PC-Compounds ::= {
{
id {
id cid 69002508
},
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
},
element {
cl,
o,
n,
n,
n,
n,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
18,
18,
19,
19,
20,
21
},
aid2 {
20,
14,
9,
11,
14,
8,
13,
32,
15,
16,
35,
15,
17,
8,
9,
10,
22,
11,
23,
24,
25,
12,
28,
29,
26,
27,
13,
30,
31,
33,
34,
15,
17,
18,
19,
20,
36,
21,
37,
21,
38
},
order {
single,
double,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 11,
below 23,
parity clockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 96919, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 79598, 10, -4 },
{ 88258, 10, -4 },
{ 72228, 10, -4 },
{ 79598, 10, -4 },
{ 86166, 10, -4 },
{ 88258, 10, -4 },
{ 96919, 10, -4 },
{ 71279, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71828, 10, -4 },
{ 95128, 10, -4 },
{ 66863, 10, -4 },
{ 68574, 10, -4 },
{ 92331, 10, -4 },
{ 86157, 10, -4 },
{ 73492, 10, -4 },
{ 77478, 10, -4 },
{ 84273, 10, -4 },
{ 92244, 10, -4 },
{ 102288, 10, -4 },
{ 99039, 10, -4 },
{ 103024, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 22734, 10, -4 },
{ 21394, 10, -4 },
{ 4074, 10, -4 },
{ -11675, 10, -4 },
{ 20782, 10, -4 },
{ 4687, 10, -4 },
{ -11675, 10, -4 },
{ -6675, 10, -4 },
{ -5004, 10, -4 },
{ -21675, 10, -4 },
{ 3043, 10, -4 },
{ -26675, 10, -4 },
{ -21675, 10, -4 },
{ 12734, 10, -4 },
{ 12734, 10, -4 },
{ 17734, 10, -4 },
{ 7734, 10, -4 },
{ 22734, 10, -4 },
{ 2734, 10, -4 },
{ 17734, 10, -4 },
{ 7734, 10, -4 },
{ -15122, 10, -4 },
{ -167, 10, -3 },
{ -1896, 10, -4 },
{ -10012, 10, -4 },
{ 3704, 10, -4 },
{ 9243, 10, -4 },
{ -20598, 10, -4 },
{ -27501, 10, -4 },
{ -31424, 10, -4 },
{ -31424, 10, -4 },
{ -8575, 10, -4 },
{ -27501, 10, -4 },
{ -20598, 10, -4 },
{ 26675, 10, -4 },
{ 28934, 10, -4 },
{ -3466, 10, -4 },
{ 4634, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
8,
16,
16,
17,
18,
19,
20
},
aid2 {
15,
16,
15,
17,
22,
23,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 421, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E073A000040000000000000000000000000162C000003C40
0000000000005801F000001E02100000000D2AC1972431D0B7C99000A8012772740082802DA317
A00999A0B876988868A2C1DBB1942008689602C8C8271000000E00004000020000200000800004
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 "[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridi
n-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone"
},
{
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 "[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridi
n-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone"
},
{
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 "[(4aS,7aS)-1,2,3,4,4a,5
,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-chloro-1H-benzimid
azol-2-yl)methanone"
},
{
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 "[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridi
n-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone"
},
{
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 "[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridi
n-6-yl]-(6-chloranyl-1H-benzimidazol-2-yl)methanone"
},
{
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 "[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridi
n-6-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H17ClN4O/c16-10-3-4-11-12(6-10)19-14(18-11)15(
21)20-7-9-2-1-5-17-13(9)8-20/h3-4,6,9,13,17H,1-2,5,7-8H2,(H,18,19)/t9-,13+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZZHTVEJSJGTRBC-TVQRCGJNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "304.1090889"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H17ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.77"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2CN(CC2NC1)C(=O)C3=NC4=C(N3)C=C(C=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H]2CN(C[C@H]2NC1)C(=O)C3=NC4=C(N3)C=C(C=C4)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 61, 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 "304.1090889"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}