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8
8
8
8
8
8
3
3
3
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
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
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
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
12
13
16
17
17
18
18
19
19
20
20
21
23
23
24
24
25
25
26
26
27
27
28
28
29
29
30
30
33
34
35
36
37
38
39
39
40
41
41
42
45
45
46
46
47
48
49
49
50
50
51
51
52
52
53
53
54
54
55
56
57
58
59
60
61
62
62
63
64
64
65
65
68
69
70
71
72
72
73
74
75
76
77
81
81
82
82
83
83
84
84
85
86
89
90
91
92
93
94
95
96
99
99
100
100
101
102
105
106
109
109
110
110
115
116
117
118
119
120
121
121
122
122
125
126
127
127
128
128
131
132
133
134
135
136
137
138
139
140
141
141
142
142
143
144
151
152
153
154
155
156
157
158
163
163
164
164
165
166
167
168
169
170
171
172
101
109
102
110
103
115
104
116
125
141
126
142
123
143
124
144
23
24
44
21
27
22
28
21
29
22
30
22
35
39
36
40
33
41
34
42
33
37
34
38
35
37
36
38
45
46
49
50
47
48
40
51
52
42
53
54
47
57
48
58
55
56
55
59
56
60
59
61
60
61
57
62
58
63
64
65
68
69
70
71
72
63
73
74
68
70
69
71
73
74
75
76
75
76
77
78
77
78
78
89
90
91
92
85
86
87
88
87
88
93
94
95
96
97
97
98
98
101
103
102
104
105
106
111
112
111
117
112
118
119
120
123
124
125
126
131
132
133
134
135
136
137
138
139
140
151
152
153
154
147
148
155
156
157
158
147
149
148
150
149
150
159
159
160
160
161
161
162
162
165
166
167
168
169
170
171
172
173
173
174
174
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7850
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FC0000000000000000000000018300001E3C78F163060C183060800000001FE00001C00100000000E08C11E0430C0F2C99000A003346344008280202102200899203064980820E2C0D1D1842408609000C8C8071080C00FC8000200001000009000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C164H76N10/c1-7-23-69(24-8-1)95-79-47-51-83(167-79)97(71-27-11-3-12-28-71)87-55-59-91(171-87)101(92-60-56-88(172-92)98(72-29-13-4-14-30-72)84-52-48-80(95)168-84)75-39-43-77(44-40-75)165-65-159-63-19-21-67-35-37-68(38-36-67)22-20-64-160(66-166-78-45-41-76(42-46-78)102-93-61-57-89(173-93)99(73-31-15-5-16-32-73)85-53-49-81(169-85)96(70-25-9-2-10-26-70)82-50-54-86(170-82)100(74-33-17-6-18-34-74)90-58-62-94(102)174-90)162-153-139-131-120-112-105-103-104-106-111(105)124(131)132-121-113(106)110-115-108(104)117-116-107(103)114-109(112)118-125-133-122(114)127(116)137-138-128(117)123(115)134-126-119(110)130(121)142-146-136(126)148-144(134)152(138)161(159)151(137)143(133)147-135(125)145(141(153)129(118)120)155(162)149-150(158(148)164(159,161)157(147)149)156(146)163(160,162)154(142)140(132)139/h1-18,23-62,65-66,167,169,172,174H,19-22,63-64H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RXKWVQLCIIAIDM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
34.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2185.628797
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C164H76N10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2186.42524
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
139
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2184.625442
174
3
0
3
0
0
0
0
1
16