5361
1
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126
16
16
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16
16
16
8
8
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1
1
1
1
1
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1
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1
1
1
1
1
1
1
1
1
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1
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1
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1
1
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84
85
7
13
14
41
8
11
12
40
10
19
20
43
9
17
18
42
16
21
22
49
15
23
24
48
97
98
100
99
104
103
57
56
72
73
86
44
56
95
45
57
96
62
72
109
63
73
110
78
86
125
79
86
126
39
41
44
38
40
45
42
47
43
46
51
50
52
53
54
55
49
88
48
87
51
50
89
90
55
92
54
91
94
93
58
59
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64
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65
62
102
63
101
67
66
68
105
69
106
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71
68
70
108
107
114
115
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111
112
113
74
75
76
81
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80
78
118
79
117
82
83
85
120
84
119
84
122
85
121
123
124
1
2
2
1
1
2
2
1
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2
1
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2
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5
255
1
2
3
4
5
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126
4.6351
24.0625
6.8834
27.963
3.403
26.9284
4.1351
24.5624
28.963
6.8718
23.1964
23.5624
3.769
5.501
27.4284
2.5369
27.9746
27.9515
7.8834
5.8835
2.903
3.903
26.0624
27.7945
23.8738
8.8948
11.3847
18.8741
16.3643
7.385
23.8938
11.3646
20.364
14.8544
16.3443
6.001
25.4284
26.4284
6.001
24.9284
5.135
26.9631
6.895
6.895
24.8938
5.135
26.9284
26.4284
4.269
4.269
25.4284
26.4493
7.801
7.801
25.4076
8.3849
23.3839
8.8748
22.3839
9.8748
21.8739
10.3647
20.874
8.3649
21.894
20.3841
9.8547
8.8549
20.894
10.3447
19.3841
11.8746
19.3641
12.8745
18.8541
13.3645
17.8542
14.3644
17.3442
19.3441
13.3845
14.8744
17.8342
14.3845
18.8341
15.8543
27.5484
5.135
3.732
25.1184
8.3368
26.7613
25.0956
8.3368
7.0688
23.3605
3.5151
24.2524
7.4052
29.2792
22.1777
10.1909
2
27.1184
7.745
22.2102
20.5903
8.5387
11.6684
20.6678
19.3913
18.7642
19.377
9.8042
10.6484
10.8852
17.5504
13.0483
13.0808
19.964
17.518
15.4944
14.7007
19.1379
14.5382
16.0281
-0.5076
2.3758
3.3931
0.1273
2.3585
3.6077
-1.3736
3.2417
0.1388
4.393
2.8758
1.5097
-0.0075
-1.0075
4.4738
2.8585
-0.8726
1.1272
3.4047
3.3816
1.4925
3.2245
4.1077
3.1077
-1.6046
0.3007
-0.5941
-1.5468
-2.3839
-0.5478
0.1273
-2.3261
-2.4301
-3.2325
-4.1158
0.8585
1.0097
1.0097
1.8585
1.8757
0.3585
0.1157
2.3932
0.3239
0.1157
2.3585
1.8757
2.7417
1.8585
0.8585
2.7417
-0.7903
1.8793
0.8377
-0.7903
-0.5594
-0.7329
-1.4312
-0.7213
-1.4428
-1.5815
-2.3145
-1.57
-2.2913
0.1504
-0.6982
-3.1747
-3.1631
0.162
-4.0464
-0.6866
-1.4659
-2.4186
-1.4774
-3.2788
-2.3492
-3.2672
-2.3608
-4.1274
-4.1505
-0.6173
-1.5006
-4.9991
-0.6288
-5.0107
-3.2441
1.8757
2.9785
0.5485
3.2786
2.1914
-1.3261
-1.3261
0.5256
-1.0812
0.4435
-1.3736
3.7786
4.7092
-0.3945
-2.122
-0.9094
2.5485
5.0107
-2.2842
0.6837
0.7025
-3.6964
-2.8666
-2.9706
-0.0667
-0.6795
-1.3066
-4.3502
-4.5869
-3.7427
-2.7267
-2.8825
-0.0768
-4.1577
-5.5324
-1.5078
-0.0955
-5.5512
-3.7658
-4.6491
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
36
36
36
37
37
37
38
38
39
39
40
41
42
43
44
45
46
47
48
49
52
53
58
58
59
59
60
61
62
63
64
65
66
67
74
74
75
75
76
77
78
79
80
81
82
83
39
41
44
38
40
45
42
47
43
46
51
50
52
53
54
55
49
48
51
50
55
54
60
64
61
65
62
63
67
66
68
69
69
68
76
81
77
80
78
79
82
83
85
84
84
85
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
3020
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
23
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
12
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FBE007000000000000000000000000000000000003060C1830000000000C15400001E04100800000C0881D80033C1C2C00082880225525070C200402502000888190064C8882032C0959184210C689402C8C9A71C88808ED00400C040160000A0080180802C0000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
8-[[[4-methyl-3-[[[3-[[[3-[[2-methyl-5-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]anilino]-oxomethyl]anilino]-oxomethyl]amino]phenyl]-oxomethyl]amino]phenyl]-oxomethyl]amino]naphthalene-1,3,5-trisulfonic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FIAFUQMPZJWCLV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1296.046908
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C51H40N6O23S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1297.2797
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=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)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=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)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
534
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1296.046908
86
0
0
0
0
0
0
0
1
155