PC-Compounds ::= {
{
id {
id cid 46989022
},
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
},
element {
s,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
18,
21,
10,
7,
9,
10,
5,
13,
16,
6,
19,
8,
12,
25,
15,
26,
27,
14,
28,
29,
11,
13,
30,
31,
32,
33,
34,
35,
36,
17,
18,
37,
38,
39,
19,
20,
21,
40,
41,
22,
23,
42,
43,
24,
44,
24,
45,
46
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 12,
below 25,
parity any,
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
},
conformers {
{
x {
{ 99484, 10, -4 },
{ 56103, 10, -4 },
{ 72566, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 79244, 10, -4 },
{ 76138, 10, -4 },
{ 75673, 10, -4 },
{ 62781, 10, -4 },
{ 59674, 10, -4 },
{ 8903, 10, -3 },
{ 49889, 10, -4 },
{ 85458, 10, -4 },
{ 82816, 10, -4 },
{ 3732, 10, -3 },
{ 92878, 10, -4 },
{ 89541, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 101547, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81171, 10, -4 },
{ 70669, 10, -4 },
{ 72312, 10, -4 },
{ 75467, 10, -4 },
{ 69534, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 90308, 10, -4 },
{ 95096, 10, -4 },
{ 87751, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 78202, 10, -4 },
{ 86957, 10, -4 },
{ 87431, 10, -4 },
{ 92219, 10, -4 },
{ 8645, 10, -3 },
{ 2866, 10, -3 },
{ 107206, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 29876, 10, -4 },
{ 15624, 10, -4 },
{ 10243, 10, -4 },
{ -12892, 10, -4 },
{ -20939, 10, -4 },
{ -28986, 10, -4 },
{ 28, 10, -2 },
{ -6705, 10, -4 },
{ 19748, 10, -4 },
{ 8181, 10, -4 },
{ -1324, 10, -4 },
{ 4862, 10, -4 },
{ -3386, 10, -4 },
{ 2181, 10, -3 },
{ -14148, 10, -4 },
{ -15939, 10, -4 },
{ 15106, 10, -4 },
{ 30939, 10, -4 },
{ -25939, 10, -4 },
{ -10939, 10, -4 },
{ 20091, 10, -4 },
{ -30939, 10, -4 },
{ -15939, 10, -4 },
{ -25939, 10, -4 },
{ 8693, 10, -4 },
{ -3785, 10, -4 },
{ -11584, 10, -4 },
{ 25945, 10, -4 },
{ 20622, 10, -4 },
{ -7521, 10, -4 },
{ -2198, 10, -4 },
{ -1204, 10, -4 },
{ 6141, 10, -4 },
{ 10929, 10, -4 },
{ 281, 10, -3 },
{ -2513, 10, -4 },
{ -18289, 10, -4 },
{ -18763, 10, -4 },
{ -10007, 10, -4 },
{ 8941, 10, -4 },
{ 36314, 10, -4 },
{ -4739, 10, -4 },
{ 1756, 10, -3 },
{ -37139, 10, -4 },
{ -12839, 10, -4 },
{ -29039, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
7,
14,
14,
16,
16,
17,
19,
20,
22,
23
},
aid2 {
18,
21,
5,
16,
6,
19,
12,
17,
18,
19,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 422, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 0
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BA0004000000000000000000000000001624000003000
0000000000005801FC00001E04080000000C28C5DE04B2C1B3080008AE0325725400830484219A
1058D8393874980860AAE0D191942008608600E8C8071000000800000000000000200000000000
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 "3-(benzotriazol-1-yl)-N-sec-butyl-N-(3-thienylmethyl)propa
namide"
},
{
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 "3-(1-benzotriazolyl)-N-butan-2-yl-N-(3-thiophenylmethyl)pr
opanamide"
},
{
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 "3-(benzotriazol-1-yl)-N-butan-2-yl-N-(thioph
en-3-ylmethyl)propanamide"
},
{
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 "3-(benzotriazol-1-yl)-N-butan-2-yl-N-(thiophen-3-ylmethyl)
propanamide"
},
{
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 "3-(benzotriazol-1-yl)-N-butan-2-yl-N-(thiophen-3-ylmethyl)
propanamide"
},
{
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 "3-(benzotriazol-1-yl)-N-sec-butyl-N-(3-thenyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H22N4OS/c1-3-14(2)21(12-15-9-11-24-13-15)18(23
)8-10-22-17-7-5-4-6-16(17)19-20-22/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PTUQHVMEKORYOX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "342.15143251"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H22N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)N(CC1=CSC=C1)C(=O)CCN2C3=CC=CC=C3N=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)N(CC1=CSC=C1)C(=O)CCN2C3=CC=CC=C3N=N2"
},
{
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 { 793, 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 "342.15143251"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}