
 AC1L9PN3

110109  0  0  0  0  0  0  0  0999 V2000
    7.0315    2.2153    3.4584 C   0  0  0  0  0
    6.8921    2.3459    1.9375 C   0  0  0  0  0
    8.2618    2.5775    1.3112 C   0  0  0  0  0
    6.1704    1.1386    1.3322 C   0  0  0  0  0
    5.1293    1.2528    0.4003 C   0  0  0  0  0
    4.4024    0.1191    0.0847 C   0  0  0  0  0
    4.5168   -1.0482    0.8647 C   0  0  0  0  0
    5.6265   -1.2267    1.6552 C   0  0  0  0  0
    6.4786   -0.1431    1.8419 C   0  0  0  0  0
    3.3072   -1.8905    0.9325 C   0  0  0  0  0
    2.4390   -1.5969    0.0570 O   0  0  0  0  0
    2.7412   -2.4309    2.0810 N   0  0  0  0  0
    3.1322   -2.0751    3.4194 C   0  0  0  0  0
    2.9321   -0.7723    4.0311 C   0  0  0  0  0
    1.8326    0.1527    3.8763 C   0  0  0  0  0
    1.8924    1.4675    4.3199 C   0  0  0  0  0
    3.0901    1.9395    4.7928 C   0  0  0  0  0
    4.0789    1.0539    5.1874 C   0  0  0  0  0
    3.9752   -0.3422    4.9091 C   0  0  0  0  0
    4.9043   -1.3262    5.3597 C   0  0  0  0  0
    4.7911   -2.6763    5.0101 C   0  0  0  0  0
    3.9137   -3.0526    4.0245 C   0  0  0  0  0
    6.4333   -0.9339    6.2876 S   0  0  0  0  0
    7.2961   -0.6091    5.1552 O   0  0  0  0  0
    6.0286    0.1519    7.1614 O   0  0  0  0  0
    6.7159   -2.2003    6.9535 O   0  0  0  0  0
    3.4562    3.6043    4.1715 S   0  0  0  0  0
    2.2479    4.3309    4.5365 O   0  0  0  0  0
    4.6976    3.9862    4.8045 O   0  0  0  0  0
    3.5050    3.2412    2.7369 O   0  0  0  0  0
    0.4171   -0.0600    2.8925 S   0  0  0  0  0
    0.6146   -1.0534    1.7969 O   0  0  0  0  0
   -0.8694   -0.0446    3.4796 O   0  0  0  0  0
    0.6090    0.9621    1.8001 O   0  0  0  0  0
    4.8035    2.4813   -0.2064 N   0  0  0  0  0
    3.5188    2.9982   -0.5509 C   0  0  0  0  0
    2.4854    2.2605   -0.4542 O   0  0  0  0  0
    3.7571    4.3650   -0.9168 N   0  0  0  0  0
    2.9435    5.5079   -1.2016 C   0  0  0  0  0
    3.1855    6.7521   -0.5401 C   0  0  0  0  0
    2.3223    7.8417   -0.7904 C   0  0  0  0  0
    1.3621    7.7897   -1.7849 C   0  0  0  0  0
    1.2829    6.6757   -2.6191 C   0  0  0  0  0
    2.0826    5.5367   -2.3128 C   0  0  0  0  0
    0.3960    6.8769   -3.8301 C   0  0  0  0  0
   -0.1399    7.9716   -3.9941 O   0  0  0  0  0
    0.2198    5.8810   -4.7569 N   0  0  0  0  0
    0.1049    4.5030   -4.5452 C   0  0  0  0  0
    0.5966    3.5449   -5.4913 C   0  0  0  0  0
    0.9387    3.7855   -6.8751 C   0  0  0  0  0
    1.6222    2.8469   -7.6556 C   0  0  0  0  0
    1.9701    1.6427   -7.0725 C   0  0  0  0  0
    1.5581    1.3216   -5.7698 C   0  0  0  0  0
    0.8326    2.2284   -4.9719 C   0  0  0  0  0
    0.3475    1.8962   -3.6763 C   0  0  0  0  0
   -0.3278    2.8337   -2.8891 C   0  0  0  0  0
   -0.4258    4.1292   -3.3136 C   0  0  0  0  0
    0.5323    0.3494   -2.8954 S   0  0  0  0  0
   -0.2834    0.3744   -1.6131 O   0  0  0  0  0
    0.3165   -0.8904   -3.5446 O   0  0  0  0  0
    1.7149    0.3242   -1.9771 O   0  0  0  0  0
    2.9375    0.4312   -8.0139 S   0  0  0  0  0
    2.8347   -0.7503   -7.1380 O   0  0  0  0  0
    2.2124    0.3321   -9.2680 O   0  0  0  0  0
    4.2523    1.0497   -8.0222 O   0  0  0  0  0
    0.3228    5.2524   -7.7855 S   0  0  0  0  0
   -0.9059    5.5782   -7.0610 O   0  0  0  0  0
    1.4190    6.1887   -7.5788 O   0  0  0  0  0
    0.1113    4.7641   -9.1390 O   0  0  0  0  0
    4.3797    7.1305    0.3480 C   0  0  0  0  0
    4.5744    6.2637    1.5824 C   0  0  0  0  0
    5.6642    7.3191   -0.4728 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
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    6.9767    3.1962    3.9364 H   0  0  0  0  0
    7.9822    1.7598    3.7516 H   0  0  0  0  0
    6.2334    1.6018    3.8719 H   0  0  0  0  0
    6.2795    3.2401    1.7767 H   0  0  0  0  0
    8.9077    1.6997    1.4251 H   0  0  0  0  0
    8.7611    3.4244    1.7958 H   0  0  0  0  0
    8.1773    2.7986    0.2434 H   0  0  0  0  0
    3.8704    0.1399   -0.8574 H   0  0  0  0  0
    5.8457   -2.1475    2.1896 H   0  0  0  0  0
    7.3298   -0.2705    2.5192 H   0  0  0  0  0
    2.7554   -3.4604    2.0102 H   0  0  0  0  0
    1.1175    2.2080    4.1049 H   0  0  0  0  0
    4.9691    1.4817    5.6577 H   0  0  0  0  0
    5.5045   -3.4022    5.4015 H   0  0  0  0  0
    3.9931   -4.0722    3.6559 H   0  0  0  0  0
    5.5348    3.1833   -0.0948 H   0  0  0  0  0
    4.6498    4.7042   -0.5704 H   0  0  0  0  0
    2.4381    8.7880   -0.2589 H   0  0  0  0  0
    0.7590    8.6793   -1.9745 H   0  0  0  0  0
    2.1578    4.7334   -3.0364 H   0  0  0  0  0
   -0.1735    6.2171   -5.6484 H   0  0  0  0  0
    1.8703    3.0550   -8.6971 H   0  0  0  0  0
    1.8331    0.3312   -5.4207 H   0  0  0  0  0
   -0.7735    2.6347   -1.9275 H   0  0  0  0  0
   -0.9010    4.8774   -2.6803 H   0  0  0  0  0
    4.1872    8.1338    0.7599 H   0  0  0  0  0
    5.5540    6.4417    2.0376 H   0  0  0  0  0
    4.4932    5.2000    1.3780 H   0  0  0  0  0
    3.8122    6.5112    2.3295 H   0  0  0  0  0
    5.5223    8.0867   -1.2452 H   0  0  0  0  0
    6.4845    7.6654    0.1677 H   0  0  0  0  0
    5.9879    6.4028   -0.9721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 82  1  0  0  0
  3 83  1  0  0  0
  3 84  1  0  0  0
  3 85  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 86  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 87  1  0  0  0
  9 88  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 89  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 90  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 91  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 92  1  0  0  0
 22 93  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 35 36  1  0  0  0
 35 94  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 95  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 70  1  0  0  0
 41 42  2  0  0  0
 41 96  1  0  0  0
 42 43  1  0  0  0
 42 97  1  0  0  0
 43 44  2  0  0  0
 43 45  1  0  0  0
 44 98  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47 99  1  0  0  0
 48 57  1  0  0  0
 48 49  2  0  0  0
 49 54  1  0  0  0
 49 50  1  0  0  0
 50 51  2  0  0  0
 50 66  1  0  0  0
 51 52  1  0  0  0
 51100  1  0  0  0
 52 53  2  0  0  0
 52 62  1  0  0  0
 53 54  1  0  0  0
 53101  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 56 57  2  0  0  0
 56102  1  0  0  0
 57103  1  0  0  0
 58 61  1  0  0  0
 58 60  2  0  0  0
 58 59  2  0  0  0
 62 65  1  0  0  0
 62 64  2  0  0  0
 62 63  2  0  0  0
 66 69  1  0  0  0
 66 68  2  0  0  0
 66 67  2  0  0  0
 70 72  1  0  0  0
 70 71  1  0  0  0
 70104  1  0  0  0
 71105  1  0  0  0
 71106  1  0  0  0
 71107  1  0  0  0
 72108  1  0  0  0
 72109  1  0  0  0
 72110  1  0  0  0
M  CHG  8  26  -1  30  -1  34  -1  61  -1  65  -1  69  -1  73   1  74   1
M  CHG  4  75   1  76   1  77   1  78   1
M  END

>  <Chemical Name>
AC1L9PN3

>  <PubChem CID>
451435

>  <Formula>
C41H32N4Na6O21S6

>  <Molecular Weight>
1247.013000

>  <IUPAC Name>
hexasodium;8-[[4-propan-2-yl-3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
21

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

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

>  <InChI Std. ID>
InChI=1S/C41H38N4O21S6.6Na/c1-19(2)25-7-5-21(39(46)42-29-9-11-33(69(55,56)57)27-15-23(67(49,50)51)17-35(37(27)29)71(61,62)63)13-31(25)44-41(48)45-32-14-22(6-8-26(32)20(3)4)40(47)43-30-10-12-34(70(58,59)60)28-16-24(68(52,53)54)18-36(38(28)30)72(64,65)66;;;;;;/h5-20H,1-4H3,(H,42,46)(H,43,47)(H2,44,45,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6

>  <InChI Key>
OGCJTNGWVBHOSM-UHFFFAOYSA-H

