PC-Compounds ::= {
{
id {
id cid 44484769
},
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
},
element {
cl,
s,
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,
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,
2,
2,
3,
3,
4,
5,
5,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
36,
36,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
35,
6,
7,
10,
27,
14,
20,
19,
22,
60,
34,
15,
17,
19,
16,
24,
28,
34,
63,
34,
36,
66,
14,
15,
18,
39,
16,
40,
41,
42,
43,
44,
22,
23,
45,
46,
47,
48,
21,
21,
26,
25,
49,
50,
51,
52,
53,
54,
55,
56,
28,
57,
29,
58,
30,
31,
29,
59,
32,
61,
33,
62,
35,
64,
35,
65,
37,
38,
67,
68,
69,
70,
71,
72,
73
},
order {
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 18,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 22,
bottom 23,
below 45,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 48284, 10, -4 },
{ 68259, 10, -4 },
{ 97634, 10, -4 },
{ 11939, 10, -3 },
{ 41213, 10, -4 },
{ 55355, 10, -4 },
{ 58808, 10, -4 },
{ 9439, 10, -3 },
{ 55355, 10, -4 },
{ 75972, 10, -4 },
{ 69405, 10, -4 },
{ 81324, 10, -4 },
{ 72086, 10, -4 },
{ 90563, 10, -4 },
{ 65015, 10, -4 },
{ 10439, 10, -3 },
{ 81324, 10, -4 },
{ 90563, 10, -4 },
{ 72086, 10, -4 },
{ 81324, 10, -4 },
{ 10939, 10, -3 },
{ 10939, 10, -3 },
{ 52767, 10, -4 },
{ 82843, 10, -4 },
{ 63725, 10, -4 },
{ 41213, 10, -4 },
{ 74628, 10, -4 },
{ 65005, 10, -4 },
{ 31554, 10, -4 },
{ 43801, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 68062, 10, -4 },
{ 27071, 10, -4 },
{ 61495, 10, -4 },
{ 62839, 10, -4 },
{ 52242, 10, -4 },
{ 8648, 10, -3 },
{ 66005, 10, -4 },
{ 9671, 10, -3 },
{ 91372, 10, -4 },
{ 70093, 10, -4 },
{ 62394, 10, -4 },
{ 10129, 10, -3 },
{ 87524, 10, -4 },
{ 81324, 10, -4 },
{ 75124, 10, -4 },
{ 110467, 10, -4 },
{ 103564, 10, -4 },
{ 104021, 10, -4 },
{ 11249, 10, -3 },
{ 114759, 10, -4 },
{ 46778, 10, -4 },
{ 51162, 10, -4 },
{ 58756, 10, -4 },
{ 88598, 10, -4 },
{ 58025, 10, -4 },
{ 60072, 10, -4 },
{ 12249, 10, -3 },
{ 29949, 10, -4 },
{ 4979, 10, -3 },
{ 81709, 10, -4 },
{ 18494, 10, -4 },
{ 38335, 10, -4 },
{ 75142, 10, -4 },
{ 60662, 10, -4 },
{ 56695, 10, -4 },
{ 63672, 10, -4 },
{ 68983, 10, -4 },
{ 54592, 10, -4 },
{ 46505, 10, -4 },
{ 49891, 10, -4 }
},
y {
{ 60408, 10, -4 },
{ 32124, 10, -4 },
{ 11331, 10, -4 },
{ -4979, 10, -4 },
{ 19992, 10, -4 },
{ 25053, 10, -4 },
{ 39195, 10, -4 },
{ -3068, 10, -3 },
{ 11331, 10, -4 },
{ 25053, 10, -4 },
{ -28353, 10, -4 },
{ -44381, 10, -4 },
{ 24397, 10, -4 },
{ 2057, 10, -3 },
{ 2057, 10, -3 },
{ 27641, 10, -4 },
{ 11331, 10, -4 },
{ 34397, 10, -4 },
{ 2092, 10, -4 },
{ 2092, 10, -4 },
{ -1734, 10, -4 },
{ 19992, 10, -4 },
{ 2671, 10, -4 },
{ 15394, 10, -4 },
{ -12039, 10, -4 },
{ -412, 10, -3 },
{ 39195, 10, -4 },
{ -18444, 10, -4 },
{ -14458, 10, -4 },
{ 36607, 10, -4 },
{ 48854, 10, -4 },
{ 43678, 10, -4 },
{ 55925, 10, -4 },
{ -34471, 10, -4 },
{ 53337, 10, -4 },
{ -50499, 10, -4 },
{ -60408, 10, -4 },
{ -46708, 10, -4 },
{ 27841, 10, -4 },
{ 1936, 10, -3 },
{ 21379, 10, -4 },
{ 26717, 10, -4 },
{ 31197, 10, -4 },
{ 3326, 10, -3 },
{ 5962, 10, -4 },
{ 34397, 10, -4 },
{ 40597, 10, -4 },
{ 34397, 10, -4 },
{ 26097, 10, -4 },
{ 22112, 10, -4 },
{ -429, 10, -4 },
{ -2698, 10, -4 },
{ 5771, 10, -4 },
{ 16998, 10, -4 },
{ 9405, 10, -4 },
{ 13789, 10, -4 },
{ -14346, 10, -4 },
{ -1682, 10, -4 },
{ -18213, 10, -4 },
{ 25361, 10, -4 },
{ 30618, 10, -4 },
{ 50459, 10, -4 },
{ -30704, 10, -4 },
{ 42073, 10, -4 },
{ 61914, 10, -4 },
{ -46731, 10, -4 },
{ -44355, 10, -4 },
{ -61241, 10, -4 },
{ -66552, 10, -4 },
{ -59575, 10, -4 },
{ -40971, 10, -4 },
{ -44357, 10, -4 },
{ -52445, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
17,
20,
20,
21,
25,
26,
27,
27,
28,
30,
31,
32,
33
},
aid2 {
18,
16,
23,
21,
26,
25,
28,
29,
30,
31,
29,
32,
33,
35,
35
}
}
}
}
}
},
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 { 908, 10, 0 }
},
{
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 7
},
{
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 3
},
{
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 8
},
{
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 '00000371F07BB8004400000000000000000000000000000000003060
00000000160000014000001E06104800000D3EE1D82633C783C00602880225525070C208102527
000888990E6EC88E3636C5B79B877968EEF613D8E9A7BCC8208E00420040000800000084008000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxa
zocin-8-yl]-3-isopropyl-urea"
},
{
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 "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl
]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]-3-propan-2-ylurea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-meth
ylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydr
o-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl
]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]-3-propan-2-ylurea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-
benzoxazocin-8-yl]-3-propan-2-yl-urea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzox
azocin-8-yl]-3-isopropyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)29-20-8-11-23-22(1
2-20)25(33)31(18(4)15-32)13-17(3)24(37-23)14-30(5)38(35,36)21-9-6-19(27)7-10-2
1/h6-12,16-18,24,32H,13-15H2,1-5H3,(H2,28,29,34)/t17-,18+,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NMFHWISFZINRTB-RHGYRFJNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.1965837"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H35ClN4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC1CN(C)S(=O)(=O)C3=
CC=C(C=C3)Cl)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O
)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO"
},
{
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 { 137, 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 "566.1965837"
}
},
count {
heavy-atom 38,
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
}
}
}