PC-Compounds ::= {
{
id {
id cid 70679348
},
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
},
element {
cl,
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,
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,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
31,
32,
32,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
30,
11,
17,
20,
31,
37,
33,
67,
33,
34,
38,
10,
14,
16,
20,
23,
24,
11,
12,
39,
15,
40,
13,
41,
42,
14,
43,
44,
45,
46,
20,
47,
48,
18,
25,
18,
26,
49,
27,
21,
22,
28,
50,
23,
51,
52,
24,
53,
54,
55,
56,
57,
58,
29,
59,
31,
32,
30,
62,
33,
60,
61,
30,
63,
34,
35,
64,
36,
36,
65,
66,
68,
69,
70,
71,
72,
73
},
order {
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 15,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 18,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 63374, 10, -4 },
{ 83213, 10, -4 },
{ 64641, 10, -4 },
{ 141708, 10, -4 },
{ 129011, 10, -4 },
{ 55963, 10, -4 },
{ 58374, 10, -4 },
{ 9591, 10, -3 },
{ 67384, 10, -4 },
{ 69609, 10, -4 },
{ 74235, 10, -4 },
{ 69517, 10, -4 },
{ 59734, 10, -4 },
{ 79358, 10, -4 },
{ 49365, 10, -4 },
{ 53374, 10, -4 },
{ 47139, 10, -4 },
{ 115408, 10, -4 },
{ 8616, 10, -3 },
{ 11246, 10, -3 },
{ 108606, 10, -4 },
{ 102711, 10, -4 },
{ 98857, 10, -4 },
{ 41839, 10, -4 },
{ 49036, 10, -4 },
{ 37234, 10, -4 },
{ 125157, 10, -4 },
{ 31862, 10, -4 },
{ 29544, 10, -4 },
{ 54669, 10, -4 },
{ 39063, 10, -4 },
{ 131959, 10, -4 },
{ 5033, 10, -3 },
{ 34725, 10, -4 },
{ 40358, 10, -4 },
{ 70274, 10, -4 },
{ 51624, 10, -4 },
{ 73363, 10, -4 },
{ 71657, 10, -4 },
{ 79353, 10, -4 },
{ 78254, 10, -4 },
{ 6778, 10, -3 },
{ 75253, 10, -4 },
{ 53537, 10, -4 },
{ 5928, 10, -3 },
{ 84567, 10, -4 },
{ 7695, 10, -3 },
{ 57897, 10, -4 },
{ 119625, 10, -4 },
{ 11277, 10, -3 },
{ 118612, 10, -4 },
{ 113814, 10, -4 },
{ 106198, 10, -4 },
{ 97503, 10, -4 },
{ 10512, 10, -3 },
{ 98548, 10, -4 },
{ 92705, 10, -4 },
{ 43288, 10, -4 },
{ 130365, 10, -4 },
{ 122749, 10, -4 },
{ 35925, 10, -4 },
{ 27334, 10, -4 },
{ 35571, 10, -4 },
{ 28542, 10, -4 },
{ 37668, 10, -4 },
{ 145925, 10, -4 },
{ 75397, 10, -4 },
{ 73766, 10, -4 },
{ 65151, 10, -4 },
{ 5721, 10, -3 },
{ 48934, 10, -4 },
{ 46038, 10, -4 }
},
y {
{ -13653, 10, -4 },
{ -5017, 10, -4 },
{ -27496, 10, -4 },
{ 11508, 10, -4 },
{ -14145, 10, -4 },
{ -25926, 10, -4 },
{ 29527, 10, -4 },
{ -26923, 10, -4 },
{ -15715, 10, -4 },
{ -22584, 10, -4 },
{ -12835, 10, -4 },
{ -29787, 10, -4 },
{ -38537, 10, -4 },
{ -3677, 10, -3 },
{ -1061, 10, -3 },
{ -22584, 10, -4 },
{ -5017, 10, -4 },
{ -12835, 10, -4 },
{ -11265, 10, -4 },
{ -1794, 10, -3 },
{ -2082, 10, -3 },
{ -3934, 10, -4 },
{ -23046, 10, -4 },
{ -6159, 10, -4 },
{ -29786, 10, -4 },
{ 3993, 10, -4 },
{ -9612, 10, -4 },
{ -904, 10, -3 },
{ -26793, 10, -4 },
{ -16638, 10, -4 },
{ 12255, 10, -4 },
{ 474, 10, -3 },
{ -1637, 10, -3 },
{ 21265, 10, -4 },
{ 1375, 10, -3 },
{ 22012, 10, -4 },
{ 1977, 10, -3 },
{ 38537, 10, -4 },
{ -20943, 10, -4 },
{ -6983, 10, -4 },
{ -33287, 10, -4 },
{ -25066, 10, -4 },
{ -44489, 10, -4 },
{ -4089, 10, -3 },
{ -36968, 10, -4 },
{ -42954, 10, -4 },
{ -7246, 10, -4 },
{ -4897, 10, -4 },
{ 218, 10, -3 },
{ -1581, 10, -3 },
{ -27013, 10, -4 },
{ -21591, 10, -4 },
{ -57, 10, -3 },
{ 1779, 10, -4 },
{ -2641, 10, -3 },
{ -28759, 10, -4 },
{ 33, 10, -4 },
{ -5389, 10, -4 },
{ -35814, 10, -4 },
{ -5676, 10, -4 },
{ -3326, 10, -4 },
{ -3552, 10, -4 },
{ -31027, 10, -4 },
{ -382, 10, -4 },
{ 14213, 10, -4 },
{ 27598, 10, -4 },
{ -1869, 10, -3 },
{ 16278, 10, -4 },
{ 24893, 10, -4 },
{ 23263, 10, -4 },
{ 41227, 10, -4 },
{ 44123, 10, -4 },
{ 35847, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
16,
16,
17,
18,
25,
26,
26,
27,
29,
31,
32,
34,
35
},
aid2 {
12,
15,
18,
25,
49,
27,
29,
31,
32,
30,
30,
34,
35,
36,
36
}
}
}
}
}
},
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 { 823, 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 7
},
{
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 '00000371F07B38000400000000000000000000000001600000003C60
80000580000000B14000001E02000800000D3EE1982632CE83000600880225D258008208002127
000888010EEE880F2736C5B39B87702A67E611DAE807DCD9F38E00004120000A40000000824000
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 "2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a
,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic
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 "2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a
,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-1-oxoethyl]-4-piperidinyl]
acetic 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 "2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyph
enyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl
]piperidin-4-yl]acetic 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 "2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a
,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]aceti
c 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 "2-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-1,2,3
,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]
ethanoic 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 "2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a
,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic
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/C29H35ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-1
6-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27
(34)35/h3,5,7-9,16,18,23,25,28H,4,6,10-15,17H2,1-2H3,(H,34,35)/t23?,25-,28-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHUJVEDCTRWBMH-FLYGPZDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "542.2183645"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H35ClN2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N4CCCC4C(O2)CC(=O)N5CC
C(CC5)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1OC)[C@@H]2C3=C(C=CC(=C3)Cl)N4CCCC4[C@H](O2)C
C(=O)N5CCC(CC5)CC(=O)O"
},
{
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 { 885, 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 "542.2183645"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}