PC-Compounds ::= {
{
id {
id cid 660368
},
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
},
element {
o,
o,
n,
n,
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,
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,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
15,
17,
17,
18,
18,
19,
19,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30
},
aid2 {
16,
20,
8,
9,
12,
14,
16,
19,
8,
14,
12,
44,
20,
28,
45,
10,
11,
31,
32,
15,
16,
17,
33,
34,
13,
15,
20,
18,
35,
24,
25,
21,
23,
22,
36,
22,
37,
38,
39,
40,
41,
26,
42,
27,
43,
29,
48,
29,
49,
30,
46,
47,
50,
51,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2868, 10, -3 },
{ 28718, 10, -4 },
{ 5532, 10, -3 },
{ 46497, 10, -4 },
{ 5532, 10, -3 },
{ 37895, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 63981, 10, -4 },
{ 3801, 10, -3 },
{ 8158, 10, -3 },
{ 8158, 10, -3 },
{ 2868, 10, -3 },
{ 90641, 10, -4 },
{ 90641, 10, -4 },
{ 81465, 10, -4 },
{ 46728, 10, -4 },
{ 29409, 10, -4 },
{ 46844, 10, -4 },
{ 29524, 10, -4 },
{ 20077, 10, -4 },
{ 38242, 10, -4 },
{ 20116, 10, -4 },
{ 48684, 10, -4 },
{ 5259, 10, -3 },
{ 35707, 10, -4 },
{ 31802, 10, -4 },
{ 46453, 10, -4 },
{ 81509, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 75265, 10, -4 },
{ 81393, 10, -4 },
{ 87664, 10, -4 },
{ 52061, 10, -4 },
{ 24004, 10, -4 },
{ 23298, 10, -4 },
{ 34099, 10, -4 },
{ 13976, 10, -4 },
{ 17934, 10, -4 },
{ 52248, 10, -4 },
{ 24191, 10, -4 },
{ 38313, 10, -4 },
{ 26316, 10, -4 },
{ 2014, 10, -3 },
{ 13916, 10, -4 }
},
y {
{ 30084, 10, -4 },
{ 15359, 10, -4 },
{ -262, 10, -4 },
{ 15084, 10, -4 },
{ 85, 10, -4 },
{ -157, 10, -4 },
{ 30326, 10, -4 },
{ 5085, 10, -4 },
{ -10261, 10, -4 },
{ 15084, 10, -4 },
{ -15361, 10, -4 },
{ 4876, 10, -4 },
{ 15293, 10, -4 },
{ 5085, 10, -4 },
{ 20431, 10, -4 },
{ 20084, 10, -4 },
{ -25361, 10, -4 },
{ -262, 10, -4 },
{ 20431, 10, -4 },
{ 20326, 10, -4 },
{ 4876, 10, -4 },
{ 15293, 10, -4 },
{ -10261, 10, -4 },
{ -3026, 10, -3 },
{ -3046, 10, -3 },
{ -40259, 10, -4 },
{ -4046, 10, -3 },
{ 35359, 10, -4 },
{ -45359, 10, -4 },
{ 45359, 10, -4 },
{ -16063, 10, -4 },
{ -9114, 10, -4 },
{ -956, 10, -3 },
{ -16508, 10, -4 },
{ 26631, 10, -4 },
{ 26631, 10, -4 },
{ 1756, 10, -4 },
{ 18413, 10, -4 },
{ -1019, 10, -3 },
{ -16461, 10, -4 },
{ -10333, 10, -4 },
{ -27098, 10, -4 },
{ -27423, 10, -4 },
{ 2922, 10, -4 },
{ 33405, 10, -4 },
{ 36459, 10, -4 },
{ 29541, 10, -4 },
{ -43297, 10, -4 },
{ -43622, 10, -4 },
{ -51559, 10, -4 },
{ 45335, 10, -4 },
{ 51559, 10, -4 },
{ 45383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
4,
5,
5,
8,
10,
10,
12,
13,
14,
17,
17,
18,
19,
21,
24,
25,
26,
27
},
aid2 {
8,
12,
14,
16,
19,
8,
14,
10,
15,
16,
13,
15,
18,
24,
25,
21,
22,
22,
26,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 931, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000000000000003040
81000000000000810000001E00100000000C00C19804330083C00000A80223767400820001A002
000988812800D888202A80D9118420002096028889C71080800E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-tr
iazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-tr
iazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1
,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-tr
iazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6-azanylidene-N-ethyl-11-methyl-2-oxidanylidene-7-(2-pheny
lethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-ca
rboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-ethyl-6-imino-2-keto-11-methyl-7-phenethyl-1,7,9-triazat
ricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H23N5O2/c1-3-25-22(29)17-14-18-21(26-20-15(2)8
-7-12-28(20)23(18)30)27(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,1
3H2,1-2H3,(H,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UHMGUMDYSUGSAD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.18517499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCC4=CC=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 889, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.18517499"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}