PC-Compounds ::= {
{
id {
id cid 237
},
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,
58
},
element {
cl,
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
28,
28,
28
},
aid2 {
27,
24,
28,
9,
12,
13,
6,
10,
36,
16,
17,
7,
11,
29,
8,
30,
31,
9,
32,
33,
34,
35,
14,
15,
37,
38,
39,
18,
40,
41,
19,
42,
43,
16,
20,
17,
21,
22,
23,
44,
45,
46,
47,
48,
49,
24,
50,
26,
51,
25,
52,
27,
53,
25,
54,
27,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 11,
below 29,
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,
58
},
conformers {
{
x {
{ 28, 10, -1 },
{ 98602, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80901, 10, -4 },
{ 45702, 10, -4 },
{ 80901, 10, -4 },
{ 45702, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 36641, 10, -4 },
{ 36641, 10, -4 },
{ 107282, 10, -4 },
{ 54641, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 68671, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 80829, 10, -4 },
{ 45773, 10, -4 },
{ 80829, 10, -4 },
{ 45773, 10, -4 },
{ 95319, 10, -4 },
{ 31284, 10, -4 },
{ 104203, 10, -4 },
{ 112663, 10, -4 },
{ 110361, 10, -4 }
},
y {
{ -40068, 10, -4 },
{ -19585, 10, -4 },
{ 25173, 10, -4 },
{ -9827, 10, -4 },
{ -39827, 10, -4 },
{ -4827, 10, -4 },
{ 5173, 10, -4 },
{ 10173, 10, -4 },
{ 20173, 10, -4 },
{ -19827, 10, -4 },
{ -9827, 10, -4 },
{ 35173, 10, -4 },
{ 20173, 10, -4 },
{ -24827, 10, -4 },
{ -24827, 10, -4 },
{ -34827, 10, -4 },
{ -34827, 10, -4 },
{ 40173, 10, -4 },
{ 25173, 10, -4 },
{ -1948, 10, -3 },
{ -1948, 10, -3 },
{ -40173, 10, -4 },
{ -40173, 10, -4 },
{ -24618, 10, -4 },
{ -35035, 10, -4 },
{ -24618, 10, -4 },
{ -35035, 10, -4 },
{ -24552, 10, -4 },
{ -11027, 10, -4 },
{ 4097, 10, -4 },
{ 10999, 10, -4 },
{ 1125, 10, -3 },
{ 4347, 10, -4 },
{ 19097, 10, -4 },
{ 25999, 10, -4 },
{ -6727, 10, -4 },
{ -4457, 10, -4 },
{ -12927, 10, -4 },
{ -15196, 10, -4 },
{ 34097, 10, -4 },
{ 40999, 10, -4 },
{ 15424, 10, -4 },
{ 15424, 10, -4 },
{ 45543, 10, -4 },
{ 43273, 10, -4 },
{ 34804, 10, -4 },
{ 30543, 10, -4 },
{ 28273, 10, -4 },
{ 19804, 10, -4 },
{ -1328, 10, -3 },
{ -1328, 10, -3 },
{ -46373, 10, -4 },
{ -46373, 10, -4 },
{ -38156, 10, -4 },
{ -21498, 10, -4 },
{ -29933, 10, -4 },
{ -27631, 10, -4 },
{ -1917, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
10,
10,
14,
14,
15,
15,
16,
17,
20,
21,
22,
23,
24,
26
},
aid2 {
16,
17,
11,
14,
15,
16,
20,
17,
21,
22,
23,
24,
26,
25,
27,
25,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 461, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E07B20000400000000000000000000000000000000003C60
80000000000000B1FC00001E02100000000C2EC19E2632C6F3C81400A003246244008288202127
200898A03E6E980C26E2C5F3DB84342864D011C8E807B0C0F00E04400100020200000880020004
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane
-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 "2021.10.14"
},
value sval "N4-(6-chloro-2-methoxy-9-acridinyl)-N1,N1-diethylpentane-1
,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-<
I>N-diethylpentane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentan
e-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-(6-chloranyl-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pent
ane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(6-chloro-2-methoxy-acridin-9-yl)amino]pentyl-diethyl-a
mine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9
-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H
,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GPKJTRJOBQGKQK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.2077403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "400.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 374, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.2077403"
}
},
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
}
}
}