0  0  0  0
    6.8633    2.1727    3.6630 C   0  0  0  0  0
    6.0285    0.6150    3.1663 S   0  0  0  0  0
    7.5388   -0.7872    3.1851 S   0  0  0  0  0
    8.3655   -0.5646    1.5562 C   0  0  0  0  0
    9.9074   -0.5472    1.6355 C   0  0  0  0  0
   10.3540    0.7538    2.3343 C   0  0  0  0  0
   10.2014    0.9562    3.5369 O   0  0  0  0  0
   10.9378    1.6892    1.5149 N   0  0  0  0  0
   11.1458    3.0984    1.8983 C   0  0  0  0  0
   12.2647    3.3732    2.9453 C   0  0  0  0  0
   13.0495    4.3112    2.8498 O   0  0  0  0  0
   12.1942    2.6017    4.0843 N   0  0  0  0  0
   13.0240    2.8083    5.2726 C   0  0  0  0  0
   12.5827    4.0806    6.0526 C   0  0  0  0  0
   12.3844    5.1804    5.5392 O   0  0  0  0  0
   12.3269    3.8563    7.4034 N   0  0  0  0  0
   12.0162    4.9910    8.2967 C   0  0  0  0  0
   10.6834    5.6723    7.8931 C   0  0  0  0  0
   10.3666    6.7873    8.2971 O   0  0  0  0  0
    9.8444    4.8909    7.1463 N   0  0  0  0  0
    8.5899    5.3243    6.5344 C   0  0  0  0  0
    7.9201    3.9912    6.1046 C   0  0  0  0  0
    8.3236    2.8990    6.5106 O   0  0  0  0  0
    6.8384    4.0783    5.2721 N   0  0  0  0  0
    8.8078    6.2532    5.3363 C   0  0  0  0  0
    9.2195    7.6451    5.7481 C   0  0  0  0  0
    8.4260    8.4651    6.1995 O   0  0  0  0  0
   10.5312    7.9391    5.5267 N   0  0  0  0  0
   11.9140    4.4996    9.7471 C   0  0  0  0  0
   11.7322    5.6329   10.7592 C   0  0  0  0  0
   11.6463    5.0769   12.1592 C   0  0  0  0  0
   12.5733    4.4983   12.7132 O   0  0  0  0  0
   10.4370    5.2283   12.7704 N   0  0  0  0  0
   14.5308    2.7831    4.9806 C   0  0  0  0  0
   15.3648    2.8136    6.2383 C   0  0  0  0  0
   15.6164    1.6453    6.9685 C   0  0  0  0  0
   16.3522    1.7045    8.1531 C   0  0  0  0  0
   16.8373    2.9270    8.6156 C   0  0  0  0  0
   16.5944    4.0927    7.8927 C   0  0  0  0  0
   15.8628    4.0366    6.7086 C   0  0  0  0  0
   11.2853    3.9967    0.6426 C   0  0  0  0  0
   12.4590    3.6790   -0.2651 C   0  0  0  0  0
   12.3478    2.7413   -1.3036 C   0  0  0  0  0
   13.4562    2.4198   -2.0949 C   0  0  0  0  0
   14.6750    3.0466   -1.8570 C   0  0  0  0  0
   14.7968    4.0012   -0.8588 C   0  0  0  0  0
   13.6902    4.3229   -0.0738 C   0  0  0  0  0
   15.7858    2.7551   -2.5902 O   0  0  0  0  0
   10.4801   -1.6991    2.3295 N   0  0  0  0  0
   10.8633   -2.9081    1.8270 C   0  0  0  0  0
   11.3984   -3.7213    2.5828 O   0  0  0  0  0
   10.7712   -3.1776    0.3263 C   0  0  0  0  0
   12.0643   -2.9321   -0.2900 N   0  0  0  0  0
   12.1799   -2.7543   -1.6525 C   0  0  0  0  0
   11.2082   -2.5939   -2.3837 O   0  0  0  0  0
   13.6191   -2.5750   -2.1503 C   0  0  0  0  0
   14.5081   -3.6058   -1.6460 N   0  0  0  0  0
   14.8497   -4.7794   -2.2530 C   0  0  0  0  0
   15.7155   -5.4807   -1.7229 O   0  0  0  0  0
   14.1897   -5.2001   -3.5727 C   0  0  0  0  0
   15.2028   -5.2183   -4.6364 N   0  0  0  0  0
    1.6765    4.0762    3.9823 C   0  0  0  0  0
    0.8222    3.2390    4.2638 O   0  0  0  0  0
    1.8483    4.5536    2.7016 N   0  0  0  0  0
    0.9537    4.1699    1.6172 C   0  0  0  0  0
   -0.2271    5.1530    1.5245 C   0  0  0  0  0
   -1.3270    4.6336    0.5897 C   0  0  0  0  0
   -2.5589    5.5430    0.5255 C   0  0  0  0  0
   -2.2834    6.8864   -0.1515 C   0  0  0  0  0
   -3.5070    7.6755   -0.2603 N   0  0  0  0  0
    1.7646    4.1586    0.3088 C   0  0  0  0  0
    2.0809    5.1839   -0.2910 O   0  0  0  0  0
    2.1663    2.9041   -0.0920 N   0  0  0  0  0
    2.9556    2.6999   -1.2902 C   0  0  0  0  0
    4.3199    2.0994   -0.9576 C   0  0  0  0  0
    4.5508    1.4306    0.0394 O   0  0  0  0  0
    5.2804    2.2746   -1.9140 N   0  0  0  0  0
    3.7725    5.2846    7.5329 H   0  0  0  0  0
    2.6946    4.1294    8.3429 H   0  0  0  0  0
    1.6715    5.8535    6.5234 H   0  0  0  0  0
    1.1451    4.1699    6.5116 H   0  0  0  0  0
    3.0952    5.5894    4.6522 H   0  0  0  0  0
    4.8375    3.1919    7.0550 H   0  0  0  0  0
    3.2882    2.3666    6.7453 H   0  0  0  0  0
    5.9540    2.2019    5.6174 H   0  0  0  0  0
    7.8763    1.9463    4.0060 H   0  0  0  0  0
    6.9599    2.8042    2.7735 H   0  0  0  0  0
    8.0166    0.3625    1.0886 H   0  0  0  0  0
    8.0420   -1.3989    0.9251 H   0  0  0  0  0
   10.3038   -0.5382    0.6141 H   0  0  0  0  0
   11.4560    1.3557    0.7114 H   0  0  0  0  0
   10.2189    3.4059    2.4050 H   0  0  0  0  0
   11.3868    1.9828    4.1787 H   0  0  0  0  0
   12.7847    1.9433    5.9063 H   0  0  0  0  0
   12.8341    3.0824    7.8206 H   0  0  0  0  0
   12.8219    5.7255    8.1802 H   0  0  0  0  0
   10.1311    3.9280    6.9815 H   0  0  0  0  0
    7.9765    5.7972    7.3096 H   0  0  0  0  0
    6.5175    4.9813    4.9415 H   0  0  0  0  0
    9.5419    5.8283    4.6399 H   0  0  0  0  0
    7.8914    6.3967    4.7597 H   0  0  0  0  0
   10.8642    8.8021    5.9385 H   0  0  0  0  0
   11.2220    7.1964    5.4513 H   0  0  0  0  0
   11.0839    3.7870    9.8439 H   0  0  0  0  0
   12.8233    3.9389   10.0015 H   0  0  0  0  0
   12.5714    6.3359   10.7190 H   0  0  0  0  0
   10.8221    6.2041   10.5568 H   0  0  0  0  0
    9.6880    5.7845   12.3799 H   0  0  0  0  0
   10.3473    4.9014   13.7232 H   0  0  0  0  0
   14.8316    3.6188    4.3394 H   0  0  0  0  0
   14.7795    1.8755    4.4132 H   0  0  0  0  0
   15.2513    0.6819    6.6190 H   0  0  0  0  0
   16.5539    0.7958    8.7153 H   0  0  0  0  0
   17.4123    2.9714    9.5372 H   0  0  0  0  0
   16.9784    5.0454    8.2476 H   0  0  0  0  0
   15.6802    4.9551    6.1515 H   0  0  0  0  0
   11.3445    5.0506    0.9451 H   0  0  0  0  0
   10.3654    3.9172    0.0468 H   0  0  0  0  0
   11.3960    2.2588   -1.5125 H   0  0  0  0  0
   13.3509    1.6884   -2.8897 H   0  0  0  0  0
   15.7478    4.4974   -0.6861 H   0  0  0  0  0
   13.8068    5.0823    0.6983 H   0  0  0  0  0
   15.5513    2.1191   -3.2842 H   0  0  0  0  0
   10.5497   -1.6339    3.3422 H   0  0  0  0  0
    9.9897   -2.5855   -0.1547 H   0  0  0  0  0
   10.5217   -4.2335    0.1746 H   0  0  0  0  0
   12.8821   -3.2586    0.2155 H   0  0  0  0  0
   13.9852   -1.6133   -1.7760 H   0  0  0  0  0
   13.6365   -2.5485   -3.2421 H   0  0  0  0  0
   15.0664   -3.4143   -0.8223 H   0  0  0  0  0
   13.3684   -4.5444   -3.8621 H   0  0  0  0  0
   13.7736   -6.2028   -3.4309 H   0  0  0  0  0
   14.8298   -5.7174   -5.4430 H   0  0  0  0  0
   15.9901   -5.7842   -4.3043 H   0  0  0  0  0
    2.7226    5.0227    2.4705 H   0  0  0  0  0
    0.5711    3.1621    1.8166 H   0  0  0  0  0
    0.1284    6.1328    1.1846 H   0  0  0  0  0
   -0.6566    5.3081    2.5225 H   0  0  0  0  0
   -1.6527    3.6476    0.9445 H   0  0  0  0  0
   -0.9295    4.4891   -0.4216 H   0  0  0  0  0
   -2.9507    5.7037    1.5376 H   0  0  0  0  0
   -3.3409    5.0128   -0.0338 H   0  0  0  0  0
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    2.1808    2.1590    0.5983 H   0  0  0  0  0
    3.0801    3.6333   -1.8450 H   0  0  0  0  0
    2.4156    1.9813   -1.9141 H   0  0  0  0  0
    5.1759    2.9410   -2.6705 H   0  0  0  0  0
    6.2022    1.9125   -1.7174 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Terlipressin

>  <PubChem CID>
72081

>  <Formula>
C52H74N16O15S2

>  <Molecular Weight>
1227.381000

>  <IUPAC Name>
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-5.8

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
BENFXAYNYRLAIU-QSVFAHTRSA-N

