
 NF 340

 90 91  0  0  0  0  0  0  0  0999 V2000
    5.6532    3.0935    4.2560 C   0  0  0  0  0
    5.3293    1.7469    3.6644 C   0  0  0  0  0
    4.1411    1.5003    2.9447 C   0  0  0  0  0
    3.9270    0.2034    2.4833 C   0  0  0  0  0
    4.9920   -0.7052    2.4194 C   0  0  0  0  0
    6.1659   -0.4797    3.1172 C   0  0  0  0  0
    6.3109    0.7353    3.7761 C   0  0  0  0  0
    4.9327   -1.8123    1.4443 C   0  0  0  0  0
    5.0816   -2.9633    1.8272 O   0  0  0  0  0
    4.5564   -1.5647    0.1261 N   0  0  0  0  0
    4.4965   -0.3688   -0.6419 C   0  0  0  0  0
    3.5858   -0.3278   -1.7398 C   0  0  0  0  0
    2.8962   -1.4403   -2.2268 C   0  0  0  0  0
    1.8452   -1.2670   -3.1396 C   0  0  0  0  0
    1.4987   -0.0194   -3.6536 C   0  0  0  0  0
    2.2039    1.0822   -3.2420 C   0  0  0  0  0
    3.2269    0.9286   -2.3082 C   0  0  0  0  0
    3.8561    2.0743   -1.8972 C   0  0  0  0  0
    4.8219    2.0155   -0.9057 C   0  0  0  0  0
    5.1539    0.8094   -0.2774 C   0  0  0  0  0
    5.5437    3.5929   -0.3644 S   0  0  0  0  0
    5.0941    3.6236    1.0199 O   0  0  0  0  0
    6.9471    3.3649   -0.6262 O   0  0  0  0  0
    4.8185    4.5409   -1.1986 O   0  0  0  0  0
    0.4586   -2.4355   -3.0340 S   0  0  0  0  0
    0.9360   -3.1681   -1.8717 O   0  0  0  0  0
   -0.4957   -1.3966   -2.6664 O   0  0  0  0  0
    0.4541   -3.0185   -4.3588 O   0  0  0  0  0
    3.3299    2.6069    2.5058 N   0  0  0  0  0
    2.3417    2.5927    1.5738 C   0  0  0  0  0
    1.7947    1.5446    1.1710 O   0  0  0  0  0
    1.9845    3.7828    0.9777 N   0  0  0  0  0
    0.7170    3.9610    0.3358 C   0  0  0  0  0
    0.5142    4.5959   -0.9011 C   0  0  0  0  0
   -0.7775    4.5838   -1.5000 C   0  0  0  0  0
   -1.8550    3.9282   -0.9168 C   0  0  0  0  0
   -1.6471    3.3219    0.3080 C   0  0  0  0  0
   -0.3996    3.4099    0.9605 C   0  0  0  0  0
   -2.4304    2.1392    0.6725 C   0  0  0  0  0
   -1.6257    1.2214    0.9251 O   0  0  0  0  0
   -3.8070    2.1925    0.5028 N   0  0  0  0  0
   -4.7961    1.1729    0.7265 C   0  0  0  0  0
   -4.5006   -0.1867    0.9524 C   0  0  0  0  0
   -3.2665   -0.7085    0.5966 C   0  0  0  0  0
   -2.7185   -1.8138    1.2139 C   0  0  0  0  0
   -3.5970   -2.6920    1.8371 C   0  0  0  0  0
   -4.9712   -2.3456    1.9268 C   0  0  0  0  0
   -5.4392   -1.0687    1.5232 C   0  0  0  0  0
   -6.7718   -0.6219    1.6493 C   0  0  0  0  0
   -7.1043    0.6869    1.2664 C   0  0  0  0  0
   -6.1260    1.5892    0.8284 C   0  0  0  0  0
   -8.8286    1.2570    1.4400 S   0  0  0  0  0
   -8.7319    2.6762    1.1057 O   0  0  0  0  0
   -9.5147    0.4256    0.4592 O   0  0  0  0  0
   -9.0957    0.9628    2.8433 O   0  0  0  0  0
   -0.9633   -2.0141    1.0232 S   0  0  0  0  0
   -0.5810   -1.3547   -0.2428 O   0  0  0  0  0
   -0.1328   -1.0326    1.7743 O   0  0  0  0  0
   -0.5669   -3.3794    1.1567 O   0  0  0  0  0
    1.6070    5.2022   -1.7336 C   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    5.9992    3.7791    3.4782 H   0  0  0  0  0
    6.4444    3.0112    5.0090 H   0  0  0  0  0
    4.7757    3.5131    4.7567 H   0  0  0  0  0
    2.9957   -0.1127    2.0703 H   0  0  0  0  0
    6.9764   -1.2065    3.1092 H   0  0  0  0  0
    7.2416    0.9318    4.3087 H   0  0  0  0  0
    4.5311   -2.4547   -0.3822 H   0  0  0  0  0
    3.1112   -2.4599   -1.8932 H   0  0  0  0  0
    0.6342    0.0719   -4.3189 H   0  0  0  0  0
    1.9323    2.0556   -3.6578 H   0  0  0  0  0
    3.6419    3.0304   -2.3719 H   0  0  0  0  0
    5.9462    0.8321    0.4701 H   0  0  0  0  0
    3.8595    3.4884    2.5293 H   0  0  0  0  0
    2.7643    4.3958    0.7061 H   0  0  0  0  0
   -0.9367    5.0534   -2.4741 H   0  0  0  0  0
   -2.7984    3.8376   -1.4556 H   0  0  0  0  0
   -0.3153    2.9721    1.9582 H   0  0  0  0  0
   -4.2312    3.1048    0.3375 H   0  0  0  0  0
   -2.7166   -0.2016   -0.1817 H   0  0  0  0  0
   -3.2660   -3.6586    2.2082 H   0  0  0  0  0
   -5.6806   -3.0579    2.3519 H   0  0  0  0  0
   -7.5632   -1.2642    2.0360 H   0  0  0  0  0
   -6.4319    2.6112    0.6157 H   0  0  0  0  0
    1.2119    6.0199   -2.3470 H   0  0  0  0  0
    1.9987    4.4434   -2.4154 H   0  0  0  0  0
    2.4049    5.6118   -1.1167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 68  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 69  1  0  0  0
  7 70  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 71  1  0  0  0
 11 20  1  0  0  0
 11 12  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 72  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 73  1  0  0  0
 16 17  1  0  0  0
 16 74  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 75  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 76  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 29 30  1  0  0  0
 29 77  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 79  1  0  0  0
 36 37  1  0  0  0
 36 80  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 38 81  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 82  1  0  0  0
 42 51  1  0  0  0
 42 43  2  0  0  0
 43 48  1  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 44 83  1  0  0  0
 45 46  1  0  0  0
 45 56  1  0  0  0
 46 47  2  0  0  0
 46 84  1  0  0  0
 47 48  1  0  0  0
 47 85  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 49 86  1  0  0  0
 50 51  2  0  0  0
 50 52  1  0  0  0
 51 87  1  0  0  0
 52 55  1  0  0  0
 52 54  2  0  0  0
 52 53  2  0  0  0
 56 59  1  0  0  0
 56 58  2  0  0  0
 56 57  2  0  0  0
 60 88  1  0  0  0
 60 89  1  0  0  0
 60 90  1  0  0  0
M  CHG  8  24  -1  28  -1  55  -1  59  -1  61   1  62   1  63   1  64   1
M  END

>  <Chemical Name>
NF 340

>  <PubChem CID>
90488883

>  <Formula>
C37H26N4Na4O15S4

>  <Molecular Weight>
986.827000

>  <IUPAC Name>
tetrasodium;4-[[3-[[5-[(3,7-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-4-methylbenzoyl]amino]naphthalene-2,6-disulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=C3C=C(C=CC3=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C=C(C=CC6=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)NC2=C3C=C(C=CC3=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C=C(C=CC6=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C37H30N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4

>  <InChI Key>
SJMHXBFWMZYDBY-UHFFFAOYSA-J

