PC-Compounds ::= {
{
id {
id cid 2790
},
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
},
element {
cl,
s,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19
},
aid2 {
20,
9,
15,
10,
14,
27,
11,
14,
13,
15,
15,
36,
37,
8,
9,
21,
22,
10,
23,
24,
25,
26,
11,
28,
13,
16,
17,
29,
30,
31,
18,
32,
19,
33,
20,
34,
20,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 2, 10, 0 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 38381, 10, -4 },
{ 42366, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 59253, 10, -4 },
{ 55268, 10, -4 },
{ 25402, 10, -4 },
{ 39389, 10, -4 },
{ 51027, 10, -4 },
{ 47042, 10, -4 },
{ 13834, 10, -4 },
{ 39118, 10, -4 },
{ 67177, 10, -4 },
{ 39118, 10, -4 },
{ 67177, 10, -4 },
{ 70468, 10, -4 },
{ 75837, 10, -4 }
},
y {
{ -51012, 10, -4 },
{ 8988, 10, -4 },
{ 3492, 10, -3 },
{ 51012, 10, -4 },
{ -6012, 10, -4 },
{ 8988, 10, -4 },
{ 23988, 10, -4 },
{ 33988, 10, -4 },
{ 18988, 10, -4 },
{ 38988, 10, -4 },
{ 48933, 10, -4 },
{ -21012, 10, -4 },
{ -11012, 10, -4 },
{ 42352, 10, -4 },
{ 3988, 10, -4 },
{ -26012, 10, -4 },
{ -26012, 10, -4 },
{ -36012, 10, -4 },
{ -36012, 10, -4 },
{ -41012, 10, -4 },
{ 25064, 10, -4 },
{ 18162, 10, -4 },
{ 32911, 10, -4 },
{ 39814, 10, -4 },
{ 17911, 10, -4 },
{ 24814, 10, -4 },
{ 28856, 10, -4 },
{ 53082, 10, -4 },
{ -5186, 10, -4 },
{ -12089, 10, -4 },
{ 41704, 10, -4 },
{ -22912, 10, -4 },
{ -22912, 10, -4 },
{ -39112, 10, -4 },
{ -39112, 10, -4 },
{ 15188, 10, -4 },
{ 5888, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
10,
12,
12,
16,
17,
18,
19
},
aid2 {
10,
14,
11,
14,
11,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
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 { 306, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 7
},
{
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 '00000371E07380004400000000000000000000000001600000003000
0000000000000001C000001C06100000000C0AC55E24BD9096C99008A0033467640082902DF117
B009D980387688886822E19B1194200068900248C8271080000E04000000000000000800000000
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 "3-[(4-chlorophenyl)methyl]-2-[3-(1H-imidazol-5-yl)propyl]i
sothiourea"
},
{
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'-[(4-chlorophenyl)methyl]carbamimidothioic acid
3-(1H-imidazol-5-yl)propyl 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 "3-(1H-imidazol-5-yl)propyl
N'-[(4-chlorophenyl)methyl]carbamimidothioate"
},
{
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 "3-(1H-imidazol-5-yl)propyl N
'-[(4-chlorophenyl)methyl]carbamimidothioate"
},
{
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 "3-(1H-imidazol-5-yl)propyl N
'-[(4-chlorophenyl)methyl]carbamimidothioate"
},
{
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 "3-(4-chlorobenzyl)-2-[3-(1H-imidazol-5-yl)propyl]isothiour
ea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-
1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UCAIEVHKDLMIFL-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 { 3, 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 "308.0862454"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H17ClN4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "308.8"
},
{
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(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl"
},
{
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(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl"
},
{
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 { 924, 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 "308.0862454"
}
},
count {
heavy-atom 20,
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
}
}
}