PC-Compounds ::= {
{
id {
id cid 70029605
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
34,
35,
35,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
33,
17,
22,
20,
21,
28,
69,
28,
34,
39,
36,
40,
14,
15,
20,
18,
21,
23,
12,
13,
28,
41,
14,
42,
43,
15,
44,
45,
46,
47,
48,
49,
18,
25,
26,
27,
19,
21,
50,
51,
52,
20,
53,
54,
24,
29,
55,
24,
30,
31,
56,
57,
58,
59,
60,
61,
62,
63,
64,
34,
35,
32,
65,
33,
66,
33,
67,
36,
37,
68,
38,
38,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
double,
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,
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 17,
above 2,
top 19,
bottom 21,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 29,
bottom 24,
below 55,
parity counterclockwise,
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
},
conformers {
{
x {
{ 134747, 10, -4 },
{ 90539, 10, -4 },
{ 762, 10, -2 },
{ 84304, 10, -4 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 1194, 10, -2 },
{ 12385, 10, -3 },
{ 612, 10, -2 },
{ 100288, 10, -4 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 99566, 10, -4 },
{ 862, 10, -2 },
{ 102513, 10, -4 },
{ 762, 10, -2 },
{ 712, 10, -2 },
{ 90539, 10, -4 },
{ 100288, 10, -4 },
{ 108106, 10, -4 },
{ 108106, 10, -4 },
{ 96618, 10, -4 },
{ 109122, 10, -4 },
{ 9001, 10, -3 },
{ 312, 10, -2 },
{ 102513, 10, -4 },
{ 117046, 10, -4 },
{ 117046, 10, -4 },
{ 126107, 10, -4 },
{ 126107, 10, -4 },
{ 112069, 10, -4 },
{ 95183, 10, -4 },
{ 114294, 10, -4 },
{ 97408, 10, -4 },
{ 106964, 10, -4 },
{ 128955, 10, -4 },
{ 126075, 10, -4 },
{ 381, 10, -2 },
{ 47277, 10, -4 },
{ 40374, 10, -4 },
{ 40374, 10, -4 },
{ 47277, 10, -4 },
{ 62026, 10, -4 },
{ 55123, 10, -4 },
{ 55123, 10, -4 },
{ 62026, 10, -4 },
{ 82901, 10, -4 },
{ 107456, 10, -4 },
{ 96318, 10, -4 },
{ 70374, 10, -4 },
{ 77277, 10, -4 },
{ 94278, 10, -4 },
{ 90694, 10, -4 },
{ 94791, 10, -4 },
{ 102543, 10, -4 },
{ 107295, 10, -4 },
{ 115047, 10, -4 },
{ 110949, 10, -4 },
{ 91838, 10, -4 },
{ 84086, 10, -4 },
{ 88183, 10, -4 },
{ 116974, 10, -4 },
{ 116974, 10, -4 },
{ 131464, 10, -4 },
{ 89258, 10, -4 },
{ 2, 10, 0 },
{ 92863, 10, -4 },
{ 108343, 10, -4 },
{ 130783, 10, -4 },
{ 13488, 10, -3 },
{ 127128, 10, -4 },
{ 13212, 10, -3 },
{ 127455, 10, -4 },
{ 120031, 10, -4 }
},
y {
{ 71, 10, -2 },
{ 5869, 10, -4 },
{ 14179, 10, -4 },
{ -19969, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 13989, 10, -4 },
{ 33487, 10, -4 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 5519, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ -33681, 10, -4 },
{ -3141, 10, -4 },
{ -24125, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -12151, 10, -4 },
{ 8094, 10, -4 },
{ -8141, 10, -4 },
{ 1859, 10, -4 },
{ -43237, 10, -4 },
{ -36628, 10, -4 },
{ -30734, 10, -4 },
{ 5519, 10, -4 },
{ 17843, 10, -4 },
{ -13488, 10, -4 },
{ 7206, 10, -4 },
{ -8349, 10, -4 },
{ 2067, 10, -4 },
{ 20791, 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 },
{ 2109, 10, -4 },
{ -27869, 10, -4 },
{ -23893, 10, -4 },
{ -5262, 10, -4 },
{ -9247, 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 },
{ 14179, 10, -4 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 11012, 10, -4 },
{ 18764, 10, -4 },
{ 22861, 10, -4 },
{ 41857, 10, -4 },
{ 49281, 10, -4 },
{ 44616, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
22,
23,
23,
24,
29,
29,
30,
31,
32,
34,
35,
36,
37
},
aid2 {
19,
55,
24,
30,
31,
34,
35,
32,
33,
33,
36,
37,
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 { 903, 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 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 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 8
},
{
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 '00000371F07B38000400000000000000000000000000000000003C60
80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127
000888014EEE880F2736C5B39F87702A67E611DAE807F5D0F30E00004120000A40000000824000
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-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dime
thylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid"
},
{
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-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dime
thylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinecarboxylic
acid"
},
{
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-[(3S,5R)-7-chloro-5-(2,3-dimethoxypheny
l)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperid
ine-4-carboxylic acid"
},
{
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-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dime
thylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid"
},
{
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-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-4-
carboxylic acid"
},
{
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-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-ne
opentyl-5H-4,1-benzoxazepin-3-yl]acetyl]isonipecotic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-22-10-9-19(31)15-21(
22)26(20-7-6-8-23(38-4)27(20)39-5)40-24(28(33)35)16-25(34)32-13-11-18(12-14-32
)29(36)37/h6-10,15,18,24,26H,11-14,16-17H2,1-5H3,(H,36,37)/t24-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATXATDDRWZKRSO-AHWVRZQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "572.2289292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "573.1"
},
{
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)C(=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)C(=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 { 106, 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 "572.2289292"
}
},
count {
heavy-atom 40,
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
}
}
}