
 CHEMBL47635

 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.7066    0.4237   -0.9353 C   0  0  0  0  0
    0.1573    0.3107    0.3278 C   0  0  0  0  0
    0.4777   -1.1546    0.6385 C   0  0  0  0  0
    1.4250    1.1754    0.2366 C   0  0  0  0  0
    2.3125    0.9655   -0.7536 C   0  0  0  0  0
    3.5174    1.6758   -1.1151 C   0  0  0  0  0
    4.0027    2.8184   -0.6131 C   0  0  0  0  0
    3.4651    3.5710    0.5253 C   0  0  0  0  0
    4.2607    4.6573    0.6573 C   0  0  0  0  0
    5.2717    4.6501   -0.3908 C   0  0  0  0  0
    5.1535    3.5441   -1.1429 C   0  0  0  0  0
    5.9892    3.1922   -2.3311 C   0  0  0  0  0
    7.2429    2.3802   -1.9833 C   0  0  0  0  0
    8.1944    3.1477   -1.0690 C   0  0  0  0  0
    9.4937    2.4185   -0.8829 C   0  0  0  0  0
   10.6083    3.0561   -1.0408 N   0  0  0  0  0
   11.7380    2.3351   -0.7815 N   0  0  0  0  0
   12.9917    2.9364   -0.8497 C   0  0  0  0  0
   14.3206    2.0013   -0.4886 S   0  0  0  0  0
   12.8891    4.2581   -1.2202 N   0  0  0  0  0
   13.7982    5.3002   -1.4619 C   0  0  0  0  0
   15.1838    5.2102   -1.3506 C   0  0  0  0  0
   15.9941    6.3173   -1.6330 C   0  0  0  0  0
   15.4258    7.5265   -2.0278 C   0  0  0  0  0
   14.0443    7.6311   -2.1372 C   0  0  0  0  0
   13.2381    6.5267   -1.8543 C   0  0  0  0  0
    4.2869    5.7756    1.6622 C   0  0  0  0  0
    5.2932    6.5509    1.7138 O   0  0  0  0  0
    3.3272    5.9542    2.4700 O   0  0  0  0  0
    2.3865    3.2100    1.4065 C   0  0  0  0  0
    1.5298    2.1865    1.2794 C   0  0  0  0  0
    4.3877    7.6212    3.3421 Na  0  0  0  0  0
   -0.9326    1.4714   -1.1624 H   0  0  0  0  0
   -1.6593   -0.0992   -0.7956 H   0  0  0  0  0
   -0.2169   -0.0158   -1.8111 H   0  0  0  0  0
   -0.4742    0.6705    1.1519 H   0  0  0  0  0
    1.0350   -1.6336   -0.1731 H   0  0  0  0  0
   -0.4465   -1.7252    0.7862 H   0  0  0  0  0
    1.0711   -1.2394    1.5552 H   0  0  0  0  0
    2.1048    0.1538   -1.4511 H   0  0  0  0  0
    4.0309    1.2214   -1.9589 H   0  0  0  0  0
    6.0059    5.4343   -0.5146 H   0  0  0  0  0
    6.2975    4.1158   -2.8393 H   0  0  0  0  0
    5.3930    2.6459   -3.0710 H   0  0  0  0  0
    7.7623    2.1222   -2.9159 H   0  0  0  0  0
    6.9616    1.4285   -1.5147 H   0  0  0  0  0
    7.7578    3.2633   -0.0710 H   0  0  0  0  0
    8.3978    4.1468   -1.4744 H   0  0  0  0  0
    9.4447    1.3647   -0.5572 H   0  0  0  0  0
   11.6873    1.3617   -0.4946 H   0  0  0  0  0
   11.9024    4.4785   -1.3457 H   0  0  0  0  0
   15.6813    4.2978   -1.0501 H   0  0  0  0  0
   17.0738    6.2282   -1.5446 H   0  0  0  0  0
   16.0593    8.3800   -2.2489 H   0  0  0  0  0
   13.5904    8.5703   -2.4445 H   0  0  0  0  0
   12.1604    6.6338   -1.9493 H   0  0  0  0  0
    2.2555    3.8409    2.2820 H   0  0  0  0  0
    0.7956    2.1030    2.0810 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  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  CHG  2  29  -1  32   1
M  END

>  <Chemical Name>
CHEMBL47635

>  <PubChem CID>
44291663

>  <Formula>
C25H26N3NaO2S

>  <Molecular Weight>
455.552000

>  <IUPAC Name>
sodium;3-[(4E)-4-(phenylcarbamothioylhydrazinylidene)butyl]-6-propan-2-ylazulene-1-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C2C(=C(C=C2CCCC=NNC(=S)NC3=CC=CC=C3)C(=O)[O-])C=C1.[Na+]

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2CCC/C=N/NC(=S)NC3=CC=CC=C3)C(=O)[O-])C=C1.[Na+]

>  <InChI Std. ID>
InChI=1S/C25H27N3O2S.Na/c1-17(2)18-11-13-21-19(16-23(24(29)30)22(21)14-12-18)8-6-7-15-26-28-25(31)27-20-9-4-3-5-10-20;/h3-5,9-17H,6-8H2,1-2H3,(H,29,30)(H2,27,28,31);/q;+1/p-1/b26-15+;

>  <InChI Key>
CSRJGNIDCWBRIV-UUXIZDQESA-M

