PC-Compounds ::= {
{
id {
id cid 44490542
},
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 {
cl,
s,
s,
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,
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,
3,
3,
4,
4,
5,
6,
6,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
39,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
38,
7,
8,
13,
31,
9,
10,
14,
35,
17,
23,
22,
25,
64,
15,
39,
18,
20,
22,
19,
27,
30,
65,
40,
17,
18,
21,
43,
19,
44,
45,
46,
47,
48,
25,
26,
49,
50,
51,
52,
24,
24,
29,
28,
53,
54,
55,
56,
57,
58,
59,
60,
30,
61,
32,
62,
32,
33,
34,
63,
36,
66,
37,
67,
39,
40,
38,
68,
38,
69,
41,
42,
70,
71,
72,
73,
74,
75
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 18,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 19,
bottom 16,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 25,
bottom 26,
below 49,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 48284, 10, -4 },
{ 68062, 10, -4 },
{ 68259, 10, -4 },
{ 97634, 10, -4 },
{ 11939, 10, -3 },
{ 41213, 10, -4 },
{ 55355, 10, -4 },
{ 7418, 10, -3 },
{ 61944, 10, -4 },
{ 44921, 10, -4 },
{ 9439, 10, -3 },
{ 55355, 10, -4 },
{ 75972, 10, -4 },
{ 51039, 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 },
{ 74628, 10, -4 },
{ 41213, 10, -4 },
{ 65005, 10, -4 },
{ 31554, 10, -4 },
{ 43801, 10, -4 },
{ 60152, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 27071, 10, -4 },
{ 50553, 10, -4 },
{ 60452, 10, -4 },
{ 47178, 10, -4 },
{ 68715, 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 },
{ 81709, 10, -4 },
{ 29949, 10, -4 },
{ 4979, 10, -3 },
{ 18494, 10, -4 },
{ 38335, 10, -4 },
{ 53015, 10, -4 },
{ 45086, 10, -4 },
{ 41342, 10, -4 },
{ 65223, 10, -4 },
{ 73838, 10, -4 },
{ 72207, 10, -4 }
},
y {
{ 58313, 10, -4 },
{ 30028, 10, -4 },
{ -36567, 10, -4 },
{ 9236, 10, -4 },
{ -7074, 10, -4 },
{ 17896, 10, -4 },
{ 22958, 10, -4 },
{ 371, 10, -2 },
{ -44477, 10, -4 },
{ -28657, 10, -4 },
{ -48145, 10, -4 },
{ 9236, 10, -4 },
{ 22958, 10, -4 },
{ -30449, 10, -4 },
{ -56055, 10, -4 },
{ 22301, 10, -4 },
{ 18475, 10, -4 },
{ 18475, 10, -4 },
{ 25546, 10, -4 },
{ 9236, 10, -4 },
{ 32301, 10, -4 },
{ -3, 10, -4 },
{ -3, 10, -4 },
{ -383, 10, -3 },
{ 17896, 10, -4 },
{ 576, 10, -4 },
{ 13298, 10, -4 },
{ -14135, 10, -4 },
{ -6216, 10, -4 },
{ -20539, 10, -4 },
{ 371, 10, -2 },
{ -16553, 10, -4 },
{ 34511, 10, -4 },
{ 46759, 10, -4 },
{ -42685, 10, -4 },
{ 41582, 10, -4 },
{ 5383, 10, -3 },
{ 51242, 10, -4 },
{ -39882, 10, -4 },
{ -5268, 10, -3 },
{ -30468, 10, -4 },
{ -58313, 10, -4 },
{ 25746, 10, -4 },
{ 17265, 10, -4 },
{ 19284, 10, -4 },
{ 24622, 10, -4 },
{ 29102, 10, -4 },
{ 31165, 10, -4 },
{ 3866, 10, -4 },
{ 32301, 10, -4 },
{ 38501, 10, -4 },
{ 32301, 10, -4 },
{ 24002, 10, -4 },
{ 20017, 10, -4 },
{ -2524, 10, -4 },
{ -4794, 10, -4 },
{ 3676, 10, -4 },
{ 14903, 10, -4 },
{ 7309, 10, -4 },
{ 11693, 10, -4 },
{ -16441, 10, -4 },
{ -3777, 10, -4 },
{ -20309, 10, -4 },
{ 23265, 10, -4 },
{ -32799, 10, -4 },
{ 28523, 10, -4 },
{ 48364, 10, -4 },
{ 39978, 10, -4 },
{ 59819, 10, -4 },
{ -28376, 10, -4 },
{ -24632, 10, -4 },
{ -3256, 10, -3 },
{ -63436, 10, -4 },
{ -61805, 10, -4 },
{ -5319, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
15,
16,
17,
20,
23,
23,
24,
28,
29,
30,
31,
31,
33,
34,
35,
35,
36,
37
},
aid2 {
15,
39,
40,
21,
19,
26,
24,
29,
28,
30,
32,
32,
33,
34,
36,
37,
39,
40,
38,
38
}
}
}
}
}
},
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 { 114, 10, 1 }
},
{
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 11
},
{
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 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 '00000371F07BBC006400000000000000000000000001600000003060
0000000016000001D000001E06144800000D3EE1DE2632C793500602A903A5725270C208102427
0028983F3E6EDA0E363E85B79B8779E8E6F61998E9C7BCC8208E00420040000800000084008000
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 "N-[(2R,3R)-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]-3,5-dimethyl-isoxazole-4-sulfonamide"
},
{
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 "N-[(2R,3R)-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]-3,5-dimethyl-4-isoxazolesulfonamide"
},
{
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 "N-[(2R,3R)-2-[[(4-chlorophenyl)sulfon
yl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4
-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonami
de"
},
{
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 "N-[(2R,3R)-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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
},
{
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 "N-[(2R,3R)-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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide"
},
{
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 "N-[(2R,3R)-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]-3,5-dimethyl-isoxazole-4-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33ClN4O8S2/c1-16-13-32(17(2)15-33)27(34)23-12
-21(30-41(35,36)26-18(3)29-40-19(26)4)8-11-24(23)39-25(16)14-31(5)42(37,38)22-
9-6-20(28)7-10-22/h6-12,16-17,25,30,33H,13-15H2,1-5H3/t16-,17-,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 "NTUSSASAJLMJNB-BFIDETRKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "640.1428341"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33ClN4O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "641.2"
},
{
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)NS(=O)(=O)C3=C(ON=C3C)C)OC1CN(C)S
(=O)(=O)C4=CC=C(C=C4)Cl)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)NS(=O)(=O)C3=C(ON=C3C)C)O[C@
H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[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 { 176, 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 "640.1428341"
}
},
count {
heavy-atom 42,
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
}
}
}