PC-Compounds ::= {
{
id {
id cid 71562320
},
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
},
element {
cl,
s,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
34,
35,
36,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
43,
44,
44,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
53,
53,
53
},
aid2 {
32,
44,
46,
30,
19,
63,
20,
64,
21,
65,
22,
66,
24,
26,
34,
43,
42,
45,
48,
45,
52,
53,
52,
23,
25,
62,
36,
42,
73,
35,
41,
46,
51,
20,
21,
54,
22,
55,
23,
56,
24,
57,
58,
59,
60,
61,
27,
28,
31,
32,
29,
67,
30,
68,
33,
35,
33,
34,
69,
37,
70,
36,
38,
37,
71,
39,
72,
40,
74,
41,
45,
75,
44,
76,
77,
78,
79,
80,
47,
49,
81,
82,
83,
84,
50,
85,
51,
52,
86,
87,
88,
89
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 4,
top 20,
bottom 21,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 19,
bottom 22,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 23,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 20,
bottom 24,
below 57,
parity clockwise,
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
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 94651, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 66592, 10, -4 },
{ 97942, 10, -4 },
{ 75252, 10, -4 },
{ 66592, 10, -4 },
{ 106603, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 92573, 10, -4 },
{ 71962, 10, -4 },
{ 120632, 10, -4 },
{ 45981, 10, -4 },
{ 101233, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 137953, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 137953, 10, -4 },
{ 109893, 10, -4 },
{ 138783, 10, -4 },
{ 132583, 10, -4 },
{ 126383, 10, -4 }
},
y {
{ 75, 10, -2 },
{ 575, 10, -2 },
{ -825, 10, -2 },
{ -375, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ -1075, 10, -2 },
{ -925, 10, -2 },
{ 1025, 10, -2 },
{ 1025, 10, -2 },
{ -525, 10, -2 },
{ 375, 10, -2 },
{ -925, 10, -2 },
{ 725, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ -75, 10, -2 },
{ -625, 10, -2 },
{ 75, 10, -2 },
{ -675, 10, -2 },
{ -675, 10, -2 },
{ -775, 10, -2 },
{ -775, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -825, 10, -2 },
{ 225, 10, -2 },
{ -825, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ -775, 10, -2 },
{ -825, 10, -2 },
{ -925, 10, -2 },
{ -975, 10, -2 },
{ 425, 10, -2 },
{ 225, 10, -2 },
{ 525, 10, -2 },
{ -975, 10, -2 },
{ 675, 10, -2 },
{ 725, 10, -2 },
{ -1125, 10, -2 },
{ 825, 10, -2 },
{ 875, 10, -2 },
{ 825, 10, -2 },
{ 975, 10, -2 },
{ 1125, 10, -2 },
{ -294, 10, -2 },
{ -163, 10, -2 },
{ -313, 10, -2 },
{ -237, 10, -2 },
{ -53326, 10, -4 },
{ -46423, 10, -4 },
{ -1674, 10, -4 },
{ -8577, 10, -4 },
{ -494, 10, -2 },
{ -437, 10, -2 },
{ -206, 10, -2 },
{ -356, 10, -2 },
{ -287, 10, -2 },
{ -644, 10, -2 },
{ -644, 10, -2 },
{ 94, 10, -2 },
{ -887, 10, -2 },
{ 256, 10, -2 },
{ -713, 10, -2 },
{ 406, 10, -2 },
{ -794, 10, -2 },
{ -1037, 10, -2 },
{ 27869, 10, -4 },
{ 194, 10, -2 },
{ 17131, 10, -4 },
{ 58326, 10, -4 },
{ 51423, 10, -4 },
{ 694, 10, -2 },
{ -107131, 10, -4 },
{ -1156, 10, -2 },
{ -117869, 10, -4 },
{ 856, 10, -2 },
{ 856, 10, -2 },
{ 1125, 10, -2 },
{ 1187, 10, -2 },
{ 1125, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
20,
21,
22,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
34,
35,
36,
38,
39,
40,
46,
47,
49,
50
},
aid2 {
35,
41,
46,
51,
4,
5,
6,
7,
27,
28,
31,
32,
29,
30,
33,
33,
34,
37,
36,
38,
37,
39,
40,
41,
47,
49,
50,
51
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 117, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 19
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FBD004400000000000000000000000000000000003C78
8100000000000001F400001F06100800000C1EE5DE2EBECF92C81608A80335F75C0082D820752F
7008D8B93F6FD80F37FBE5B79B8779A8E7D415FBE9C7F8F9EF9E006000480200180000C0009004
003000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
6-[3-[[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2-pyridy
l)sulfanyl]acetyl]amino]phenoxy]-2,3,4,5-tetrahydroxy-hexyl]amino]-5-fluoro-ph
enyl]pyridine-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[3-[[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-[(5-metho
xycarbonyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenoxy]-2,3,4,5-tetrahydroxyhex
yl]amino]-5-fluorophenyl]-3-pyridinecarboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
6-[3-[[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-
(5-methoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]phenoxy]-2,3,4,5-tetrahydr
oxyhexyl]amino]-5-fluorophenyl]pyridine-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
6-[3-[[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-
yl)sulfanylacetyl]amino]phenoxy]-2,3,4,5-tetrahydroxyhexyl]amino]-5-fluorophen
yl]pyridine-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
6-[3-[[(2R,3R,4R,5R)-6-[2-chloranyl-5-methoxy-4-[2-(5-methoxycarbonylpyridin-
2-yl)sulfanylethanoylamino]phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexyl]amino]-5-f
luoranyl-phenyl]pyridine-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-[(5-carbomethoxy-2-pyridyl)t
hio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexyl]amino
]-5-fluoro-phenyl]nicotinic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C35H36ClFN4O11S/c1-49-29-12-28(23(36)11-25(29)41-
30(44)17-53-31-7-5-19(14-40-31)35(48)51-3)52-16-27(43)33(46)32(45)26(42)15-38-
22-9-20(8-21(37)10-22)24-6-4-18(13-39-24)34(47)50-2/h4-14,26-27,32-33,38,42-43
,45-46H,15-17H2,1-3H3,(H,41,44)/t26-,27-,32-,33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MWWCGLWMUCXLHT-NCDPTZDWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "774.1773850"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H36ClFN4O11S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "775.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OCC(C(C(C(C
NC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OC[C@H]([C@
H]([C@@H]([C@@H](CNC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 244, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "774.1773850"
}
},
count {
heavy-atom 53,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}