PC-Compounds ::= {
{
id {
id cid 5311023
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
33,
33,
34,
34
},
aid2 {
13,
14,
35,
66,
9,
13,
42,
14,
18,
45,
17,
32,
32,
62,
63,
32,
64,
65,
10,
14,
36,
12,
37,
38,
13,
15,
16,
39,
17,
40,
41,
19,
21,
20,
22,
43,
44,
23,
46,
47,
24,
48,
25,
49,
26,
50,
27,
51,
30,
31,
28,
52,
29,
53,
28,
54,
29,
55,
56,
57,
33,
58,
34,
59,
35,
60,
35,
61
},
order {
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 14,
bottom 10,
below 36,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 6001, 10, -3 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 40611, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 57932, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 71962, 10, -4 },
{ 23291, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 75252, 10, -4 },
{ 94651, 10, -4 },
{ 89282, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 1905, 10, -3 },
{ 905, 10, -3 },
{ -5095, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ -2095, 10, -3 },
{ -595, 10, -3 },
{ 905, 10, -3 },
{ 405, 10, -3 },
{ 3405, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ 4905, 10, -3 },
{ 3405, 10, -3 },
{ 3405, 10, -3 },
{ 4905, 10, -3 },
{ -2095, 10, -3 },
{ 5405, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ 5405, 10, -3 },
{ 4905, 10, -3 },
{ 4905, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -1095, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ -4095, 10, -3 },
{ 1215, 10, -3 },
{ -699, 10, -4 },
{ -699, 10, -4 },
{ 3095, 10, -3 },
{ 138, 10, -2 },
{ 138, 10, -2 },
{ 2215, 10, -3 },
{ 2973, 10, -4 },
{ 9876, 10, -4 },
{ -905, 10, -3 },
{ -5124, 10, -4 },
{ -12027, 10, -4 },
{ 5215, 10, -3 },
{ 2785, 10, -3 },
{ 2785, 10, -3 },
{ 5215, 10, -3 },
{ 6025, 10, -3 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 6025, 10, -3 },
{ 5215, 10, -3 },
{ 5215, 10, -3 },
{ -2285, 10, -3 },
{ -2285, 10, -3 },
{ -3905, 10, -3 },
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -905, 10, -3 },
{ 25, 10, -3 },
{ -5405, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
15,
15,
16,
16,
19,
20,
21,
22,
23,
23,
24,
25,
26,
27,
30,
31,
33,
34
},
aid2 {
4,
19,
21,
20,
22,
24,
25,
26,
27,
30,
31,
28,
29,
28,
29,
33,
34,
35,
35
}
}
}
}
}
},
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 { 658, 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 5
},
{
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 11
},
{
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 '00000371E07BB0000000000000000000000000000000000000003060
C0000000000000015000001E00100800000D2CC19804310682C00200A802215234008200012020
000888818E0C8808663282953394700864D61188980798D9C28EA0000000000000004000000000
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 "(2R)-2-[(2,2-diphenylacetyl)amino]-5-guanidino-N-[(4-hydro
xyphenyl)methyl]pentanamide"
},
{
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 "(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methy
l]-2-[(1-oxo-2,2-diphenylethyl)amino]pentanamide"
},
{
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 "(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylac
etyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide"
},
{
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 "(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)am
ino]-N-[(4-hydroxyphenyl)methyl]pentanamide"
},
{
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 "(2R)-5-[bis(azanyl)methylideneamino]-2-(2,2-diphenylethano
ylamino)-N-[(4-hydroxyphenyl)methyl]pentanamide"
},
{
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 "(2R)-2-[(2,2-diphenylacetyl)amino]-5-guanidino-N-(4-hydrox
ybenzyl)valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19
-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,
13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KUWBXRGRMQZCSS-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "473.24268987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H31N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "473.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC
=C(C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC
3=CC=C(C=C3)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 143, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "473.24268987"
}
},
count {
heavy-atom 35,
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 16
}
}
}