PC-Compounds ::= {
{
id {
id cid 69928345
},
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,
4,
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,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
6,
12,
40,
7,
18,
43,
14,
22,
20,
23,
53,
20,
24,
8,
9,
29,
10,
11,
30,
10,
31,
32,
11,
33,
34,
35,
36,
37,
38,
13,
14,
39,
15,
41,
42,
17,
16,
44,
45,
17,
46,
47,
19,
20,
48,
49,
21,
50,
22,
51,
52,
24,
25,
26,
27,
54,
28,
55,
28,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 14,
below 39,
parity any,
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 {
{ 9405, 10, -3 },
{ 59409, 10, -4 },
{ 11165, 10, -3 },
{ 49718, 10, -4 },
{ 41671, 10, -4 },
{ 8539, 10, -3 },
{ 68069, 10, -4 },
{ 8539, 10, -3 },
{ 7673, 10, -3 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 9405, 10, -3 },
{ 8539, 10, -3 },
{ 10271, 10, -3 },
{ 8539, 10, -3 },
{ 9405, 10, -3 },
{ 10271, 10, -3 },
{ 59409, 10, -4 },
{ 11165, 10, -3 },
{ 50749, 10, -4 },
{ 12071, 10, -3 },
{ 12071, 10, -3 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 8539, 10, -3 },
{ 68069, 10, -4 },
{ 8751, 10, -3 },
{ 91496, 10, -4 },
{ 80715, 10, -4 },
{ 72744, 10, -4 },
{ 72744, 10, -4 },
{ 80715, 10, -4 },
{ 65949, 10, -4 },
{ 61963, 10, -4 },
{ 99419, 10, -4 },
{ 99419, 10, -4 },
{ 79284, 10, -4 },
{ 83269, 10, -4 },
{ 5404, 10, -3 },
{ 83269, 10, -4 },
{ 79284, 10, -4 },
{ 98035, 10, -4 },
{ 90065, 10, -4 },
{ 6153, 10, -3 },
{ 65515, 10, -4 },
{ 111578, 10, -4 },
{ 126068, 10, -4 },
{ 126068, 10, -4 },
{ 54333, 10, -4 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
{ 12646, 10, -4 },
{ -7354, 10, -4 },
{ 223, 10, -2 },
{ -32241, 10, -4 },
{ -18302, 10, -4 },
{ 7646, 10, -4 },
{ -2354, 10, -4 },
{ -2354, 10, -4 },
{ 12646, 10, -4 },
{ -7354, 10, -4 },
{ 7646, 10, -4 },
{ 22646, 10, -4 },
{ 27646, 10, -4 },
{ 27646, 10, -4 },
{ 37646, 10, -4 },
{ 42646, 10, -4 },
{ 37646, 10, -4 },
{ -17354, 10, -4 },
{ 42993, 10, -4 },
{ -22354, 10, -4 },
{ 37855, 10, -4 },
{ 27438, 10, -4 },
{ -34333, 10, -4 },
{ -25673, 10, -4 },
{ -42993, 10, -4 },
{ -25673, 10, -4 },
{ -42993, 10, -4 },
{ -34333, 10, -4 },
{ 13846, 10, -4 },
{ -8554, 10, -4 },
{ -818, 10, -3 },
{ -1277, 10, -4 },
{ 17396, 10, -4 },
{ 17396, 10, -4 },
{ -12103, 10, -4 },
{ -12103, 10, -4 },
{ 13473, 10, -4 },
{ 657, 10, -3 },
{ 19546, 10, -4 },
{ 9546, 10, -4 },
{ 28723, 10, -4 },
{ 2182, 10, -3 },
{ -4254, 10, -4 },
{ 43473, 10, -4 },
{ 3657, 10, -3 },
{ 47396, 10, -4 },
{ 47396, 10, -4 },
{ -2318, 10, -3 },
{ -16277, 10, -4 },
{ 49193, 10, -4 },
{ 40975, 10, -4 },
{ 24318, 10, -4 },
{ -36381, 10, -4 },
{ -48362, 10, -4 },
{ -20303, 10, -4 },
{ -48362, 10, -4 },
{ -34333, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
12,
14,
17,
19,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
22,
20,
23,
20,
24,
1,
17,
19,
21,
22,
24,
25,
26,
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 { 491, 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 5
},
{
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
C1000000000058B1FC00001C00100000000C28C11F043DD0B6C99000A0033667640082802DB112
A009D9A03874988868E2C09991942008689002C8C8271080800E00000000000000200001008000
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 "N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquin
olin-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 "N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquin
olin-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-N-(1H-benzimidazol-2-ylmethyl)-4-N-
(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-N-(1H-benzimidazol-2-ylmethyl)-4-N-(5,6,7,8-tetrahydroqu
inolin-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 "N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquin
olin-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 "1H-benzimidazol-2-ylmethyl-[4-(5,6,7,8-tetrahydroquinolin-
8-ylamino)cyclohexyl]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/c1-2-8-20-19(7-1)27-22(28-20)15-25-17-10
-12-18(13-11-17)26-21-9-3-5-16-6-4-14-24-23(16)21/h1-2,4,6-8,14,17-18,21,25-26
H,3,5,9-13,15H2,(H,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQINHEJXMPRIGB-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 { 3, 10, 0 }
},
{
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)NCC4=NC5=CC=CC=C5N4"
},
{
urn {
label "SMILES",
name "Isomeric",
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)NCC4=NC5=CC=CC=C5N4"
},
{
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 { 656, 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 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}