PC-Compounds ::= {
{
id {
id cid 948125
},
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
},
element {
s,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
15,
15,
16,
16,
18,
18,
19
},
aid2 {
10,
14,
17,
17,
20,
29,
14,
20,
6,
20,
30,
31,
32,
8,
10,
13,
9,
21,
22,
11,
23,
24,
12,
12,
15,
16,
14,
17,
18,
25,
19,
26,
19,
27,
28
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63999, 10, -4 },
{ 55401, 10, -4 },
{ 42066, 10, -4 },
{ 4587, 10, -3 },
{ 29104, 10, -4 },
{ 26058, 10, -4 },
{ 68966, 10, -4 },
{ 75657, 10, -4 },
{ 85439, 10, -4 },
{ 72056, 10, -4 },
{ 88529, 10, -4 },
{ 81838, 10, -4 },
{ 59025, 10, -4 },
{ 55962, 10, -4 },
{ 9875, 10, -3 },
{ 84903, 10, -4 },
{ 52209, 10, -4 },
{ 102045, 10, -4 },
{ 95075, 10, -4 },
{ 38875, 10, -4 },
{ 7798, 10, -3 },
{ 70399, 10, -4 },
{ 91578, 10, -4 },
{ 85655, 10, -4 },
{ 102845, 10, -4 },
{ 80702, 10, -4 },
{ 108114, 10, -4 },
{ 96968, 10, -4 },
{ 37932, 10, -4 },
{ 24933, 10, -4 },
{ 2, 10, 0 },
{ 30229, 10, -4 }
},
y {
{ -12061, 10, -4 },
{ 20518, 10, -4 },
{ 8957, 10, -4 },
{ -8529, 10, -4 },
{ -3019, 10, -4 },
{ -12544, 10, -4 },
{ 3271, 10, -4 },
{ 10703, 10, -4 },
{ 8624, 10, -4 },
{ -6239, 10, -4 },
{ -887, 10, -4 },
{ -8318, 10, -4 },
{ 3246, 10, -4 },
{ -6211, 10, -4 },
{ -2895, 10, -4 },
{ -18273, 10, -4 },
{ 1104, 10, -3 },
{ -12777, 10, -4 },
{ -20518, 10, -4 },
{ -894, 10, -4 },
{ 16451, 10, -4 },
{ 13988, 10, -4 },
{ 9487, 10, -4 },
{ 1482, 10, -3 },
{ 176, 10, -3 },
{ -22832, 10, -4 },
{ -14042, 10, -4 },
{ -26421, 10, -4 },
{ 13577, 10, -4 },
{ 1569, 10, -4 },
{ -13862, 10, -4 },
{ -17132, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
4,
7,
7,
11,
11,
12,
13,
13,
15,
16,
18
},
aid2 {
10,
14,
17,
20,
14,
20,
10,
13,
12,
15,
16,
14,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.08.04"
},
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 { 455, 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 3
},
{
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 1
},
{
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 '00000371C073A0004000000000000000000000000001200000003060
80000000000048C1C000001E04180000000C0081D800318182E20008AC02215274008300816408
120DA8110044C888203AA0DD9184218870810228C9471888C08E80000000001000008000050000
280000000000000000'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 "14-hydrazino-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,
16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one"
},
{
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 "14-hydrazinyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011
,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one"
},
{
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 "14-hydrazinyl-17-thia-13,15-diazatetracyclo[8.7.0.02,
7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one"
},
{
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 "14-hydrazinyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011
,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one"
},
{
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 "14-diazanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,1
6]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one"
},
{
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 "14-hydrazino-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,
16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H12N4OS/c15-18-14-16-12(19)10-9-6-5-7-3-1-2-4-
8(7)11(9)20-13(10)17-14/h1-4H,5-6,15H2,(H2,16,17,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HEIIYFHUJSZIGX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "284.07318219"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H12N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C3=CC=CC=C31)SC4=C2C(=O)NC(=N4)NN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C3=CC=CC=C31)SC4=C2C(=O)NC(=N4)NN"
},
{
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 { 108, 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 "284.07318219"
}
},
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
}
}
}