PC-Compounds ::= {
{
id {
id cid 16155152
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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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,
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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c,
c,
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c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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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,
c,
c,
c,
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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,
c,
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c,
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c,
c,
c,
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,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
30,
30,
30,
31,
32,
33,
34,
35,
35,
36,
37,
37,
38,
39,
40,
41,
41,
42,
42,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
58,
58,
59,
60,
60,
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,
94,
94,
95,
96,
96,
97,
98,
98,
99,
99,
100,
100,
101,
102,
103,
103,
104,
104,
105,
105,
106,
106,
107,
107,
108,
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,
11,
13,
14,
9,
12,
15,
19,
12,
16,
20,
11,
21,
22,
27,
39,
30,
40,
17,
23,
18,
24,
17,
25,
18,
26,
18,
31,
35,
32,
36,
28,
37,
29,
38,
28,
33,
29,
34,
31,
33,
32,
34,
60,
127,
128,
41,
42,
63,
129,
130,
45,
46,
43,
44,
36,
47,
48,
38,
49,
50,
131,
132,
43,
53,
44,
54,
51,
52,
51,
55,
52,
56,
55,
57,
56,
57,
53,
58,
54,
59,
61,
62,
64,
65,
66,
67,
68,
59,
69,
70,
75,
133,
134,
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,
double,
single,
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,
double,
single,
single,
single,
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,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
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 12,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 10,
bottom 27,
below 39,
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,
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,
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121,
122,
123,
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125,
126,
127,
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130,
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135,
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145,
146,
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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
},
conformers {
{
x {
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{ 110492, 10, -4 },
{ 163459, 10, -4 },
{ 154679, 10, -4 },
{ 172275, 10, -4 },
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{ 13703, 10, -3 },
{ 198212, 10, -4 },
{ 173004, 10, -4 },
{ 197101, 10, -4 },
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{ 16396, 10, -3 },
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{ 193381, 10, -4 },
{ 206521, 10, -4 },
{ 207695, 10, -4 },
{ 220835, 10, -4 },
{ 221422, 10, -4 }
},
y {
{ -2736, 10, -3 },
{ 3351, 10, -4 },
{ 19574, 10, -4 },
{ 37644, 10, -4 },
{ 48304, 10, -4 },
{ 2993, 10, -3 },
{ -497, 10, -4 },
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{ -29936, 10, -4 },
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{ 4116, 10, -4 },
{ -3494, 10, -3 },
{ 479, 10, -4 },
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{ -30004, 10, -4 },
{ -40351, 10, -4 },
{ 16601, 10, -4 },
{ 2909, 10, -4 },
{ 5757, 10, -4 },
{ -14728, 10, -4 },
{ -9868, 10, -4 },
{ -30283, 10, -4 },
{ 308, 10, -4 },
{ 14803, 10, -4 },
{ -7276, 10, -4 },
{ -43686, 10, -4 },
{ -17888, 10, -4 },
{ -41423, 10, -4 },
{ 548, 10, -4 },
{ -25144, 10, -4 },
{ -4042, 10, -3 },
{ -45629, 10, -4 },
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{ -12, 10, -3 },
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{ 15635, 10, -4 },
{ -6068, 10, -3 },
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{ -65871, 10, -4 },
{ -60816, 10, -4 },
{ -29907, 10, -4 },
{ -83002, 10, -4 },
{ -48387, 10, -4 },
{ -66695, 10, -4 },
{ -54832, 10, -4 },
{ -77084, 10, -4 },
{ -16335, 10, -4 },
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{ 37559, 10, -4 },
{ 11894, 10, -4 },
{ 3429, 10, -4 },
{ 4713, 10, -3 },
{ 47591, 10, -4 },
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{ 3447, 10, -4 },
{ 20402, 10, -4 },
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{ 20543, 10, -4 },
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{ 359, 10, -3 },
{ 64564, 10, -4 },
{ 65732, 10, -4 },
{ 73228, 10, -4 },
{ 51894, 10, -4 },
{ 35834, 10, -4 },
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{ 46953, 10, -4 },
{ 63143, 10, -4 }
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style {
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},
charge 0,
props {
{
urn {
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},
value ival 1
},
{
urn {
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},
value fval { 616, 10, 1 }
},
{
urn {
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{
urn {
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value ival 2
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{
urn {
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},
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
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},
{
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[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.
010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.0
23,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.04
9,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15
,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,
54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde"
},
{
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[67.2.2.16,33.05,40.06,40.07,32.08,42.09
,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,
53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,6
4.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,1
3,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49
,51,54,57(62),59,69(73),70-hentriacontaenecarboxaldehyde"
},
{
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[67.2.2.16,33.05,40.0<
SUP>6,40.07,32.08,42.09,30.010,43<
/SUP>.011,60.012,29.013,59.014,18.
015,28.016,25.017,22.019,58.0
20,56.021,53.023,52.024,35.026,34<
/SUP>.027,31.036,51.038,50.039,47.
041,46.044,61.045,63.048,64.0
49,54.055,64.057,62.063,65.037,74<
/SUP>]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22
,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hent
riacontaene-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[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.
010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.0
23,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.04
9,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15
,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,
54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde"
},
{
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[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.
010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.0
23,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.04
9,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15
,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,
54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde"
},
{
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[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.01
0,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023
,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,
54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,1
7,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54
,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde"
},
{
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)117-107-93-83-72-63-59-60-62-67-61(59)68-65-
70(63)78(83)89-81-74(65)85-76(68)87-80(67)88-77-69(62)66-71-64(60)73(72)84-79(
71)90-82-75(66)86(77)100-104-92(82)102(98(90)108(117)94(84)93)112-106-105-111(
118(112,115)117)101(97(89)107)91(81)103-99(85)109-95(87)96(88)110(100)120(116,
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GGNRZXXEXPTYJU-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%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=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=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%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=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=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
}
}
}