PC-Compounds ::= {
{
id {
id cid 44483406
},
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,
81,
82
},
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,
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,
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,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
32,
33,
33,
35,
35,
36,
37,
37,
38,
38,
39,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45
},
aid2 {
40,
6,
7,
10,
28,
14,
20,
19,
22,
67,
34,
15,
17,
19,
16,
24,
27,
34,
68,
36,
39,
43,
14,
15,
18,
46,
16,
47,
48,
49,
50,
51,
22,
23,
52,
53,
54,
55,
21,
21,
26,
25,
56,
57,
58,
59,
60,
61,
62,
63,
27,
64,
29,
65,
29,
30,
31,
66,
37,
69,
38,
70,
33,
34,
71,
72,
35,
39,
36,
41,
42,
40,
74,
40,
75,
73,
44,
76,
45,
77,
78,
79,
80,
45,
81,
82
},
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 22,
bottom 23,
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,
81,
82
},
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 },
{ 46335, 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 },
{ 69405, 10, -4 },
{ 61495, 10, -4 },
{ 68062, 10, -4 },
{ 61802, 10, -4 },
{ 52383, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 51956, 10, -4 },
{ 27071, 10, -4 },
{ 6942, 10, -3 },
{ 50582, 10, -4 },
{ 36339, 10, -4 },
{ 67619, 10, -4 },
{ 582, 10, -2 },
{ 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 },
{ 72289, 10, -4 },
{ 75311, 10, -4 },
{ 49874, 10, -4 },
{ 18494, 10, -4 },
{ 38335, 10, -4 },
{ 7526, 10, -3 },
{ 44742, 10, -4 },
{ 36174, 10, -4 },
{ 30141, 10, -4 },
{ 36504, 10, -4 },
{ 72342, 10, -4 },
{ 57083, 10, -4 }
},
y {
{ 70258, 10, -4 },
{ 41974, 10, -4 },
{ 21181, 10, -4 },
{ 4871, 10, -4 },
{ 29841, 10, -4 },
{ 34903, 10, -4 },
{ 49045, 10, -4 },
{ -2083, 10, -3 },
{ 21181, 10, -4 },
{ 34903, 10, -4 },
{ -18504, 10, -4 },
{ -46054, 10, -4 },
{ 34247, 10, -4 },
{ 3042, 10, -3 },
{ 3042, 10, -3 },
{ 37491, 10, -4 },
{ 21181, 10, -4 },
{ 44247, 10, -4 },
{ 11942, 10, -4 },
{ 11942, 10, -4 },
{ 8115, 10, -4 },
{ 29841, 10, -4 },
{ 12521, 10, -4 },
{ 25243, 10, -4 },
{ -219, 10, -3 },
{ 5729, 10, -4 },
{ -8594, 10, -4 },
{ 49045, 10, -4 },
{ -4608, 10, -4 },
{ 46457, 10, -4 },
{ 58704, 10, -4 },
{ -34531, 10, -4 },
{ -40649, 10, -4 },
{ -24622, 10, -4 },
{ -50585, 10, -4 },
{ -53943, 10, -4 },
{ 53528, 10, -4 },
{ 65775, 10, -4 },
{ -37854, 10, -4 },
{ 63187, 10, -4 },
{ -57063, 10, -4 },
{ -6378, 10, -3 },
{ -4632, 10, -3 },
{ -669, 10, -2 },
{ -70258, 10, -4 },
{ 37691, 10, -4 },
{ 2921, 10, -3 },
{ 31229, 10, -4 },
{ 36567, 10, -4 },
{ 41047, 10, -4 },
{ 4311, 10, -3 },
{ 15812, 10, -4 },
{ 44247, 10, -4 },
{ 50447, 10, -4 },
{ 44247, 10, -4 },
{ 35947, 10, -4 },
{ 31962, 10, -4 },
{ 9421, 10, -4 },
{ 7151, 10, -4 },
{ 15621, 10, -4 },
{ 26848, 10, -4 },
{ 19255, 10, -4 },
{ 23639, 10, -4 },
{ -4496, 10, -4 },
{ 8168, 10, -4 },
{ -8363, 10, -4 },
{ 35211, 10, -4 },
{ -20854, 10, -4 },
{ 40468, 10, -4 },
{ 60309, 10, -4 },
{ -40019, 10, -4 },
{ -32644, 10, -4 },
{ -32014, 10, -4 },
{ 51923, 10, -4 },
{ 71764, 10, -4 },
{ -54982, 10, -4 },
{ -65862, 10, -4 },
{ -40122, 10, -4 },
{ -46484, 10, -4 },
{ -52517, 10, -4 },
{ -70916, 10, -4 },
{ -76357, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
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 {
12,
12,
13,
14,
17,
20,
20,
21,
25,
26,
27,
28,
28,
30,
31,
33,
33,
35,
35,
36,
37,
38,
41,
42,
44
},
aid2 {
36,
39,
18,
16,
23,
21,
26,
25,
27,
29,
29,
30,
31,
37,
38,
35,
39,
36,
41,
42,
40,
40,
44,
45,
45
}
}
}
}
}
},
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 { 113, 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 7
},
{
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 '00000371F07FB8004400000000000000000000000001600000003060
C000000016005801F400001E06104800000D3EE1DE263EC7F3CC1602A80335775470C288303527
2008D8393E6ED80E36F6C5B79B877968E6F611D8E987BCC9E09E80420040000A00000084008000
140000000000000000'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]-2-(1-methylindol-3-yl)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 "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]-2-(1-methyl-3-indolyl)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 "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]-2-(1-methylindol-3-yl)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 "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]-2-(1-methylindol-3-yl)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 "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]-2-(1-methylindol-3-yl)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 "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]-2-(1-methylindol-3-yl)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/C33H37ClN4O6S/c1-21-17-38(22(2)20-39)33(41)28-16-
25(35-32(40)15-23-18-36(3)29-8-6-5-7-27(23)29)11-14-30(28)44-31(21)19-37(4)45(
42,43)26-12-9-24(34)10-13-26/h5-14,16,18,21-22,31,39H,15,17,19-20H2,1-4H3,(H,3
5,40)/t21-,22-,31+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DODOMVFYZBDRPB-ZGPNTQEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "652.2122338"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H37ClN4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "653.2"
},
{
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)NC(=O)CC3=CN(C4=CC=CC=C43)C)OC1CN
(C)S(=O)(=O)C5=CC=C(C=C5)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)NC(=O)CC3=CN(C4=CC=CC=C43)C)
O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "652.2122338"
}
},
count {
heavy-atom 45,
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
}
}
}