
 Relcovaptan

 68 72  0  0  0  0  0  0  0  0999 V2000
    9.9428   11.5409   -2.9279 C   0  0  0  0  0
    8.7328   11.1673   -3.5757 O   0  0  0  0  0
    7.9518   10.2083   -2.9888 C   0  0  0  0  0
    6.8353    9.7269   -3.7026 C   0  0  0  0  0
    6.0376    8.7139   -3.1455 C   0  0  0  0  0
    6.3177    8.2164   -1.8752 C   0  0  0  0  0
    7.4119    8.6949   -1.1545 C   0  0  0  0  0
    8.2242    9.6797   -1.7160 C   0  0  0  0  0
    5.2722    6.9445   -1.1732 S   0  0  0  0  0
    5.3128    5.8494   -2.1118 O   0  0  0  0  0
    5.7008    6.8097    0.2010 O   0  0  0  0  0
    3.7812    7.7158   -1.2085 N   0  0  0  0  0
    3.4808    8.8718   -0.2760 C   0  0  0  0  0
    2.0509    9.3358   -0.7593 C   0  0  0  0  0
    1.4926    7.9760   -1.1754 C   0  0  0  0  0
    2.5304    7.0541   -1.4111 C   0  0  0  0  0
    2.2557    5.7723   -1.8468 C   0  0  0  0  0
    0.9135    5.3955   -1.9887 C   0  0  0  0  0
   -0.1204    6.3077   -1.7256 C   0  0  0  0  0
    0.1595    7.6143   -1.3285 C   0  0  0  0  0
   -1.7582    5.8137   -1.9039 Cl  0  0  0  0  0
    2.1643   10.3421   -1.9381 C   0  0  0  0  0
    2.4068    9.8640   -3.2507 C   0  0  0  0  0
    2.5879   10.7186   -4.3428 C   0  0  0  0  0
    2.5295   12.0907   -4.1665 C   0  0  0  0  0
    2.2928   12.6014   -2.8963 C   0  0  0  0  0
    2.1178   11.7448   -1.7963 C   0  0  0  0  0
    1.8278   12.5425   -0.2931 Cl  0  0  0  0  0
    1.2187    9.7793    0.3063 O   0  0  0  0  0
    3.4451    8.3512    1.1927 C   0  0  0  0  0
    3.1619    7.1798    1.4621 O   0  0  0  0  0
    3.7663    9.2196    2.2144 N   0  0  0  0  0
    3.9476   10.6556    2.1247 C   0  0  0  0  0
    3.9744   11.1586    3.5624 C   0  0  0  0  0
    3.2539   10.0655    4.3450 C   0  0  0  0  0
    3.6760    8.7910    3.6178 C   0  0  0  0  0
    5.0159    8.2709    4.1803 C   0  0  0  0  0
    5.1894    8.0045    5.3678 O   0  0  0  0  0
    6.0465    8.1310    3.2900 N   0  0  0  0  0
    6.4035   10.1001   -4.9503 O   0  0  0  0  0
    6.8328   11.3543   -5.4614 C   0  0  0  0  0
   10.6157   10.6835   -2.8216 H   0  0  0  0  0
    9.7429   12.0128   -1.9604 H   0  0  0  0  0
   10.4443   12.2818   -3.5579 H   0  0  0  0  0
    5.1996    8.3208   -3.7163 H   0  0  0  0  0
    7.6546    8.2943   -0.1728 H   0  0  0  0  0
    9.0757   10.0123   -1.1294 H   0  0  0  0  0
    4.2326    9.6591   -0.3879 H   0  0  0  0  0
    3.0336    5.0470   -2.0514 H   0  0  0  0  0
    0.6745    4.3791   -2.2972 H   0  0  0  0  0
   -0.6362    8.3244   -1.1250 H   0  0  0  0  0
    2.4734    8.7984   -3.4639 H   0  0  0  0  0
    2.7811   10.3026   -5.3299 H   0  0  0  0  0
    2.6668   12.7592   -5.0123 H   0  0  0  0  0
    2.2460   13.6811   -2.7660 H   0  0  0  0  0
    0.8241   10.6336    0.0646 H   0  0  0  0  0
    3.1032   11.0751    1.5848 H   0  0  0  0  0
    4.8724   10.8813    1.5864 H   0  0  0  0  0
    5.0084   11.2524    3.9129 H   0  0  0  0  0
    3.4923   12.1350    3.6680 H   0  0  0  0  0
    3.5096   10.0808    5.4085 H   0  0  0  0  0
    2.1692   10.2034    4.2525 H   0  0  0  0  0
    2.9355    7.9926    3.7409 H   0  0  0  0  0
    5.8061    7.8994    2.3298 H   0  0  0  0  0
    6.8684    7.6733    3.6597 H   0  0  0  0  0
    6.2149   11.5824   -6.3357 H   0  0  0  0  0
    7.8691   11.3047   -5.8086 H   0  0  0  0  0
    6.6806   12.1611   -4.7368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
Relcovaptan

>  <PubChem CID>
60943

>  <Formula>
C28H27Cl2N3O7S

>  <Molecular Weight>
620.498000

>  <IUPAC Name>
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCCC5C(=O)N)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC

>  <InChI Std. ID>
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1

>  <InChI Key>
CEBYCSRFKCEUSW-NAYZPBBASA-N

