PC-Compounds ::= {
{
id {
id cid 66761413
},
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
},
element {
cl,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
23,
23,
24,
24,
25,
25,
25,
27,
27,
28,
28,
29,
29
},
aid2 {
30,
21,
26,
7,
8,
11,
15,
21,
49,
19,
23,
26,
15,
16,
31,
9,
32,
33,
10,
34,
35,
12,
36,
37,
14,
17,
13,
38,
39,
14,
40,
41,
18,
42,
43,
44,
45,
46,
20,
47,
22,
48,
21,
50,
51,
22,
52,
53,
24,
27,
25,
28,
26,
54,
55,
29,
56,
30,
57,
30,
58
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 15,
bottom 16,
below 31,
parity any,
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
},
conformers {
{
x {
{ 131503, 10, -4 },
{ 82887, 10, -4 },
{ 95123, 10, -4 },
{ 46838, 10, -4 },
{ 7064, 10, -3 },
{ 97029, 10, -4 },
{ 53909, 10, -4 },
{ 50665, 10, -4 },
{ 46838, 10, -4 },
{ 37599, 10, -4 },
{ 37599, 10, -4 },
{ 28361, 10, -4 },
{ 24534, 10, -4 },
{ 28361, 10, -4 },
{ 63568, 10, -4 },
{ 51321, 10, -4 },
{ 39118, 10, -4 },
{ 2, 10, 0 },
{ 8737, 10, -3 },
{ 30903, 10, -4 },
{ 80299, 10, -4 },
{ 2128, 10, -3 },
{ 104749, 10, -4 },
{ 113126, 10, -4 },
{ 110512, 10, -4 },
{ 100584, 10, -4 },
{ 10529, 10, -3 },
{ 122044, 10, -4 },
{ 114208, 10, -4 },
{ 122585, 10, -4 },
{ 4792, 10, -3 },
{ 55584, 10, -4 },
{ 55584, 10, -4 },
{ 52985, 10, -4 },
{ 47647, 10, -4 },
{ 41374, 10, -4 },
{ 33825, 10, -4 },
{ 27551, 10, -4 },
{ 22214, 10, -4 },
{ 19615, 10, -4 },
{ 19615, 10, -4 },
{ 68647, 10, -4 },
{ 60948, 10, -4 },
{ 45332, 10, -4 },
{ 49716, 10, -4 },
{ 5731, 10, -3 },
{ 44873, 10, -4 },
{ 143, 10, -2 },
{ 69035, 10, -4 },
{ 82291, 10, -4 },
{ 8999, 10, -3 },
{ 31736, 10, -4 },
{ 16347, 10, -4 },
{ 116632, 10, -4 },
{ 110168, 10, -4 },
{ 100096, 10, -4 },
{ 127238, 10, -4 },
{ 114543, 10, -4 }
},
y {
{ -27326, 10, -4 },
{ 6652, 10, -4 },
{ 10171, 10, -4 },
{ 5958, 10, -4 },
{ -5596, 10, -4 },
{ -749, 10, -3 },
{ -1113, 10, -4 },
{ 15197, 10, -4 },
{ 24436, 10, -4 },
{ 28263, 10, -4 },
{ 2132, 10, -4 },
{ 24436, 10, -4 },
{ 15197, 10, -4 },
{ 5958, 10, -4 },
{ 1475, 10, -4 },
{ -10772, 10, -4 },
{ -8174, 10, -4 },
{ -255, 10, -4 },
{ -10078, 10, -4 },
{ -14578, 10, -4 },
{ -3007, 10, -4 },
{ -10592, 10, -4 },
{ -13753, 10, -4 },
{ -8292, 10, -4 },
{ 1299, 10, -4 },
{ 1793, 10, -4 },
{ -23738, 10, -4 },
{ -12816, 10, -4 },
{ -28263, 10, -4 },
{ -22802, 10, -4 },
{ -2717, 10, -4 },
{ 11423, 10, -4 },
{ 18972, 10, -4 },
{ 25245, 10, -4 },
{ 30583, 10, -4 },
{ 33182, 10, -4 },
{ 33182, 10, -4 },
{ 30583, 10, -4 },
{ 25245, 10, -4 },
{ 18972, 10, -4 },
{ 11423, 10, -4 },
{ 5032, 10, -4 },
{ 7095, 10, -4 },
{ -9167, 10, -4 },
{ -16761, 10, -4 },
{ -12377, 10, -4 },
{ -1048, 10, -3 },
{ 2184, 10, -4 },
{ -11584, 10, -4 },
{ -13635, 10, -4 },
{ -15698, 10, -4 },
{ -20722, 10, -4 },
{ -14347, 10, -4 },
{ 2292, 10, -4 },
{ 7489, 10, -4 },
{ -27124, 10, -4 },
{ -9431, 10, -4 },
{ -34454, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
11,
14,
17,
18,
20,
23,
23,
24,
27,
28,
29
},
aid2 {
16,
14,
17,
18,
20,
22,
22,
24,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 615, 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 3
},
{
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 5
},
{
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 '00000371E07B30000400000000000000000000000001600000003060
00000000160058014000001E02100000000C2AC1982432C083C000008802255250008200002107
00088881886688086032C197B1942008609600C8C8071C88C08E00004020000200000000804000
040000000000000000'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-(5-chloro-2-oxo-indolin-1-yl)-N-[2-(3,4,5,6-tetrahydro-2
H-1-benzazocin-1-yl)propyl]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 "2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(3,4,5,6-tetrahydro-
2H-1-benzazocin-1-yl)propyl]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 "2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(3,4,5
,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]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 "2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[2-(3,4,5,6-tetrahydro-
2H-1-benzazocin-1-yl)propyl]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 "2-(5-chloranyl-2-oxidanylidene-3H-indol-1-yl)-N-[2-(3,4,5,
6-tetrahydro-2H-1-benzazocin-1-yl)propyl]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 "2-(5-chloro-2-keto-indolin-1-yl)-N-[2-(3,4,5,6-tetrahydro-
2H-1-benzazocin-1-yl)propyl]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/C24H28ClN3O2/c1-17(27-12-6-2-3-7-18-8-4-5-9-21(18
)27)15-26-23(29)16-28-22-11-10-20(25)13-19(22)14-24(28)30/h4-5,8-11,13,17H,2-3
,6-7,12,14-16H2,1H3,(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FJBYKKCZDPOKHR-UHFFFAOYSA-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 "425.1870048"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CNC(=O)CN1C(=O)CC2=C1C=CC(=C2)Cl)N3CCCCCC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CNC(=O)CN1C(=O)CC2=C1C=CC(=C2)Cl)N3CCCCCC4=CC=CC=C43"
},
{
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 { 526, 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 "425.1870048"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}