PC-Compounds ::= {
{
id {
id cid 71197476
},
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
},
element {
cl,
p,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
23,
23,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
37,
37,
38,
39,
39,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
36,
4,
9,
10,
19,
25,
18,
22,
24,
35,
41,
38,
42,
75,
16,
17,
22,
23,
24,
26,
14,
15,
18,
43,
16,
44,
45,
17,
46,
47,
48,
49,
50,
51,
52,
53,
21,
24,
54,
23,
28,
29,
30,
22,
55,
56,
57,
58,
27,
31,
59,
27,
32,
33,
60,
61,
62,
63,
64,
65,
66,
67,
68,
35,
37,
34,
69,
36,
70,
36,
71,
38,
39,
72,
40,
40,
73,
74,
76,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 24,
bottom 21,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 31,
below 59,
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
},
conformers {
{
x {
{ 149747, 10, -4 },
{ 312, 10, -2 },
{ 105539, 10, -4 },
{ 412, 10, -2 },
{ 912, 10, -2 },
{ 99304, 10, -4 },
{ 1344, 10, -2 },
{ 13885, 10, -3 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 762, 10, -2 },
{ 115288, 10, -4 },
{ 562, 10, -2 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 462, 10, -2 },
{ 1012, 10, -2 },
{ 114566, 10, -4 },
{ 912, 10, -2 },
{ 862, 10, -2 },
{ 117513, 10, -4 },
{ 105539, 10, -4 },
{ 115288, 10, -4 },
{ 123106, 10, -4 },
{ 123106, 10, -4 },
{ 111618, 10, -4 },
{ 124122, 10, -4 },
{ 10501, 10, -3 },
{ 117513, 10, -4 },
{ 132046, 10, -4 },
{ 132046, 10, -4 },
{ 141107, 10, -4 },
{ 127069, 10, -4 },
{ 141107, 10, -4 },
{ 110183, 10, -4 },
{ 129294, 10, -4 },
{ 112408, 10, -4 },
{ 121964, 10, -4 },
{ 143955, 10, -4 },
{ 141075, 10, -4 },
{ 531, 10, -2 },
{ 62277, 10, -4 },
{ 55374, 10, -4 },
{ 55374, 10, -4 },
{ 62277, 10, -4 },
{ 77026, 10, -4 },
{ 70123, 10, -4 },
{ 70123, 10, -4 },
{ 77026, 10, -4 },
{ 40374, 10, -4 },
{ 47277, 10, -4 },
{ 97901, 10, -4 },
{ 85374, 10, -4 },
{ 92277, 10, -4 },
{ 122456, 10, -4 },
{ 111318, 10, -4 },
{ 109278, 10, -4 },
{ 105694, 10, -4 },
{ 109791, 10, -4 },
{ 117543, 10, -4 },
{ 122295, 10, -4 },
{ 130047, 10, -4 },
{ 125949, 10, -4 },
{ 106838, 10, -4 },
{ 99086, 10, -4 },
{ 103183, 10, -4 },
{ 131974, 10, -4 },
{ 131974, 10, -4 },
{ 146464, 10, -4 },
{ 104258, 10, -4 },
{ 107863, 10, -4 },
{ 123343, 10, -4 },
{ 2, 10, 0 },
{ 145783, 10, -4 },
{ 14988, 10, -3 },
{ 142128, 10, -4 },
{ 14712, 10, -3 },
{ 142455, 10, -4 },
{ 135031, 10, -4 }
},
y {
{ 71, 10, -2 },
{ 14179, 10, -4 },
{ 5869, 10, -4 },
{ 14179, 10, -4 },
{ 14179, 10, -4 },
{ -19969, 10, -4 },
{ 13989, 10, -4 },
{ 33487, 10, -4 },
{ 2284, 10, -3 },
{ 5519, 10, -4 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 5519, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -3141, 10, -4 },
{ -33681, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -24125, 10, -4 },
{ -12151, 10, -4 },
{ 8094, 10, -4 },
{ -8141, 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 },
{ 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 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 2284, 10, -3 },
{ 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 {
19,
25,
26,
26,
27,
31,
31,
32,
33,
34,
35,
37,
38,
39
},
aid2 {
21,
59,
27,
32,
33,
35,
37,
34,
36,
36,
38,
39,
40,
40
}
}
}
}
}
},
charge 1,
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 { 943, 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 8
},
{
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 '00000371F07B3C020400000000000000000000000000000000003C60
80000580000000014000001E02000820000F1EE1982632C6830005108842255250828208002127
000888014EEE880F2736C5B39F87302A67E611DAE807F5D0F30E00004120000A40000000824000
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 "[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim
ethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]methoxy-hydrox
y-oxo-phosphonium"
},
{
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-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim
ethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]methoxy
-hydroxy-oxophosphonium"
},
{
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-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphen
yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperi
din-4-yl]methoxy-hydroxy-oxophosphanium"
},
{
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-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim
ethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydr
oxy-oxophosphanium"
},
{
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-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-
dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-
yl]methoxy-oxidanyl-oxidanylidene-phosphanium"
},
{
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-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-n
eopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]methoxy-hydroxy-keto-pho
sphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H38ClN2O8P/c1-30(2,3)18-33-23-10-9-20(31)15-22
(23)27(21-7-6-8-24(38-4)28(21)39-5)41-25(29(33)35)16-26(34)32-13-11-19(12-14-3
2)17-40-42(36)37/h6-10,15,19,25,27H,11-14,16-18H2,1-5H3/p+1/t25-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZXAOYHBPBWXFRI-XNMGPUDCSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "621.2132559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39ClN2O8P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.1"
},
{
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)CO[P
+](=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)CO[P+](=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 { 115, 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 "621.2132559"
}
},
count {
heavy-atom 42,
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
}
}
}