PC-Compounds ::= {
{
id {
id cid 5496659
},
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
},
element {
o,
o,
o,
o,
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,
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
},
charge {
{
aid 4,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33
},
aid2 {
14,
26,
14,
16,
8,
10,
16,
41,
25,
55,
56,
25,
57,
32,
33,
10,
11,
14,
34,
12,
35,
13,
36,
37,
38,
39,
40,
15,
17,
18,
42,
19,
20,
43,
21,
25,
22,
23,
21,
44,
45,
27,
46,
28,
47,
27,
28,
29,
48,
49,
50,
51,
52,
30,
31,
32,
53,
33,
54,
58,
59
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 9,
bottom 12,
below 35,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 44, 10, -2 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ -706, 10, -2 },
{ 44, 10, -2 },
{ 644, 10, -2 },
{ 644, 10, -2 },
{ -606, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 144, 10, -2 },
{ 444, 10, -2 },
{ -6, 10, -2 },
{ 294, 10, -2 },
{ 494, 10, -2 },
{ -106, 10, -2 },
{ 344, 10, -2 },
{ 444, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -306, 10, -2 },
{ 594, 10, -2 },
{ -6, 10, -2 },
{ -256, 10, -2 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -556, 10, -2 },
{ -556, 10, -2 },
{ 225, 10, -2 },
{ 113, 10, -2 },
{ 35226, 10, -4 },
{ 28323, 10, -4 },
{ 24769, 10, -4 },
{ 225, 10, -2 },
{ 14031, 10, -4 },
{ 13, 10, -2 },
{ 475, 10, -2 },
{ 232, 10, -2 },
{ 313, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -5969, 10, -4 },
{ -37, 10, -2 },
{ 4769, 10, -4 },
{ -287, 10, -2 },
{ -287, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 706, 10, -2 },
{ 613, 10, -2 },
{ 706, 10, -2 },
{ -587, 10, -2 },
{ -587, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
13,
13,
15,
17,
18,
19,
19,
20,
22,
23,
24,
24,
29,
29,
30,
31
},
aid2 {
32,
33,
11,
5,
15,
17,
18,
20,
21,
22,
23,
21,
27,
28,
27,
28,
30,
31,
32,
33
}
}
}
}
}
},
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 { 671, 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 5
},
{
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 3
},
{
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 9
},
{
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 '00000371E07BB8000000000000000000000000000000000000003C60
8000000000000001D000001E00140000000D28C19A063F8892D81400A80233F77C00828020B502
2028D8A13864DA0820FAC09591842108669600C8C98798C8E08EC0000200000000008000040000
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 "methyl
(2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)be
nzoyl]amino]butanoate"
},
{
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,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[[4-(1-oxido-
4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester"
},
{
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 "methyl
(2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin
-1-ium-4-yl)benzoyl]amino]butanoate"
},
{
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 "methyl
(2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)be
nzoyl]amino]butanoate"
},
{
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 "methyl
(2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-4-
yl)phenyl]carbonylamino]butanoate"
},
{
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,3R)-2-(3-amidinobenzyl)-3-[[4-(1-oxidopyridin-1-ium-4-
yl)benzoyl]amino]butyric acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-
17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H
2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PFGVNLZDWRZPJW-OPAMFIHVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "446.19540532"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H26N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "446.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC
=[N+](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 "C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C
=C2)C3=CC=[N+](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 { 131, 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 "446.19540532"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}