
 CHEMBL297315

 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.2575    2.1852    0.6589 C   0  0  0  0  0
    0.3128    3.2943   -0.2312 C   0  0  0  0  0
   -0.4222    4.6183    0.0196 C   0  0  0  0  0
    1.8447    3.3584   -0.1030 C   0  0  0  0  0
    2.5770    2.7037   -1.0237 C   0  0  0  0  0
    4.0060    2.5335   -1.1582 C   0  0  0  0  0
    4.9941    3.0880   -0.4450 C   0  0  0  0  0
    4.8446    4.0041    0.6892 C   0  0  0  0  0
    6.1016    4.3392    1.0598 C   0  0  0  0  0
    7.0634    3.6595    0.2007 C   0  0  0  0  0
    6.4199    2.8837   -0.6851 C   0  0  0  0  0
    7.0514    1.9873   -1.6975 C   0  0  0  0  0
    7.2504    0.5783   -1.1352 C   0  0  0  0  0
    7.8852   -0.3542   -2.1607 C   0  0  0  0  0
    8.1609   -1.6829   -1.5142 C   0  0  0  0  0
    7.3197   -2.6611   -1.6220 N   0  0  0  0  0
    7.6982   -3.7912   -0.9513 N   0  0  0  0  0
    6.8839   -4.9040   -0.8387 C   0  0  0  0  0
    7.2820   -5.8826   -0.2157 O   0  0  0  0  0
    5.6746   -4.7420   -1.4658 N   0  0  0  0  0
    4.5947   -5.6357   -1.5324 C   0  0  0  0  0
    4.5969   -6.8969   -0.9322 C   0  0  0  0  0
    3.4822   -7.7350   -1.0360 C   0  0  0  0  0
    2.3561   -7.3188   -1.7415 C   0  0  0  0  0
    2.3435   -6.0629   -2.3434 C   0  0  0  0  0
    3.4579   -5.2251   -2.2386 C   0  0  0  0  0
    6.6241    5.1912    2.1828 C   0  0  0  0  0
    5.8573    5.9613    2.8342 O   0  0  0  0  0
    7.8542    5.1320    2.4993 O   0  0  0  0  0
    3.6354    4.3971    1.3645 C   0  0  0  0  0
    2.3710    4.1013    1.0330 C   0  0  0  0  0
    7.4995    6.5344    4.0958 Na  0  0  0  0  0
    0.1841    1.2150    0.4039 H   0  0  0  0  0
   -1.3411    2.0994    0.5237 H   0  0  0  0  0
   -0.0637    2.3760    1.7198 H   0  0  0  0  0
    0.0679    3.0230   -1.2684 H   0  0  0  0  0
   -0.4410    4.8866    1.0812 H   0  0  0  0  0
   -1.4663    4.5373   -0.3040 H   0  0  0  0  0
    0.0367    5.4412   -0.5380 H   0  0  0  0  0
    2.0375    2.1768   -1.8122 H   0  0  0  0  0
    4.2700    1.8656   -1.9751 H   0  0  0  0  0
    8.1342    3.7488    0.3160 H   0  0  0  0  0
    8.0276    2.3977   -1.9871 H   0  0  0  0  0
    6.4572    1.9570   -2.6177 H   0  0  0  0  0
    6.2894    0.1594   -0.8096 H   0  0  0  0  0
    7.8845    0.6228   -0.2391 H   0  0  0  0  0
    8.8391    0.0488   -2.5176 H   0  0  0  0  0
    7.2211   -0.4937   -3.0196 H   0  0  0  0  0
    9.0805   -1.7540   -0.9042 H   0  0  0  0  0
    8.5913   -3.8503   -0.4757 H   0  0  0  0  0
    5.6016   -3.8347   -1.9121 H   0  0  0  0  0
    5.4537   -7.2580   -0.3721 H   0  0  0  0  0
    3.4992   -8.7131   -0.5621 H   0  0  0  0  0
    1.4914   -7.9723   -1.8205 H   0  0  0  0  0
    1.4664   -5.7339   -2.8941 H   0  0  0  0  0
    3.4257   -4.2487   -2.7144 H   0  0  0  0  0
    3.7685    4.9873    2.2683 H   0  0  0  0  0
    1.6225    4.4828    1.7248 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>
CHEMBL297315

>  <PubChem CID>
44292327

>  <Formula>
C25H26N3NaO3

>  <Molecular Weight>
439.491000

>  <IUPAC Name>
sodium;3-[(4Z)-4-(phenylcarbamoylhydrazinylidene)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(=O)NC3=CC=CC=C3)C(=O)[O-])C=C1.[Na+]

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

>  <InChI Std. ID>
InChI=1S/C25H27N3O3.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>
JHLRITCPWGUIOT-JCYJKQRTSA-M

