PC-Compounds ::= {
{
id {
id cid 54654970
},
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
},
element {
cl,
s,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36
},
aid2 {
37,
8,
9,
12,
31,
14,
17,
18,
23,
20,
24,
30,
34,
13,
20,
21,
24,
29,
54,
27,
58,
14,
15,
38,
18,
39,
16,
40,
41,
17,
42,
43,
19,
44,
45,
46,
24,
47,
48,
22,
49,
50,
51,
23,
25,
26,
27,
52,
28,
53,
28,
55,
30,
56,
57,
59,
60,
32,
33,
35,
61,
36,
62,
63,
64,
65,
37,
66,
37,
67
},
order {
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 15,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 19,
below 44,
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
},
conformers {
{
x {
{ 192783, 10, -4 },
{ 158065, 10, -4 },
{ 89663, 10, -4 },
{ 115673, 10, -4 },
{ 1195, 10, -2 },
{ 63243, 10, -4 },
{ 28641, 10, -4 },
{ 163031, 10, -4 },
{ 153098, 10, -4 },
{ 105673, 10, -4 },
{ 54641, 10, -4 },
{ 149385, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 89663, 10, -4 },
{ 80602, 10, -4 },
{ 80602, 10, -4 },
{ 105673, 10, -4 },
{ 71961, 10, -4 },
{ 115673, 10, -4 },
{ 101846, 10, -4 },
{ 122744, 10, -4 },
{ 122744, 10, -4 },
{ 63282, 10, -4 },
{ 131684, 10, -4 },
{ 131684, 10, -4 },
{ 140744, 10, -4 },
{ 140744, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 166744, 10, -4 },
{ 175385, 10, -4 },
{ 166783, 10, -4 },
{ 2, 10, 0 },
{ 184065, 10, -4 },
{ 175462, 10, -4 },
{ 184103, 10, -4 },
{ 97558, 10, -4 },
{ 97558, 10, -4 },
{ 93709, 10, -4 },
{ 85726, 10, -4 },
{ 78512, 10, -4 },
{ 74494, 10, -4 },
{ 80638, 10, -4 },
{ 100304, 10, -4 },
{ 107278, 10, -4 },
{ 67994, 10, -4 },
{ 75965, 10, -4 },
{ 107574, 10, -4 },
{ 99474, 10, -4 },
{ 96118, 10, -4 },
{ 131612, 10, -4 },
{ 131612, 10, -4 },
{ 54665, 10, -4 },
{ 146102, 10, -4 },
{ 49928, 10, -4 },
{ 41958, 10, -4 },
{ 149361, 10, -4 },
{ 33353, 10, -4 },
{ 41324, 10, -4 },
{ 175361, 10, -4 },
{ 161425, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 189422, 10, -4 },
{ 175486, 10, -4 }
},
y {
{ -16992, 10, -4 },
{ 2874, 10, -4 },
{ -12747, 10, -4 },
{ -14472, 10, -4 },
{ 18909, 10, -4 },
{ 2324, 10, -4 },
{ -7809, 10, -4 },
{ 11554, 10, -4 },
{ -5805, 10, -4 },
{ 967, 10, -3 },
{ -12709, 10, -4 },
{ 7841, 10, -4 },
{ 2599, 10, -4 },
{ -7401, 10, -4 },
{ 7946, 10, -4 },
{ 2807, 10, -4 },
{ -7609, 10, -4 },
{ -14472, 10, -4 },
{ -12642, 10, -4 },
{ 967, 10, -3 },
{ 18909, 10, -4 },
{ 2599, 10, -4 },
{ -7401, 10, -4 },
{ -7676, 10, -4 },
{ 7946, 10, -4 },
{ -12747, 10, -4 },
{ 2807, 10, -4 },
{ -7609, 10, -4 },
{ -7742, 10, -4 },
{ -12776, 10, -4 },
{ -2092, 10, -4 },
{ 2941, 10, -4 },
{ -12092, 10, -4 },
{ -12843, 10, -4 },
{ -2026, 10, -4 },
{ -17059, 10, -4 },
{ -12026, 10, -4 },
{ 11035, 10, -4 },
{ -15836, 10, -4 },
{ 12644, 10, -4 },
{ 12736, 10, -4 },
{ 8644, 10, -4 },
{ 1746, 10, -4 },
{ -13809, 10, -4 },
{ -17572, 10, -4 },
{ -20461, 10, -4 },
{ -17407, 10, -4 },
{ -17376, 10, -4 },
{ 21282, 10, -4 },
{ 24637, 10, -4 },
{ 16536, 10, -4 },
{ 14145, 10, -4 },
{ -18947, 10, -4 },
{ -18909, 10, -4 },
{ -1073, 10, -3 },
{ -2978, 10, -4 },
{ -3008, 10, -4 },
{ 14041, 10, -4 },
{ -17541, 10, -4 },
{ -1751, 10, -3 },
{ 9141, 10, -4 },
{ -15213, 10, -4 },
{ -7485, 10, -4 },
{ -15963, 10, -4 },
{ -182, 10, -2 },
{ 1095, 10, -4 },
{ -23259, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
17,
22,
22,
23,
25,
26,
27,
31,
31,
32,
33,
35,
36
},
aid2 {
38,
39,
19,
23,
25,
26,
27,
28,
28,
32,
33,
35,
36,
37,
37
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 893, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371E07B38004400000000000000000000000000000000003460
80000000160000014000001E06104000000C3EE1D82632C783C00402880225525070C208102427
000888990E6EC80F263685B79B873968E6F6119AE987BCC8A08E00420040000800000084008000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methy
l-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-met
hoxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methy
l-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-met
hoxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2S,4aS,12aS)-8-[(4-
chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexah
ydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methy
l-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-met
hoxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methy
l-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl
]-N-(2-methoxyethyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-6-keto-
5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-me
thoxyethyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H30ClN3O7S/c1-29-21-9-6-18(14-24(30)27-11-12-3
4-2)36-23(21)15-35-22-10-5-17(13-20(22)25(29)31)28-37(32,33)19-7-3-16(26)4-8-1
9/h3-5,7-8,10,13,18,21,23,28H,6,9,11-12,14-15H2,1-2H3,(H,27,30)/t18-,21-,23+/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LXVVTJIZWLYICJ-AVCGJXAMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "551.1492992"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30ClN3O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl
)CC(=O)NCCOC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4
=CC=C(C=C4)Cl)CC(=O)NCCOC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 132, 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 "551.1492992"
}
},
count {
heavy-atom 37,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}