
 Tolvaptan

 57 60  0  0  0  0  0  0  0  0999 V2000
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   -0.0208    3.7938    1.3712 C   0  0  0  0  0
    0.0537    5.0700    0.7872 C   0  0  0  0  0
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   -0.8453    2.8207    0.7711 C   0  0  0  0  0
   -0.9504    1.4362    1.3327 C   0  0  0  0  0
   -1.0544    1.2861    2.5440 O   0  0  0  0  0
   -0.9047    0.4364    0.3792 N   0  0  0  0  0
   -0.9370   -0.9583    0.5807 C   0  0  0  0  0
   -0.9491   -1.5763    1.8325 C   0  0  0  0  0
   -0.9520   -2.9846    1.9582 C   0  0  0  0  0
   -0.9488   -3.7835    0.7956 C   0  0  0  0  0
   -0.9090   -3.1519   -0.4563 C   0  0  0  0  0
   -0.9189   -1.7591   -0.5610 C   0  0  0  0  0
   -0.8901   -5.2810    0.8799 C   0  0  0  0  0
   -0.1178   -5.7690    1.7043 O   0  0  0  0  0
   -1.6167   -6.0876   -0.0143 N   0  0  0  0  0
   -1.4816   -7.5474    0.0854 C   0  0  0  0  0
   -0.5971   -8.1373   -1.0034 C   0  0  0  0  0
   -1.2276   -8.0523   -2.3944 C   0  0  0  0  0
   -1.5192   -6.6373   -2.9051 C   0  0  0  0  0
   -2.6667   -5.9253   -2.2172 C   0  0  0  0  0
   -2.6781   -5.6376   -0.8379 C   0  0  0  0  0
   -3.7356   -4.9106   -0.2720 C   0  0  0  0  0
   -4.7789   -4.4453   -1.0717 C   0  0  0  0  0
   -4.7626   -4.6996   -2.4384 C   0  0  0  0  0
   -3.7202   -5.4300   -3.0092 C   0  0  0  0  0
   -6.0293   -4.0985   -3.4347 Cl  0  0  0  0  0
   -0.3503   -5.8267   -2.8570 O   0  0  0  0  0
   -0.8937   -3.5744    3.3432 C   0  0  0  0  0
    1.4613    4.3402    2.8430 H   0  0  0  0  0
    1.3749    2.6143    2.5060 H   0  0  0  0  0
    0.1003    3.4141    3.4797 H   0  0  0  0  0
    0.6806    5.8409    1.2322 H   0  0  0  0  0
   -0.5941    6.3662   -0.8071 H   0  0  0  0  0
   -2.0676    4.6600   -1.8379 H   0  0  0  0  0
   -2.2681    2.4242   -0.8253 H   0  0  0  0  0
   -0.7958    0.7319   -0.5840 H   0  0  0  0  0
   -0.9304   -0.9782    2.7402 H   0  0  0  0  0
   -0.8546   -3.7241   -1.3755 H   0  0  0  0  0
   -0.9030   -1.3178   -1.5549 H   0  0  0  0  0
   -1.0570   -7.8121    1.0605 H   0  0  0  0  0
   -2.4803   -8.0031    0.0614 H   0  0  0  0  0
   -0.4242   -9.1965   -0.7755 H   0  0  0  0  0
    0.3875   -7.6559   -0.9976 H   0  0  0  0  0
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    0.1177   -3.9353    3.5550 H   0  0  0  0  0
   -1.6114   -4.3924    3.4531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 32  1  0  0  0
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 32 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
Tolvaptan

>  <PubChem CID>
216237

>  <Formula>
C26H25ClN2O3

>  <Molecular Weight>
448.947000

>  <IUPAC Name>
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C

>  <InChI Std. ID>
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)

>  <InChI Key>
GYHCTFXIZSNGJT-UHFFFAOYSA-N

