PC-Compounds ::= {
{
id {
id cid 69978982
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
element {
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
7,
13,
40,
6,
42,
43,
16,
21,
50,
16,
22,
15,
23,
8,
9,
12,
10,
11,
29,
10,
30,
31,
11,
32,
33,
34,
35,
36,
37,
16,
38,
39,
14,
15,
41,
17,
44,
45,
19,
18,
46,
47,
19,
48,
49,
20,
24,
51,
22,
25,
26,
24,
52,
53,
27,
54,
28,
55,
28,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 15,
below 41,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 59081, 10, -4 },
{ 231, 10, -2 },
{ 42987, 10, -4 },
{ 29049, 10, -4 },
{ 7668, 10, -3 },
{ 331, 10, -2 },
{ 5042, 10, -3 },
{ 4176, 10, -3 },
{ 331, 10, -2 },
{ 5042, 10, -3 },
{ 4176, 10, -3 },
{ 281, 10, -2 },
{ 59081, 10, -4 },
{ 5042, 10, -3 },
{ 67741, 10, -4 },
{ 331, 10, -2 },
{ 5042, 10, -3 },
{ 59081, 10, -4 },
{ 67741, 10, -4 },
{ 7668, 10, -3 },
{ 45079, 10, -4 },
{ 36419, 10, -4 },
{ 85741, 10, -4 },
{ 85741, 10, -4 },
{ 5374, 10, -3 },
{ 36419, 10, -4 },
{ 5374, 10, -3 },
{ 45079, 10, -4 },
{ 5042, 10, -3 },
{ 37775, 10, -4 },
{ 45746, 10, -4 },
{ 3098, 10, -3 },
{ 26994, 10, -4 },
{ 52541, 10, -4 },
{ 56526, 10, -4 },
{ 45746, 10, -4 },
{ 37775, 10, -4 },
{ 2335, 10, -3 },
{ 2335, 10, -3 },
{ 6445, 10, -3 },
{ 6445, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 44315, 10, -4 },
{ 483, 10, -2 },
{ 483, 10, -2 },
{ 44315, 10, -4 },
{ 63066, 10, -4 },
{ 55096, 10, -4 },
{ 47128, 10, -4 },
{ 76609, 10, -4 },
{ 91098, 10, -4 },
{ 91098, 10, -4 },
{ 59109, 10, -4 },
{ 3105, 10, -3 },
{ 59109, 10, -4 },
{ 45079, 10, -4 }
},
y {
{ 16361, 10, -4 },
{ 1361, 10, -4 },
{ -1699, 10, -3 },
{ -25037, 10, -4 },
{ 26015, 10, -4 },
{ 1361, 10, -4 },
{ 11361, 10, -4 },
{ -3639, 10, -4 },
{ 11361, 10, -4 },
{ 1361, 10, -4 },
{ 16361, 10, -4 },
{ -7299, 10, -4 },
{ 26361, 10, -4 },
{ 31361, 10, -4 },
{ 31361, 10, -4 },
{ -15959, 10, -4 },
{ 41361, 10, -4 },
{ 46361, 10, -4 },
{ 41361, 10, -4 },
{ 46708, 10, -4 },
{ -26708, 10, -4 },
{ -31708, 10, -4 },
{ 31153, 10, -4 },
{ 4157, 10, -3 },
{ -31708, 10, -4 },
{ -41708, 10, -4 },
{ -41708, 10, -4 },
{ -46708, 10, -4 },
{ 17561, 10, -4 },
{ -8388, 10, -4 },
{ -8388, 10, -4 },
{ 17187, 10, -4 },
{ 10285, 10, -4 },
{ -4465, 10, -4 },
{ 2438, 10, -4 },
{ 21111, 10, -4 },
{ 21111, 10, -4 },
{ -3314, 10, -4 },
{ -11284, 10, -4 },
{ 13261, 10, -4 },
{ 23261, 10, -4 },
{ 6731, 10, -4 },
{ -4008, 10, -4 },
{ 32438, 10, -4 },
{ 25535, 10, -4 },
{ 47187, 10, -4 },
{ 40285, 10, -4 },
{ 51111, 10, -4 },
{ 51111, 10, -4 },
{ -12375, 10, -4 },
{ 52908, 10, -4 },
{ 28032, 10, -4 },
{ 4469, 10, -3 },
{ -28608, 10, -4 },
{ -44808, 10, -4 },
{ -44808, 10, -4 },
{ -52908, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
13,
15,
19,
20,
21,
21,
22,
23,
25,
26,
27
},
aid2 {
16,
21,
16,
22,
15,
23,
1,
19,
20,
24,
22,
25,
26,
24,
27,
28,
28
}
}
}
}
}
},
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 { 517, 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 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 "2021.05.07"
},
value binary '00000371E07B80000000000000000000000000000001600000003C60
C1000000000058B1FC00001C00100000000CA8C11F043DD0B6C99000A0033667640082802DB112
A009D9A03874988868E2C0D991942008689002C8C8271080800E00000000000000201001008000
040040000000000000'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 "1-(1H-benzimidazol-2-ylmethyl)-N4-[(8S)-5,6,7,8-tetrahydro
quinolin-8-yl]cyclohexane-1,4-diamine"
},
{
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 "1-(1H-benzimidazol-2-ylmethyl)-N4-[(8S)-5,6,7,8-tetrahydro
quinolin-8-yl]cyclohexane-1,4-diamine"
},
{
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 "1-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine"
},
{
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 "1-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydr
oquinolin-8-yl]cyclohexane-1,4-diamine"
},
{
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 "1-(1H-benzimidazol-2-ylmethyl)-N4-[(8S)-5,6,7,8-tetrahydro
quinolin-8-yl]cyclohexane-1,4-diamine"
},
{
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 "[4-amino-4-(1H-benzimidazol-2-ylmethyl)cyclohexyl]-[(8S)-5
,6,7,8-tetrahydroquinolin-8-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H29N5/c24-23(15-21-27-18-7-1-2-8-19(18)28-21)1
2-10-17(11-13-23)26-20-9-3-5-16-6-4-14-25-22(16)20/h1-2,4,6-8,14,17,20,26H,3,5
,9-13,15,24H2,(H,27,28)/t17?,20-,23?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CXDJLGQCDXIZMV-GTPZEUEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "375.24229595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C2=C(C1)C=CC=N2)NC3CCC(CC3)(CC4=NC5=CC=CC=C5N4)N"
},
{
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](C2=C(C1)C=CC=N2)NC3CCC(CC3)(CC4=NC5=CC=CC=C5N4)N"
},
{
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 { 796, 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 "375.24229595"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}