PC-Compounds ::= {
{
id {
id cid 71197479
},
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,
83,
84,
85,
86,
87
},
element {
cl,
s,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
26,
26,
26,
27,
27,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
39,
39,
40,
40,
40,
41,
42,
42,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
38,
9,
10,
13,
21,
26,
20,
25,
28,
37,
44,
41,
45,
81,
17,
18,
20,
24,
25,
27,
28,
40,
15,
16,
19,
46,
17,
47,
48,
18,
49,
50,
51,
52,
53,
54,
28,
55,
56,
22,
22,
25,
57,
58,
59,
24,
30,
31,
32,
60,
61,
29,
33,
62,
29,
34,
35,
63,
64,
65,
66,
67,
68,
69,
70,
71,
37,
39,
36,
72,
38,
73,
38,
74,
41,
42,
75,
76,
77,
78,
43,
43,
79,
80,
82,
83,
84,
85,
86,
87
},
order {
single,
single,
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 3,
top 25,
bottom 22,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 29,
bottom 33,
below 62,
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,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 156647, 10, -4 },
{ 331, 10, -2 },
{ 112439, 10, -4 },
{ 981, 10, -2 },
{ 106204, 10, -4 },
{ 531, 10, -2 },
{ 1413, 10, -2 },
{ 14575, 10, -3 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 831, 10, -2 },
{ 122188, 10, -4 },
{ 381, 10, -2 },
{ 631, 10, -2 },
{ 681, 10, -2 },
{ 681, 10, -2 },
{ 781, 10, -2 },
{ 781, 10, -2 },
{ 531, 10, -2 },
{ 931, 10, -2 },
{ 1081, 10, -2 },
{ 981, 10, -2 },
{ 121466, 10, -4 },
{ 124413, 10, -4 },
{ 112439, 10, -4 },
{ 122188, 10, -4 },
{ 130006, 10, -4 },
{ 481, 10, -2 },
{ 130006, 10, -4 },
{ 118518, 10, -4 },
{ 131022, 10, -4 },
{ 11191, 10, -3 },
{ 124413, 10, -4 },
{ 138946, 10, -4 },
{ 138946, 10, -4 },
{ 148007, 10, -4 },
{ 133969, 10, -4 },
{ 148007, 10, -4 },
{ 117083, 10, -4 },
{ 331, 10, -2 },
{ 136194, 10, -4 },
{ 119308, 10, -4 },
{ 128864, 10, -4 },
{ 150855, 10, -4 },
{ 147975, 10, -4 },
{ 6, 10, 0 },
{ 69177, 10, -4 },
{ 62274, 10, -4 },
{ 62274, 10, -4 },
{ 69177, 10, -4 },
{ 83926, 10, -4 },
{ 77023, 10, -4 },
{ 77023, 10, -4 },
{ 83926, 10, -4 },
{ 47274, 10, -4 },
{ 54177, 10, -4 },
{ 104801, 10, -4 },
{ 92274, 10, -4 },
{ 99177, 10, -4 },
{ 129356, 10, -4 },
{ 118218, 10, -4 },
{ 116178, 10, -4 },
{ 112594, 10, -4 },
{ 116691, 10, -4 },
{ 124443, 10, -4 },
{ 129195, 10, -4 },
{ 136947, 10, -4 },
{ 132849, 10, -4 },
{ 113738, 10, -4 },
{ 105985, 10, -4 },
{ 110083, 10, -4 },
{ 138874, 10, -4 },
{ 138874, 10, -4 },
{ 153364, 10, -4 },
{ 111158, 10, -4 },
{ 27731, 10, -4 },
{ 3, 10, 0 },
{ 38469, 10, -4 },
{ 114763, 10, -4 },
{ 130243, 10, -4 },
{ 2, 10, 0 },
{ 152683, 10, -4 },
{ 15678, 10, -3 },
{ 149028, 10, -4 },
{ 15402, 10, -3 },
{ 149355, 10, -4 },
{ 141931, 10, -4 }
},
y {
{ 71, 10, -2 },
{ 2284, 10, -3 },
{ 5869, 10, -4 },
{ 14179, 10, -4 },
{ -19969, 10, -4 },
{ 2284, 10, -3 },
{ 13989, 10, -4 },
{ 33487, 10, -4 },
{ 2284, 10, -3 },
{ 315, 10, -2 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 14179, 10, -4 },
{ 5519, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ 5519, 10, -4 },
{ -3141, 10, -4 },
{ -3141, 10, -4 },
{ -33681, 10, -4 },
{ -24125, 10, -4 },
{ -12151, 10, -4 },
{ 8094, 10, -4 },
{ -8141, 10, -4 },
{ 14179, 10, -4 },
{ 1859, 10, -4 },
{ -43237, 10, -4 },
{ -36628, 10, -4 },
{ -30734, 10, -4 },
{ 17843, 10, -4 },
{ -13488, 10, -4 },
{ 7206, 10, -4 },
{ -8349, 10, -4 },
{ 20791, 10, -4 },
{ 2067, 10, -4 },
{ 24645, 10, -4 },
{ 5519, 10, -4 },
{ 3054, 10, -3 },
{ 34394, 10, -4 },
{ 37342, 10, -4 },
{ 16936, 10, -4 },
{ 43237, 10, -4 },
{ 15, 10, -3 },
{ 20285, 10, -4 },
{ 163, 10, -2 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ 163, 10, -2 },
{ 20285, 10, -4 },
{ -9247, 10, -4 },
{ -5262, 10, -4 },
{ 3399, 10, -4 },
{ -587, 10, -4 },
{ 2109, 10, -4 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ -27869, 10, -4 },
{ -23893, 10, -4 },
{ 14104, 10, -4 },
{ -41409, 10, -4 },
{ -49161, 10, -4 },
{ -45064, 10, -4 },
{ -42553, 10, -4 },
{ -38455, 10, -4 },
{ -30703, 10, -4 },
{ -24809, 10, -4 },
{ -28906, 10, -4 },
{ -36658, 10, -4 },
{ -19687, 10, -4 },
{ 13405, 10, -4 },
{ -1147, 10, -3 },
{ 22817, 10, -4 },
{ 8619, 10, -4 },
{ 15, 10, -3 },
{ 2419, 10, -4 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 28209, 10, -4 },
{ 11012, 10, -4 },
{ 18764, 10, -4 },
{ 22861, 10, -4 },
{ 41857, 10, -4 },
{ 49281, 10, -4 },
{ 44616, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
26,
27,
27,
29,
33,
33,
34,
35,
36,
37,
39,
41,
42
},
aid2 {
22,
62,
29,
34,
35,
37,
39,
36,
38,
38,
41,
42,
43,
43
}
}
}
}
}
},
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 { 107, 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 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 1
},
{
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 10
},
{
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 '00000371F07F3C004400000000000000000000000000000000003C60
80000580000000014000001E02004800000F1EE1982632C6830004808802255250228208002127
000888014EEE880F2736C5B39F87302A67E611DAE807DDD1F30E00004120000A40000000824000
148000000000000000'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 "(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpr
opyl)-3-[2-[4-[2-[methyl(sulfino)amino]-2-oxo-ethyl]-1-piperidyl]-2-oxo-ethyl]
-2-oxo-5H-4,1-benzoxazepine"
},
{
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 "(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpr
opyl)-3-[2-[4-[2-[methyl(sulfino)amino]-2-oxoethyl]-1-piperidinyl]-2-oxoethyl]
-2-oxo-5H-4,1-benzoxazepine"
},
{
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 "(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(
2,2-dimethylpropyl)-3-[2-[4-[2-[methyl(sulfino)amino]-2-oxoethyl]piperidin-1-y
l]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepine"
},
{
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 "(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpr
opyl)-3-[2-[4-[2-[methyl(sulfino)amino]-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]
-2-oxo-5H-4,1-benzoxazepine"
},
{
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 "(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethy
lpropyl)-3-[2-[4-[2-[methyl(sulfino)amino]-2-oxidanylidene-ethyl]piperidin-1-y
l]-2-oxidanylidene-ethyl]-2-oxidanylidene-5H-4,1-benzoxazepine"
},
{
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 "(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-3-[2-keto-
2-[4-[2-keto-2-[methyl(sulfino)amino]ethyl]piperidino]ethyl]-1-neopentyl-5H-4,
1-benzoxazepine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H42ClN3O8S/c1-32(2,3)19-36-24-11-10-21(33)17-2
3(24)29(22-8-7-9-25(42-5)30(22)43-6)44-26(31(36)39)18-28(38)35-14-12-20(13-15-
35)16-27(37)34(4)45(40)41/h7-11,17,20,26,29H,12-16,18-19H2,1-6H3,(H,40,41)/t26
-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFPGYIXMEVUPIP-GGXMVOPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "663.2381142"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H42ClN3O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "664.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=
O)N(C)S(=O)O)C4=C(C(=CC=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC
(CC3)CC(=O)N(C)S(=O)O)C4=C(C(=CC=C4)OC)OC"
},
{
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 { 145, 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 "663.2381142"
}
},
count {
heavy-atom 45,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}