
 CHEMBL331238

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.0891   -0.2141    0.2779 C   0  0  0  0  0
    2.5806   -0.0605    0.2767 C   0  0  0  0  0
    3.2073    1.1789    0.1511 C   0  0  0  0  0
    4.6124    1.2586    0.1559 C   0  0  0  0  0
    5.3498    0.0508    0.2205 C   0  0  0  0  0
    4.6326   -1.1488    0.3492 C   0  0  0  0  0
    3.2784   -1.2077    0.3967 N   0  0  0  0  0
    5.3003   -2.3819    0.5037 N   0  0  0  0  0
    4.8871   -3.2250   -0.3240 N   0  0  0  0  0
    5.5442   -4.4624   -0.1636 C   0  0  0  0  0
    4.8152   -5.6599   -0.0536 C   0  0  0  0  0
    5.4707   -6.8934    0.0650 C   0  0  0  0  0
    6.8650   -6.9502    0.0674 C   0  0  0  0  0
    7.5943   -5.7677   -0.0618 C   0  0  0  0  0
    6.9460   -4.5343   -0.1759 C   0  0  0  0  0
    9.3648   -5.8007   -0.0451 S   0  0  0  0  0
    9.8310   -4.5715    0.5556 O   0  0  0  0  0
    9.7967   -7.0942    0.4389 O   0  0  0  0  0
    9.7664   -5.7652   -1.6057 O   0  0  0  0  0
    3.0865   -5.6635   -0.0607 Cl  0  0  0  0  0
    6.8555    0.0066    0.1696 C   0  0  0  0  0
    7.3175    0.5704   -1.0489 O   0  0  0  0  0
    8.8835    0.8679   -1.1110 P   0  0  0  0  0
    9.4338    1.7885   -0.0703 O   0  0  0  0  0
    9.5851   -0.5569   -1.2144 O   0  0  0  0  0
    9.1422    1.4274   -2.5823 O   0  0  0  0  0
    5.2515    2.6268    0.0083 C   0  0  0  0  0
    6.4806    2.7312    0.7013 O   0  0  0  0  0
    7.2501    4.1232    0.5650 P   0  0  0  0  0
    6.5127    5.3330    1.0255 O   0  0  0  0  0
    8.6797    3.8933    1.2241 O   0  0  0  0  0
    7.6204    4.2427   -0.9897 O   0  0  0  0  0
    2.5020    2.3424    0.0025 O   0  0  0  0  0
    0.8051   -1.2656    0.3953 H   0  0  0  0  0
    0.6699    0.1420   -0.6681 H   0  0  0  0  0
    0.6485    0.3461    1.1080 H   0  0  0  0  0
    4.8958   -7.8128    0.1558 H   0  0  0  0  0
    7.3659   -7.9113    0.1659 H   0  0  0  0  0
    7.5286   -3.6206   -0.2743 H   0  0  0  0  0
   10.5163   -6.3852   -1.7315 H   0  0  0  0  0
    7.2433   -1.0149    0.2178 H   0  0  0  0  0
    7.2752    0.5272    1.0372 H   0  0  0  0  0
    9.3990   -0.9770   -2.0736 H   0  0  0  0  0
    9.3195    2.3875   -2.5462 H   0  0  0  0  0
    4.5949    3.4051    0.4112 H   0  0  0  0  0
    5.4078    2.8220   -1.0582 H   0  0  0  0  0
    9.1297    3.1032    0.8336 H   0  0  0  0  0
    7.4593    5.1697   -1.2574 H   0  0  0  0  0
    1.5485    2.1699    0.0588 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 39  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 47  1  0  0  0
 32 48  1  0  0  0
 33 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331238

>  <PubChem CID>
135528154

>  <Formula>
C14H16ClN3O12P2S

>  <Molecular Weight>
547.749000

>  <IUPAC Name>
4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzenesulfonic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)S(=O)(=O)O)Cl)COP(=O)(O)O)COP(=O)(O)O)O

>  <Isomeric SMILES>
CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)S(=O)(=O)O)Cl)COP(=O)(O)O)COP(=O)(O)O)O

>  <InChI Std. ID>
InChI=1S/C14H16ClN3O12P2S/c1-7-13(19)9(5-29-31(20,21)22)10(6-30-32(23,24)25)14(16-7)18-17-12-4-8(33(26,27)28)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H2,20,21,22)(H2,23,24,25)(H,26,27,28)

>  <InChI Key>
IANSGZBOXIJPDE-UHFFFAOYSA-N

