PC-Compounds ::= {
{
id {
id cid 441542
},
atoms {
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
37,
37,
38,
39,
39,
41,
41,
42,
42,
42,
43,
44,
44,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55
},
aid2 {
28,
35,
23,
64,
25,
26,
37,
96,
36,
38,
40,
44,
102,
46,
103,
45,
50,
21,
24,
25,
26,
29,
63,
27,
38,
68,
30,
36,
75,
33,
40,
80,
35,
43,
81,
39,
50,
85,
45,
48,
90,
22,
26,
56,
23,
57,
58,
24,
59,
60,
61,
27,
28,
62,
65,
66,
36,
42,
67,
31,
40,
69,
32,
70,
71,
35,
41,
34,
45,
72,
37,
73,
74,
46,
47,
39,
44,
76,
43,
49,
77,
78,
79,
51,
52,
82,
83,
84,
86,
87,
88,
50,
54,
89,
53,
91,
55,
92,
93,
94,
95,
55,
97,
98,
99,
100,
101
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 13,
top 22,
bottom 26,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 22,
bottom 24,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 15,
top 28,
bottom 25,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 42,
bottom 36,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 16,
top 31,
bottom 40,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 17,
top 34,
bottom 45,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 46,
bottom 34,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 19,
top 38,
bottom 44,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 9,
top 52,
bottom 39,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 20,
top 54,
bottom 50,
below 89,
parity counterclockwise,
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
},
conformers {
{
x {
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{ 92825, 10, -4 },
{ 74847, 10, -4 },
{ 67185, 10, -4 },
{ 38609, 10, -4 },
{ 58525, 10, -4 },
{ 10228, 10, -3 },
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{ 58525, 10, -4 },
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{ 41205, 10, -4 },
{ 4287, 10, -3 },
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{ 86441, 10, -4 },
{ 61081, 10, -4 },
{ 75846, 10, -4 },
{ 77938, 10, -4 },
{ 87825, 10, -4 },
{ 91876, 10, -4 },
{ 84506, 10, -4 },
{ 67185, 10, -4 },
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{ 76113, 10, -4 },
{ 49865, 10, -4 },
{ 46205, 10, -4 },
{ 56205, 10, -4 },
{ 56205, 10, -4 },
{ 46309, 10, -4 },
{ 41683, 10, -4 },
{ 64865, 10, -4 },
{ 49865, 10, -4 },
{ 33243, 10, -4 },
{ 92292, 10, -4 },
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{ 52886, 10, -4 },
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{ 2788, 10, -3 },
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{ 65404, 10, -4 },
{ 72303, 10, -4 },
{ 77715, 10, -4 },
{ 33009, 10, -4 },
{ 10832, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ 36058, 10, -4 },
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{ 5386, 10, -4 },
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{ 5727, 10, -4 },
{ 5727, 10, -4 },
{ -4273, 10, -4 },
{ -20883, 10, -4 },
{ -29749, 10, -4 },
{ -9273, 10, -4 },
{ 19387, 10, -4 },
{ -35113, 10, -4 },
{ -6272, 10, -4 },
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{ 34387, 10, -4 },
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{ 50305, 10, -4 },
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{ 40587, 10, -4 },
{ 53796, 10, -4 },
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{ 35587, 10, -4 },
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{ 5727, 10, -4 },
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{ -41814, 10, -4 },
{ -27583, 10, -4 },
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{ -21443, 10, -4 },
{ -30001, 10, -4 },
{ -36768, 10, -4 },
{ -37644, 10, -4 },
{ -4022, 10, -4 },
{ -34129, 10, -4 },
{ -16736, 10, -4 },
{ -7986, 10, -4 },
{ -7425, 10, -4 },
{ -4905, 10, -3 },
{ -17381, 10, -4 },
{ -4294, 10, -3 },
{ -48352, 10, -4 },
{ -41453, 10, -4 },
{ -32536, 10, -4 },
{ -30474, 10, -4 },
{ -53796, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
21,
23,
27,
29,
30,
32,
32,
33,
37,
39,
41,
41,
43,
44,
48,
49,
51,
53
},
aid2 {
35,
43,
56,
2,
62,
42,
69,
35,
41,
34,
5,
76,
43,
49,
51,
9,
54,
53,
55,
55
}
}
}
}
}
},
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 { 151, 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 12
},
{
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 11
},
{
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 4
},
{
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 '00000371F07FFC00400000000000000000000000000162C000003000
0000000000005801F000001E04100800000C7CE5DE06B2C1F3C99208A8032572540082D220610A
300899B1B864980B70F6E091B194600866B600F9C807BA9DC28E80000000000200000000000000
040000000000000000'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 "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-
methyl-propyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,1
6,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-
3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone"
},
{
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 "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-
methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16
,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3
(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone"
},
{
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 "(1S,14R,18S,20S,23S,28<
I>S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-1
8-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,2
7,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016
,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone"
},
{
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 "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-
methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16
,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3
(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone"
},
{
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 "(1S,14R,18S,20S,23S,28S,31S,34R)-23,31-dimethyl-28-[(2R)-2
-methyl-2,3-bis(oxidanyl)propyl]-18-oxidanyl-34-[(1S)-1-oxidanylethyl]-12-thia
-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriac
onta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone"
},
{
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 "(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-
methyl-propyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,1
6,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-
3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-2
1(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)
45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,
44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/
t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KPKZJLCSROULON-QKGLWVMZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "788.31632555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H48N8O11S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "788.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)
NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C
@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O
)C)[C@H](C)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 { 317, 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 "788.31632555"
}
},
count {
heavy-atom 55,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}