PC-Compounds ::= {
{
id {
id cid 71562319
},
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
},
element {
cl,
s,
f,
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,
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,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
43,
44,
44,
45,
45,
46,
46,
47
},
aid2 {
29,
42,
43,
30,
17,
58,
18,
59,
19,
60,
20,
61,
22,
24,
32,
40,
37,
48,
80,
48,
21,
23,
57,
33,
37,
67,
35,
39,
43,
47,
18,
19,
49,
20,
50,
21,
51,
22,
52,
53,
54,
55,
56,
25,
26,
28,
29,
27,
62,
30,
63,
31,
35,
32,
64,
34,
31,
65,
33,
34,
66,
36,
38,
68,
42,
41,
69,
41,
70,
71,
72,
73,
74,
75,
76,
44,
45,
77,
46,
78,
47,
48,
79
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 4,
top 18,
bottom 19,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 17,
bottom 20,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 17,
bottom 21,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 18,
bottom 22,
below 52,
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
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 57932, 10, -4 },
{ 80622, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 49272, 10, -4 },
{ 80622, 10, -4 },
{ 57932, 10, -4 },
{ 49272, 10, -4 },
{ 89282, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 75252, 10, -4 },
{ 54641, 10, -4 },
{ 103312, 10, -4 },
{ 83913, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 14631, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 92573, 10, -4 },
{ 115263, 10, -4 }
},
y {
{ 19, 10, -2 },
{ 519, 10, -2 },
{ -881, 10, -2 },
{ -431, 10, -2 },
{ -231, 10, -2 },
{ -381, 10, -2 },
{ -281, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ 969, 10, -2 },
{ 969, 10, -2 },
{ -581, 10, -2 },
{ 319, 10, -2 },
{ -831, 10, -2 },
{ 669, 10, -2 },
{ -381, 10, -2 },
{ -281, 10, -2 },
{ -431, 10, -2 },
{ -231, 10, -2 },
{ -531, 10, -2 },
{ -131, 10, -2 },
{ -681, 10, -2 },
{ 19, 10, -2 },
{ -731, 10, -2 },
{ -731, 10, -2 },
{ -831, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ -831, 10, -2 },
{ -881, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ -881, 10, -2 },
{ -981, 10, -2 },
{ 369, 10, -2 },
{ -1031, 10, -2 },
{ -881, 10, -2 },
{ 169, 10, -2 },
{ -981, 10, -2 },
{ 469, 10, -2 },
{ 619, 10, -2 },
{ 669, 10, -2 },
{ 769, 10, -2 },
{ 819, 10, -2 },
{ 769, 10, -2 },
{ 919, 10, -2 },
{ -35, 10, -1 },
{ -312, 10, -2 },
{ -462, 10, -2 },
{ -293, 10, -2 },
{ -58926, 10, -4 },
{ -52023, 10, -4 },
{ -7274, 10, -4 },
{ -14177, 10, -4 },
{ -55, 10, -1 },
{ -493, 10, -2 },
{ -262, 10, -2 },
{ -412, 10, -2 },
{ -343, 10, -2 },
{ -7, 10, 0 },
{ -7, 10, 0 },
{ 38, 10, -2 },
{ -943, 10, -2 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ -1012, 10, -2 },
{ -1093, 10, -2 },
{ -85, 10, -1 },
{ 22269, 10, -4 },
{ 138, 10, -2 },
{ 11531, 10, -4 },
{ -1012, 10, -2 },
{ 52726, 10, -4 },
{ 45823, 10, -4 },
{ 638, 10, -2 },
{ 8, 10, 0 },
{ 8, 10, 0 },
{ 1031, 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 {
15,
15,
16,
16,
17,
18,
19,
20,
23,
23,
24,
24,
25,
26,
27,
28,
29,
30,
32,
33,
35,
36,
38,
39,
43,
44,
45,
46
},
aid2 {
35,
39,
43,
47,
4,
5,
6,
7,
25,
26,
28,
29,
27,
30,
31,
32,
34,
31,
33,
34,
36,
38,
41,
41,
44,
45,
46,
47
}
}
}
}
}
},
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 { 101, 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 14
},
{
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 7
},
{
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 16
},
{
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
7008D8B93F6FD80F37FBE5B79B8779A8E7D415FBF9C7F8F1CE0E006000480200180000C0009004
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-[2-[5-chloro-4-[(2R,3R,4R,5R)-6-[3-fluoro-5-(2-pyridyl)a
nilino]-2,3,4,5-tetrahydroxy-hexoxy]-2-methoxy-anilino]-2-oxo-ethyl]sulfanylpy
ridine-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-[[2-[5-chloro-4-[(2R,3R,4R,5R)-6-[3-fluoro-5-(2-pyridiny
l)anilino]-2,3,4,5-tetrahydroxyhexoxy]-2-methoxyanilino]-2-oxoethyl]thio]-3-py
ridinecarboxylic 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-[2-[5-chloro-4-[(2R,3R,4R,5R
)-6-(3-fluoro-5-pyridin-2-ylanilino)-2,3,4,5-tetrahydroxyhexoxy]-2-methoxyanil
ino]-2-oxoethyl]sulfanylpyridine-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-[2-[5-chloro-4-[(2R,3R,4R,5R)-6-(3-fluoro-5-pyridin-2-yl
anilino)-2,3,4,5-tetrahydroxyhexoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyri
dine-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-[2-[[5-chloranyl-4-[(2R,3R,4R,5R)-6-[(3-fluoranyl-5-pyri
din-2-yl-phenyl)amino]-2,3,4,5-tetrakis(oxidanyl)hexoxy]-2-methoxy-phenyl]amin
o]-2-oxidanylidene-ethyl]sulfanylpyridine-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-[[2-[5-chloro-4-[(2R,3R,4R,5R)-6-[3-fluoro-5-(2-pyridyl)
anilino]-2,3,4,5-tetrahydroxy-hexoxy]-2-methoxy-anilino]-2-keto-ethyl]thio]nic
otinic 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/C32H32ClFN4O9S/c1-46-27-12-26(21(33)11-23(27)38-2
8(41)16-48-29-6-5-17(13-37-29)32(44)45)47-15-25(40)31(43)30(42)24(39)14-36-20-
9-18(8-19(34)10-20)22-4-2-3-7-35-22/h2-13,24-25,30-31,36,39-40,42-43H,14-16H2,
1H3,(H,38,41)(H,44,45)/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 "ZUUMGDMAGNPFSY-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 { 31, 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 "702.1562556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H32ClFN4O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "703.1"
},
{
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=CC=CC=N4)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=CC=CC=N4)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 { 229, 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 "702.1562556"
}
},
count {
heavy-atom 48,
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
}
}
}