PC-Compounds ::= {
{
id {
id cid 11979741
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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19,
20,
21,
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24,
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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,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
44,
45,
46,
46,
46,
47,
48,
48,
50,
50,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
65,
67,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
77,
77,
77,
79,
79,
79,
80,
80,
80,
82,
82,
82,
83,
83,
83,
84,
84,
86,
86,
86,
88,
88,
88,
89,
89,
89,
91,
91,
93,
93,
94,
94,
95,
95,
96,
96,
98,
98,
98,
99,
99
},
aid2 {
2,
64,
80,
49,
57,
58,
60,
140,
66,
67,
76,
78,
81,
85,
87,
90,
92,
97,
190,
100,
193,
101,
194,
100,
101,
36,
39,
46,
45,
47,
114,
49,
56,
118,
52,
55,
58,
57,
62,
132,
59,
67,
139,
66,
75,
148,
70,
76,
151,
73,
78,
159,
72,
85,
162,
83,
90,
177,
81,
178,
179,
84,
180,
181,
87,
182,
183,
92,
186,
187,
37,
38,
102,
42,
44,
41,
103,
104,
40,
105,
106,
44,
49,
107,
43,
47,
43,
48,
45,
108,
50,
109,
110,
111,
112,
51,
113,
51,
115,
116,
53,
57,
117,
54,
119,
120,
55,
121,
122,
123,
124,
60,
61,
125,
59,
64,
126,
127,
128,
129,
130,
131,
63,
66,
133,
65,
134,
135,
136,
137,
68,
69,
138,
70,
142,
143,
144,
145,
146,
147,
71,
141,
81,
149,
150,
74,
78,
152,
76,
77,
154,
79,
82,
153,
87,
155,
156,
86,
157,
158,
88,
160,
161,
84,
163,
164,
165,
166,
167,
85,
89,
168,
90,
169,
92,
170,
171,
172,
173,
174,
91,
175,
176,
93,
94,
95,
184,
96,
185,
97,
188,
97,
189,
99,
100,
191,
101,
192
},
order {
single,
single,
single,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
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single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
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single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 36,
above 21,
top 37,
bottom 38,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 39,
top 44,
bottom 49,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 24,
top 53,
bottom 57,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 23,
top 61,
bottom 60,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 26,
top 64,
bottom 58,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 25,
top 63,
bottom 66,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 28,
top 71,
bottom 67,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 30,
top 74,
bottom 78,
below 152,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 29,
top 77,
bottom 76,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 72,
top 82,
bottom 79,
below 153,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 31,
top 89,
bottom 85,
below 168,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 33,
top 80,
bottom 90,
below 169,
parity clockwise,
type tetrahedral
},
planar {
left 98,
ltop 100,
lbottom 191,
right 99,
rtop 101,
rbottom 192,
parity same,
type planar
}
},
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,
118,
119,
120,
121,
122,
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124,
125,
126,
127,
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129,
130,
131,
132,
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135,
136,
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138,
139,
140,
141,
142,
143,
144,
145,
146,
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149,
150,
151,
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153,
154,
155,
156,
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158,
159,
160,
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164,
165,
166,
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168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194
},
conformers {
{
x {
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{ 164892, 10, -4 },
{ 128763, 10, -4 },
{ 110571, 10, -4 },
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{ 119968, 10, -4 },
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{ 4001, 10, -3 },
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{ 3135, 10, -3 },
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{ 1403, 10, -3 },
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{ 178302, 10, -4 },
{ 168012, 10, -4 },
{ 152941, 10, -4 },
{ 8781, 10, -3 },
{ 80014, 10, -4 },
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{ 216854, 10, -4 },
{ 239544, 10, -4 },
{ 3672, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 812, 10, -2 },
{ 862, 10, -2 },
{ 212017, 10, -4 },
{ 89206, 10, -4 },
{ 812, 10, -2 },
{ 246983, 10, -4 },
{ 131933, 10, -4 },
{ 712, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 662, 10, -2 },
{ 362, 10, -2 },
{ 112881, 10, -4 },
{ 712, 10, -2 },
{ 62, 10, -2 },
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{ 116592, 10, -4 },
{ 136592, 10, -4 },
{ 116592, 10, -4 },
{ 121592, 10, -4 },
{ 212014, 10, -4 },
{ 170113, 10, -4 },
{ 22705, 10, -3 },
{ 962, 10, -2 },
{ 105679, 10, -4 },
{ 712, 10, -2 },
{ 119062, 10, -4 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 129354, 10, -4 },
{ 62, 10, -2 },
{ 201599, 10, -4 },
{ 196599, 10, -4 },
{ 196599, 10, -4 },
{ 217292, 10, -4 },
{ 212084, 10, -4 },
{ 186599, 10, -4 },
{ 186599, 10, -4 },
{ 181599, 10, -4 },
{ 201668, 10, -4 },
{ 171184, 10, -4 },
{ 216914, 10, -4 },
{ 178816, 10, -4 },
{ 181531, 10, -4 },
{ 21705, 10, -3 },
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},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
36,
40,
41,
41,
42,
42,
43,
45,
48,
50,
52,
56,
59,
62,
70,
72,
73,
74,
83,
84,
91,
91,
93,
94,
95,
96
},
aid2 {
45,
47,
102,
49,
43,
47,
43,
48,
45,
50,
51,
51,
57,
23,
58,
25,
71,
78,
77,
82,
89,
33,
93,
94,
95,
96,
97,
97
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 253, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 22
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 17
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 22
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07FFE00600000000000000000000000000162C000003060
C1000000000058C1F400001E04100800000D2CE5DE06BECEF3C99200A80335F75C008280203122
2008D9A1BE6CD80A76FAC2D1B394700864D611D8D9879DCBE08EA0000040001200005000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S)-2-hydroxy-1-methyl-ethyl]-7-methyl-6,6a,8
,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S)-1-[(4R,7S,10S,16S,
19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxy
phenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,1
1,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbam
oyl]-3-methyl-butyl]pyrrolidine-2-carboxamide;maleic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-t
etrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S)-1-[[(4R,7S,10S,16S,19R
)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl
]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p
entazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-meth
yl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide;(Z)-2-butenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(2S)-1-hydr
oxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qu
inoline-9-carboxamide;(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2<
I>S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-di
thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-
amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;(<
I>Z)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-t
etrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S)-1-[(4R,7S,10S,16S,19R)
-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]
-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pe
ntazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1
-oxopentan-2-yl]pyrrolidine-2-carboxamide;(Z)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-7-methyl-N-[(2S)-1-oxidanylpropan-2-yl]-6,6a,8,9-
tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S)-1-[[(4R,7S,10S,16S,19
R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-p
ropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis
(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S
)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-
yl]pyrrolidine-2-carboxamide;(Z)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-[(1S)-2-hydroxy-1-methyl-ethyl]-7-methyl-6,6a,8
,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2S)-1-[(4R,7S,10S,16S,
19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydrox
ybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,
17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl
]-3-methyl-butyl]pyrrolidine-2-carboxamide;maleic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C43H66N12O12S2.C19H23N3O2.C4H4O4/c1-5-22(4)35-42(
66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)
36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)5
2-27(15-21(2)3)37(61)48-18-34(47)59;1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18
(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h8-11,21-22,25-31,35,56H,5-7,
12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,5
1,62)(H,52,65)(H,53,63)(H,54,64);3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24
);1-2H,(H,5,6)(H,7,8)/b;;2-1-/t22-,25-,26-,27-,28-,29-,30-,31-,35?;11-,13+,17+
;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CEDGTLOSFDBJKR-KVXRPJDVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1447.62644352"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C66H93N15O18S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1448.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=
CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(CO)
NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H
](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(
=O)NCC(=O)N)CC(=O)N)CCC(=O)N.C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=
C34)C2=C1)C.C(=C\C(=O)O)\C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 593, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1447.62644352"
}
},
count {
heavy-atom 101,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}