PC-Compounds ::= {
{
id {
id cid 51741196
},
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
},
element {
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
10,
17,
29,
13,
25,
33,
7,
9,
13,
10,
14,
38,
8,
10,
34,
11,
12,
17,
35,
36,
15,
20,
19,
37,
21,
16,
39,
40,
18,
41,
22,
42,
43,
24,
19,
23,
44,
45,
46,
47,
25,
26,
27,
48,
49,
51,
52,
53,
28,
50,
30,
31,
54,
55,
56,
57,
29,
58,
59,
32,
60,
32,
61,
62,
63,
64,
65
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 10,
below 34,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 5865, 10, -3 },
{ 63301, 10, -4 },
{ 76157, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 61069, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 73149, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 71044, 10, -4 },
{ 79577, 10, -4 },
{ 7657, 10, -3 },
{ 2, 10, 0 },
{ 74791, 10, -4 },
{ 6713, 10, -3 },
{ 89425, 10, -4 },
{ 86418, 10, -4 },
{ 92846, 10, -4 },
{ 82585, 10, -4 },
{ 45981, 10, -4 },
{ 51234, 10, -4 },
{ 48702, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31951, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 7433, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 72584, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 80806, 10, -4 },
{ 67563, 10, -4 },
{ 93411, 10, -4 },
{ 88538, 10, -4 },
{ 98951, 10, -4 },
{ 77835, 10, -4 },
{ 8657, 10, -3 },
{ 87334, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 29863, 10, -4 },
{ -125, 10, -2 },
{ -17821, 10, -4 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ 2016, 10, -3 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -764, 10, -4 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 19463, 10, -4 },
{ -8424, 10, -4 },
{ 8633, 10, -4 },
{ 425, 10, -2 },
{ 28735, 10, -4 },
{ 35163, 10, -4 },
{ -6687, 10, -4 },
{ 1037, 10, -3 },
{ 2709, 10, -4 },
{ -25481, 10, -4 },
{ 37, 10, -2 },
{ 1768, 10, -3 },
{ 10722, 10, -4 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -306, 10, -2 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ -306, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 14205, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 13383, 10, -4 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 30235, 10, -4 },
{ 41348, 10, -4 },
{ -11437, 10, -4 },
{ 16196, 10, -4 },
{ 3786, 10, -4 },
{ -29467, 10, -4 },
{ -30231, 10, -4 },
{ -21496, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
8,
8,
11,
12,
15,
17,
18,
21,
21,
24,
25,
26,
28,
30,
31
},
aid2 {
17,
29,
5,
11,
12,
15,
19,
18,
24,
19,
25,
26,
28,
30,
31,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 627, 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 4
},
{
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 '00000371F07B38000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C2CE19806320683C004408802A95290008208002420
000888818E0CC80E663684B53B973968E6F61198A98798D9E28EC0000200001800008000040000
300000000000000000'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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]
-N-(2-furylmethyl)-2-methoxy-benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-
N-(2-furanylmethyl)-2-methoxybenzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl
)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-
N-(furan-2-ylmethyl)-2-methoxybenzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylid
ene-ethyl]-N-(furan-2-ylmethyl)-2-methoxy-benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl
]-N-(2-furfuryl)-2-methoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H32N2O4/c1-5-6-15-28-26(30)25(22-14-13-19(2)17
-20(22)3)29(18-21-10-9-16-33-21)27(31)23-11-7-8-12-24(23)32-4/h7-14,16-17,25H,
5-6,15,18H2,1-4H3,(H,28,30)/t25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QDVARIBYKMPUHF-VWLOTQADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "448.23620751"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=CC=C
3OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)[C@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=
CC=C3OC"
},
{
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 { 718, 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 "448.23620751"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}