PC-Compounds ::= {
{
id {
id cid 46497943
},
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,
o,
o,
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
},
charge {
{
aid 4,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
10,
20,
16,
25,
14,
8,
8,
7,
14,
34,
19,
13,
20,
24,
12,
14,
26,
15,
17,
19,
27,
28,
29,
15,
16,
30,
18,
18,
31,
32,
33,
21,
22,
35,
23,
36,
24,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 12,
bottom 14,
below 26,
parity any,
type tetrahedral
},
planar {
left 7,
ltop -1,
lbottom 6,
right 19,
rtop 11,
rbottom 33,
parity same,
type planar
}
},
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 {
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 85991, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ -206, 10, -2 },
{ -17869, 10, -4 },
{ -94, 10, -2 },
{ -7131, 10, -4 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ 144, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ -213, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 },
{ 32869, 10, -4 },
{ 244, 10, -2 },
{ 22131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
11,
13,
13,
16,
17,
20,
21,
22,
23
},
aid2 {
20,
24,
12,
15,
17,
15,
16,
18,
18,
21,
22,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 485, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB8004000000000000000000000000000000000003C40
0000000000000001C000001E041C0000000C0CC5DA06BEC7927A5408A9023577570092D820712A
303AD8393F6C9A0E26E2E4B19B85302864D851E8E80790C0000E20000040000010004000008000
002000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-methoxy-3-nitro-phenyl)methyleneamino]-2-(2-pyri
dylsulfanyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-(2-pyr
idinylthio)propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-methoxy-3-nitrophenyl)methylidenea
mino]-2-pyridin-2-ylsulfanylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-pyridi
n-2-ylsulfanylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-methoxy-3-nitro-phenyl)methylideneamino]-2-pyrid
in-2-ylsulfanyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-methoxy-3-nitro-benzylidene)amino]-2-(2-pyridylt
hio)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H16N4O4S/c1-11(25-15-5-3-4-8-17-15)16(21)19-18
-10-12-6-7-14(24-2)13(9-12)20(22)23/h3-11H,1-2H3,(H,19,21)/b18-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BSERZKNESHYTIN-VCHYOVAHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "360.08922618"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H16N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NN=CC1=CC(=C(C=C1)OC)[N+](=O)[O-])SC2=CC=CC=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)N/N=C/C1=CC(=C(C=C1)OC)[N+](=O)[O-])SC2=CC=CC=N2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 135, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.08922618"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}