PC-Compounds ::= {
{
id {
id cid 16155652
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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25,
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27,
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31,
32,
33,
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35,
36,
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38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173
},
element {
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
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c,
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c,
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c,
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c,
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c,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
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12,
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13,
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19,
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20,
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21,
22,
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23,
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25,
25,
26,
26,
27,
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28,
29,
30,
30,
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31,
32,
33,
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36,
37,
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40,
41,
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42,
42,
43,
44,
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47,
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48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
63,
64,
65,
66,
67,
68,
68,
69,
70,
71,
72,
73,
75,
75,
75,
76,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
89,
89,
90,
91,
92,
92,
93,
93,
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94,
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96,
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98,
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108,
109,
109,
110,
110,
111,
111,
112,
113,
114,
115,
115,
116,
116,
117,
117,
118,
118,
119,
120,
121,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126
},
aid2 {
40,
39,
77,
90,
94,
149,
91,
97,
102,
110,
157,
101,
111,
10,
12,
13,
14,
9,
11,
15,
19,
11,
16,
20,
12,
21,
22,
27,
39,
30,
40,
17,
23,
18,
24,
17,
25,
18,
26,
18,
31,
33,
32,
34,
28,
37,
29,
38,
28,
35,
29,
36,
31,
35,
32,
36,
58,
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128,
41,
42,
63,
129,
130,
45,
46,
34,
47,
48,
43,
44,
38,
49,
50,
131,
132,
43,
53,
44,
54,
51,
52,
51,
55,
52,
56,
55,
57,
56,
57,
53,
59,
54,
60,
61,
62,
64,
65,
66,
67,
68,
75,
133,
134,
60,
69,
70,
64,
66,
65,
67,
76,
135,
136,
69,
70,
71,
72,
71,
72,
73,
74,
73,
74,
74,
78,
137,
138,
79,
139,
140,
84,
85,
80,
81,
82,
83,
82,
141,
83,
142,
143,
144,
86,
145,
87,
146,
88,
147,
88,
148,
89,
90,
91,
92,
93,
95,
150,
96,
151,
95,
98,
152,
97,
153,
99,
100,
101,
102,
103,
105,
106,
104,
107,
108,
109,
112,
154,
115,
155,
116,
156,
113,
158,
117,
159,
118,
160,
113,
114,
112,
114,
161,
162,
121,
119,
163,
119,
164,
120,
165,
120,
166,
167,
168,
122,
123,
124,
169,
125,
170,
126,
171,
126,
172,
173
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
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double,
single,
single,
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single,
single,
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double,
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single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 10,
bottom 30,
below 40,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
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91,
92,
93,
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96,
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101,
102,
103,
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107,
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154,
155,
156,
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159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173
},
conformers {
{
x {
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{ 63134, 10, -4 },
{ 7947, 10, -3 },
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{ 5053, 10, -3 },
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{ 1045, 10, -2 },
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{ 34725, 10, -4 },
{ 58098, 10, -4 },
{ 25762, 10, -4 },
{ 49134, 10, -4 },
{ 32966, 10, -4 }
},
y {
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{ -22639, 10, -4 },
{ 16881, 10, -4 },
{ 28576, 10, -4 },
{ 46338, 10, -4 },
{ 34331, 10, -4 },
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{ 21323, 10, -4 },
{ 7631, 10, -4 },
{ 10478, 10, -4 },
{ -10006, 10, -4 },
{ -5146, 10, -4 },
{ -25561, 10, -4 },
{ -38964, 10, -4 },
{ 19525, 10, -4 },
{ -2555, 10, -4 },
{ 503, 10, -3 },
{ -13167, 10, -4 },
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{ -56095, 10, -4 },
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{ -78281, 10, -4 },
{ -43665, 10, -4 },
{ -61973, 10, -4 },
{ -5011, 10, -3 },
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{ 20496, 10, -4 },
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{ 53685, 10, -4 },
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{ 233, 10, -3 },
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{ 70339, 10, -4 },
{ 68309, 10, -4 },
{ 83834, 10, -4 },
{ 82818, 10, -4 }
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style {
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
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datatype double,
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source "Xemistry GmbH",
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},
value fval { 616, 10, 1 }
},
{
urn {
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datatype uint,
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},
value ival 4
},
{
urn {
label "Count",
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release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
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datatype uint,
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FA0000000000000000000000018300001E3C78F103060
C183060800000001FE00001E00100000000E08E19E0630C0F2C99000A8033C73C4008280202102
200899213064980820F2C0D1D1842408609000C8C8071888C08FC8000200001000009000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen
yl]iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.
010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.0
28,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.05
3,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17
),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44
),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carb
aldehyde"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen
yl]iminomethyl]-65-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08
,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,
34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,6
2.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,1
3(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,3
9(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenecarb
oxaldehyde"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen
yl]iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.0<
SUP>6,30.06,52.07,20.08,51.010,49<
/SUP>.011,46.013,17.014,45.015,38.
016,24.018,22.021,29.023,27.0
25,37.026,34.028,32.031,54.033,56<
/SUP>.035,57.036,40.039,44.041,58.
042,60.043,47.048,61.050,62.0
53,63.055,64.059,64.059,65.019,74<
/SUP>]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29
),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,4
8(61),50,52,55,62,69(73),70-hentriacontaene-65-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen
yl]iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.
010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.0
28,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.05
3,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17
),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44
),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carb
aldehyde"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen
yl]iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.
010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.0
28,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.05
3,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17
),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44
),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carb
aldehyde"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphin-5-yl)phenyl
]iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.01
0,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028
,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,
63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),
14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),
41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbal
dehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C120H47N5O/c126-39-116-37-11-13-41-22-20-40(21-23
-41)12-10-36-115(38-121-46-26-24-45(25-27-46)58-53-34-32-51(124-53)56(43-16-6-
2-7-17-43)49-30-28-47(122-49)55(42-14-4-1-5-15-42)48-29-31-50(123-48)57(44-18-
8-3-9-19-44)52-33-35-54(58)125-52)117-107-93-87-76-68-61-59-60-62-67(61)80(87)
88-77-69(62)66-71-64(60)73-72-63(59)70-65(68)74-81-89-78(70)83(72)95-96-84(73)
79(71)90-82-75(66)86(77)98-102-92(82)104-100(90)110(96)119(116)109(95)99(89)10
3-91(81)101(97(107)85(74)76)111(117)105-106(114(104)120(116,119)113(103)105)11
2(102)118(115,117)108(98)94(88)93/h1-9,14-35,38-39,122,125H,10-13,36-37H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IAATUPWEROMWBB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 243, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1574.38141598"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C120H47N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1574.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%
15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=
C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC
(=N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9)
C1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C
%19=C67)C=O)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%
15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=
C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC
(=N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9)
C1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C
%19=C67)C=O)C=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 868, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1573.37806114"
}
},
count {
heavy-atom 126,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}