PC-Compounds ::= {
{
id {
id cid 71562206
},
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
},
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,
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,
30,
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,
49,
49,
50
},
aid2 {
32,
44,
46,
31,
19,
61,
20,
62,
21,
63,
22,
64,
24,
26,
34,
43,
42,
45,
79,
45,
51,
83,
51,
23,
25,
60,
36,
42,
71,
35,
40,
46,
50,
20,
21,
52,
22,
53,
23,
54,
24,
55,
56,
57,
58,
59,
27,
28,
30,
32,
29,
65,
31,
66,
33,
35,
34,
67,
33,
37,
68,
36,
38,
37,
69,
39,
70,
41,
72,
41,
73,
45,
44,
74,
75,
76,
77,
78,
47,
48,
80,
49,
81,
50,
51,
82
},
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,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 4,
top 20,
bottom 21,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 19,
bottom 22,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 23,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 20,
bottom 24,
below 55,
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
},
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 },
{ 45981, 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 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 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 },
{ 6001, 10, -3 },
{ 101233, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 23291, 10, -4 },
{ 137953, 10, -4 },
{ 137953, 10, -4 },
{ 109893, 10, -4 },
{ 132583, 10, -4 }
},
y {
{ 845, 10, -3 },
{ 5845, 10, -3 },
{ -8155, 10, -3 },
{ -3655, 10, -3 },
{ -1655, 10, -3 },
{ -3155, 10, -3 },
{ -2155, 10, -3 },
{ -155, 10, -3 },
{ 2845, 10, -3 },
{ 3845, 10, -3 },
{ -10655, 10, -3 },
{ -9155, 10, -3 },
{ 10345, 10, -3 },
{ 10345, 10, -3 },
{ -5155, 10, -3 },
{ 3845, 10, -3 },
{ -7655, 10, -3 },
{ 7345, 10, -3 },
{ -3155, 10, -3 },
{ -2155, 10, -3 },
{ -3655, 10, -3 },
{ -1655, 10, -3 },
{ -4655, 10, -3 },
{ -655, 10, -3 },
{ -6155, 10, -3 },
{ 845, 10, -3 },
{ -6655, 10, -3 },
{ -6655, 10, -3 },
{ -7655, 10, -3 },
{ 1345, 10, -3 },
{ -7655, 10, -3 },
{ 1345, 10, -3 },
{ -8155, 10, -3 },
{ 2345, 10, -3 },
{ -8155, 10, -3 },
{ 2845, 10, -3 },
{ 2345, 10, -3 },
{ -9155, 10, -3 },
{ -9655, 10, -3 },
{ -8155, 10, -3 },
{ -9155, 10, -3 },
{ 4345, 10, -3 },
{ 2345, 10, -3 },
{ 5345, 10, -3 },
{ -9655, 10, -3 },
{ 6845, 10, -3 },
{ 7345, 10, -3 },
{ 8345, 10, -3 },
{ 8845, 10, -3 },
{ 8345, 10, -3 },
{ 9845, 10, -3 },
{ -2845, 10, -3 },
{ -1535, 10, -3 },
{ -3035, 10, -3 },
{ -2275, 10, -3 },
{ -52376, 10, -4 },
{ -45473, 10, -4 },
{ -724, 10, -4 },
{ -7627, 10, -4 },
{ -4845, 10, -3 },
{ -4275, 10, -3 },
{ -1965, 10, -3 },
{ -3465, 10, -3 },
{ -2775, 10, -3 },
{ -6345, 10, -3 },
{ -6345, 10, -3 },
{ 1035, 10, -3 },
{ -8775, 10, -3 },
{ 2655, 10, -3 },
{ -9465, 10, -3 },
{ 4155, 10, -3 },
{ -10275, 10, -3 },
{ -7845, 10, -3 },
{ 28819, 10, -4 },
{ 2035, 10, -3 },
{ 18081, 10, -4 },
{ 59276, 10, -4 },
{ 52373, 10, -4 },
{ -10965, 10, -3 },
{ 7035, 10, -3 },
{ 8655, 10, -3 },
{ 8655, 10, -3 },
{ 10965, 10, -3 }
},
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,
48,
49
},
aid2 {
35,
40,
46,
50,
4,
5,
6,
7,
27,
28,
30,
32,
29,
31,
33,
34,
33,
37,
36,
38,
37,
39,
41,
41,
47,
48,
49,
50
}
}
}
}
}
},
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 { 114, 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 8
},
{
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 17
},
{
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
7008D8B93F6FD80F37FBE5B79B8779A8E7D415FBF9C7F8F9EF9E006000480200180000C0009004
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 "6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)sulfan
yl]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexyl]amino]
-5-fluoro-phenyl]pyridine-3-carboxylic acid"
},
{
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-[4-[[2-[(5-carboxy-2-pyridinyl)thio
]-1-oxoethyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexyl]amino
]-5-fluorophenyl]-3-pyridinecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
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-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,
5-tetrahydroxyhexyl]amino]-5-fluorophenyl]pyridine-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
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-carboxypyridin-2-yl)sulfa
nylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexyl]amino]-5
-fluorophenyl]pyridine-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
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-carboxypyridin-2-yl)sulfan
ylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexy
l]amino]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid"
},
{
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-carboxy-2-pyridyl)thio]a
cetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexyl]amino]-5-f
luoro-phenyl]nicotinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-2
8(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-
7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44
H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QNMQFPGTWVIRIM-KWINWIPXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "746.1460849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H32ClFN4O11S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "747.1"
},
{
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)O)Cl)OCC(C(C(C(CN
C3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)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)O)Cl)OC[C@H]([C@H
]([C@@H]([C@@H](CNC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)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 { 266, 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 "746.1460849"
}
},
count {
heavy-atom 51,
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
}
}
}