PC-Compounds ::= {
{
id {
id cid 44202702
},
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
},
element {
s,
s,
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,
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,
1,
1,
2,
2,
3,
3,
4,
5,
5,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
41,
41
},
aid2 {
6,
7,
11,
29,
29,
33,
15,
21,
20,
23,
63,
34,
40,
41,
16,
18,
20,
17,
25,
28,
34,
65,
34,
35,
68,
15,
16,
19,
42,
17,
43,
44,
45,
46,
47,
23,
24,
48,
49,
50,
51,
22,
22,
27,
26,
52,
53,
54,
55,
56,
57,
58,
59,
28,
60,
30,
61,
30,
31,
62,
32,
64,
33,
66,
67,
36,
37,
38,
69,
39,
70,
40,
71,
40,
72,
73,
74,
75
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 24,
bottom 23,
below 48,
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
},
conformers {
{
x {
{ 41488, 10, -4 },
{ 35981, 10, -4 },
{ 61462, 10, -4 },
{ 90838, 10, -4 },
{ 112594, 10, -4 },
{ 34417, 10, -4 },
{ 48559, 10, -4 },
{ 52012, 10, -4 },
{ 30969, 10, -4 },
{ 87594, 10, -4 },
{ 48559, 10, -4 },
{ 69176, 10, -4 },
{ 62609, 10, -4 },
{ 74528, 10, -4 },
{ 65289, 10, -4 },
{ 83767, 10, -4 },
{ 58218, 10, -4 },
{ 97594, 10, -4 },
{ 74528, 10, -4 },
{ 83767, 10, -4 },
{ 65289, 10, -4 },
{ 74528, 10, -4 },
{ 102594, 10, -4 },
{ 102594, 10, -4 },
{ 45971, 10, -4 },
{ 76047, 10, -4 },
{ 56929, 10, -4 },
{ 67832, 10, -4 },
{ 34417, 10, -4 },
{ 58209, 10, -4 },
{ 2454, 10, -3 },
{ 2, 10, 0 },
{ 27071, 10, -4 },
{ 61266, 10, -4 },
{ 54699, 10, -4 },
{ 56042, 10, -4 },
{ 45446, 10, -4 },
{ 48132, 10, -4 },
{ 37535, 10, -4 },
{ 38879, 10, -4 },
{ 32312, 10, -4 },
{ 79683, 10, -4 },
{ 59208, 10, -4 },
{ 89914, 10, -4 },
{ 84576, 10, -4 },
{ 63297, 10, -4 },
{ 55598, 10, -4 },
{ 94494, 10, -4 },
{ 80728, 10, -4 },
{ 74528, 10, -4 },
{ 68328, 10, -4 },
{ 10367, 10, -3 },
{ 96768, 10, -4 },
{ 97224, 10, -4 },
{ 105694, 10, -4 },
{ 107963, 10, -4 },
{ 39982, 10, -4 },
{ 44366, 10, -4 },
{ 5196, 10, -3 },
{ 81802, 10, -4 },
{ 51228, 10, -4 },
{ 53275, 10, -4 },
{ 115694, 10, -4 },
{ 21725, 10, -4 },
{ 74913, 10, -4 },
{ 13876, 10, -4 },
{ 26101, 10, -4 },
{ 68346, 10, -4 },
{ 6178, 10, -3 },
{ 44612, 10, -4 },
{ 48965, 10, -4 },
{ 31798, 10, -4 },
{ 26169, 10, -4 },
{ 33145, 10, -4 },
{ 38456, 10, -4 }
},
y {
{ 44699, 10, -4 },
{ 61647, 10, -4 },
{ 23907, 10, -4 },
{ 7597, 10, -4 },
{ 32567, 10, -4 },
{ 37628, 10, -4 },
{ 51771, 10, -4 },
{ -18105, 10, -4 },
{ -56278, 10, -4 },
{ 23907, 10, -4 },
{ 37628, 10, -4 },
{ -15778, 10, -4 },
{ -31805, 10, -4 },
{ 36972, 10, -4 },
{ 33146, 10, -4 },
{ 33146, 10, -4 },
{ 40217, 10, -4 },
{ 23907, 10, -4 },
{ 46972, 10, -4 },
{ 14668, 10, -4 },
{ 14668, 10, -4 },
{ 10841, 10, -4 },
{ 32567, 10, -4 },
{ 15246, 10, -4 },
{ 27969, 10, -4 },
{ 536, 10, -4 },
{ 8455, 10, -4 },
{ -5869, 10, -4 },
{ 51771, 10, -4 },
{ -1882, 10, -4 },
{ 50206, 10, -4 },
{ 59116, 10, -4 },
{ 66187, 10, -4 },
{ -21896, 10, -4 },
{ -37924, 10, -4 },
{ -47833, 10, -4 },
{ -34132, 10, -4 },
{ -53951, 10, -4 },
{ -4025, 10, -3 },
{ -5016, 10, -3 },
{ -66187, 10, -4 },
{ 40417, 10, -4 },
{ 31936, 10, -4 },
{ 33955, 10, -4 },
{ 39292, 10, -4 },
{ 43773, 10, -4 },
{ 45836, 10, -4 },
{ 18537, 10, -4 },
{ 46972, 10, -4 },
{ 53172, 10, -4 },
{ 46972, 10, -4 },
{ 38673, 10, -4 },
{ 34688, 10, -4 },
{ 12146, 10, -4 },
{ 9877, 10, -4 },
{ 18346, 10, -4 },
{ 29574, 10, -4 },
{ 2198, 10, -3 },
{ 26364, 10, -4 },
{ -177, 10, -3 },
{ 10894, 10, -4 },
{ -5638, 10, -4 },
{ 37936, 10, -4 },
{ 44682, 10, -4 },
{ -18128, 10, -4 },
{ 60086, 10, -4 },
{ 72311, 10, -4 },
{ -34156, 10, -4 },
{ -50183, 10, -4 },
{ -27988, 10, -4 },
{ -60095, 10, -4 },
{ -379, 10, -2 },
{ -6702, 10, -3 },
{ -72331, 10, -4 },
{ -65354, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
14,
15,
18,
21,
21,
22,
26,
27,
28,
29,
31,
32,
35,
35,
36,
37,
38,
39
},
aid2 {
29,
33,
19,
17,
24,
22,
27,
26,
28,
30,
30,
31,
32,
33,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 988, 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 9
},
{
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 3
},
{
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 9
},
{
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 '00000371F07BB8006000000000000000000000000001200000003060
0000000016000001D000001E04104800000D3CE5D806B3C783C0060A8C0225525070C30990252A
104888190E6CC88E3636E4B59B877968EEF613F8E9A7BCC8208E00400040000800000080008000
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 "1-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[
methyl(2-thienylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8
-yl]-3-(4-methoxyphenyl)urea"
},
{
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 "1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8
-yl]-3-(4-methoxyphenyl)urea"
},
{
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 "1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-
yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-
2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea"
},
{
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 "1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8
-yl]-3-(4-methoxyphenyl)urea"
},
{
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 "1-(4-methoxyphenyl)-3-[(2S,3R)-3-methyl-2-[[methyl(thiophe
n-2-ylsulfonyl)amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,
4-dihydro-2H-1,5-benzoxazocin-8-yl]urea"
},
{
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 "1-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-meth
yl-2-[[methyl(2-thienylsulfonyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-
8-yl]-3-(4-methoxyphenyl)urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34N4O7S2/c1-18-15-32(19(2)17-33)27(34)23-14-2
1(30-28(35)29-20-7-10-22(38-4)11-8-20)9-12-24(23)39-25(18)16-31(3)41(36,37)26-
6-5-13-40-26/h5-14,18-19,25,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MEYAITLLUVMHFV-HHJKRLRDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "602.18689178"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34N4O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "602.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)OC1CN(C)S(
=O)(=O)C4=CC=CS4)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@
H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO"
},
{
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 { 174, 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 "602.18689178"
}
},
count {
heavy-atom 41,
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
}
}
}