PC-Compounds ::= {
{
id {
id cid 57345498
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
4,
5,
5,
5,
6,
7,
7,
9,
9,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
2,
3,
10,
22,
6,
9,
12,
13,
23,
24,
8,
8,
12,
14,
15,
16,
17,
12,
18,
19,
20,
21,
16,
25,
17,
26,
27,
28,
20,
29,
21,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
38,
39,
40,
41
},
conformers {
{
x {
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 76132, 10, -4 },
{ 2191, 10, -3 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 47601, 10, -4 },
{ 3809, 10, -3 },
{ 66622, 10, -4 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 55032, 10, -4 },
{ 4968, 10, -3 },
{ 64543, 10, -4 },
{ 5919, 10, -3 },
{ 3, 10, 0 },
{ 83564, 10, -4 },
{ 78212, 10, -4 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 53743, 10, -4 },
{ 45072, 10, -4 },
{ 6915, 10, -3 },
{ 6048, 10, -3 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 87712, 10, -4 },
{ 88171, 10, -4 },
{ 79415, 10, -4 },
{ 72147, 10, -4 },
{ 79501, 10, -4 },
{ 84276, 10, -4 }
},
y {
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ 17306, 10, -4 },
{ 10823, 10, -4 },
{ 23184, 10, -4 },
{ 32694, 10, -4 },
{ 32694, 10, -4 },
{ 7306, 10, -4 },
{ -12694, 10, -4 },
{ 20094, 10, -4 },
{ 23184, 10, -4 },
{ 13913, 10, -4 },
{ 2306, 10, -4 },
{ 2306, 10, -4 },
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ 26785, 10, -4 },
{ 10312, 10, -4 },
{ 23695, 10, -4 },
{ 7222, 10, -4 },
{ -32694, 10, -4 },
{ 17514, 10, -4 },
{ 1041, 10, -4 },
{ 5406, 10, -4 },
{ 5406, 10, -4 },
{ -10794, 10, -4 },
{ -10794, 10, -4 },
{ 32849, 10, -4 },
{ 6163, 10, -4 },
{ 27843, 10, -4 },
{ 1157, 10, -4 },
{ -32694, 10, -4 },
{ -38894, 10, -4 },
{ -32694, 10, -4 },
{ 12907, 10, -4 },
{ 21663, 10, -4 },
{ 22122, 10, -4 },
{ -248, 10, -4 },
{ -5023, 10, -4 },
{ 2331, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
7,
9,
9,
10,
10,
11,
11,
13,
13,
14,
15,
18,
19
},
aid2 {
6,
12,
8,
8,
12,
14,
15,
16,
17,
18,
19,
20,
21,
16,
17,
20,
21
}
}
}
}
}
},
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 { 505, 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 6
},
{
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 0
},
{
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 4
},
{
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 '00000371E07BB0004000000000000000000000000001600000003060
0000000000000001D000001C04080000000C08815B04B3D18708000AA20226626470C20423210A
901D88382864988820A2E09991842008608002C8C8271080000E08040000000000001008000000
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 "N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]an
iline"
},
{
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,N-dimethyl-4-[1-(4-methylsulfonylphenyl)-5-tetrazolyl]an
iline"
},
{
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 "N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)te
trazol-5-yl]aniline"
},
{
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 "N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]an
iline"
},
{
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 "N,N-dimethyl-4-[1-(4-methylsulfonylphenyl)-1,2,3,4-tetrazo
l-5-yl]aniline"
},
{
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 "[4-[1-(4-mesylphenyl)tetrazol-5-yl]phenyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H17N5O2S/c1-20(2)13-6-4-12(5-7-13)16-17-18-19-
21(16)14-8-10-15(11-9-14)24(3,22)23/h4-11H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ITHBVGMYBGVMBY-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 { 22, 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 "343.11029598"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H17N5O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)C"
},
{
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 { 894, 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 "343.11029598"
}
},
count {
heavy-atom 24,
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
}
}
}