PC-Compounds ::= {
{
id {
id cid 69312802
},
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
},
element {
cl,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19
},
aid2 {
18,
20,
12,
14,
30,
9,
31,
32,
12,
15,
13,
20,
34,
20,
37,
38,
9,
10,
21,
22,
12,
23,
11,
24,
25,
13,
26,
27,
28,
29,
15,
16,
17,
18,
33,
19,
35,
19,
36
},
order {
single,
double,
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,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 8,
bottom 12,
below 23,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 121279, 10, -4 },
{ 55443, 10, -4 },
{ 76279, 10, -4 },
{ 55443, 10, -4 },
{ 106279, 10, -4 },
{ 121279, 10, -4 },
{ 76279, 10, -4 },
{ 71279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 61279, 10, -4 },
{ 101279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 116279, 10, -4 },
{ 77356, 10, -4 },
{ 70453, 10, -4 },
{ 77479, 10, -4 },
{ 85202, 10, -4 },
{ 92105, 10, -4 },
{ 92356, 10, -4 },
{ 85453, 10, -4 },
{ 100202, 10, -4 },
{ 107105, 10, -4 },
{ 57369, 10, -4 },
{ 82479, 10, -4 },
{ 73179, 10, -4 },
{ 3732, 10, -3 },
{ 103179, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 127479, 10, -4 },
{ 118179, 10, -4 }
},
y {
{ -299, 10, -3 },
{ 433, 10, -3 },
{ -4943, 10, -4 },
{ -21651, 10, -4 },
{ -21038, 10, -4 },
{ 1299, 10, -3 },
{ 21651, 10, -4 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ -799, 10, -3 },
{ -1799, 10, -3 },
{ -299, 10, -3 },
{ -2299, 10, -3 },
{ -799, 10, -3 },
{ -1799, 10, -3 },
{ 1299, 10, -3 },
{ 1776, 10, -4 },
{ -221, 10, -3 },
{ -1299, 10, -3 },
{ -10436, 10, -4 },
{ -6451, 10, -4 },
{ 10436, 10, -4 },
{ 6451, 10, -4 },
{ -1776, 10, -4 },
{ 221, 10, -3 },
{ 95, 10, -3 },
{ -21651, 10, -4 },
{ -2702, 10, -3 },
{ 321, 10, -3 },
{ 1836, 10, -3 },
{ -2919, 10, -3 },
{ -2109, 10, -3 },
{ 21651, 10, -4 },
{ 2702, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
9,
14,
14,
15,
16,
17,
18
},
aid2 {
12,
14,
12,
15,
4,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 { 33, 10, 1 }
},
{
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 4
},
{
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 6
},
{
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 '00000371E073A0000400000000000000000000000001600000003000
0000000000005801F000001E0210000000082AC1172431D0B6C99000A8012662740082802DA117
A00999A03876988868A2C19B91942008689602C8C8271000000000004000020000200000800004
000040000000000000'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 "[(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea"
},
{
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 "[(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea"
},
{
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 "[(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-
yl)pentyl]urea"
},
{
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 "[(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea"
},
{
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 "1-[(5S)-5-azanyl-5-(6-chloranyl-1H-benzimidazol-2-yl)penty
l]urea"
},
{
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 "[(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H18ClN5O/c14-8-4-5-10-11(7-8)19-12(18-10)9(15)
3-1-2-6-17-13(16)20/h4-5,7,9H,1-3,6,15H2,(H,18,19)(H3,16,17,20)/t9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PVWGGZBLIVKERZ-VIFPVBQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "295.1199879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H18ClN5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.77"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=C1Cl)NC(=N2)C(CCCCNC(=O)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=C1Cl)NC(=N2)[C@H](CCCCNC(=O)N)N"
},
{
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 { 11, 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 "295.1199879"
}
},
count {
heavy-atom 20,
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
}
}
}