PC-Compounds ::= {
{
id {
id cid 59130222
},
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
},
element {
cl,
o,
o,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
23,
24,
24,
25,
27,
28,
29,
29,
29
},
aid2 {
26,
16,
21,
25,
29,
9,
10,
15,
11,
14,
36,
13,
19,
45,
19,
28,
22,
28,
11,
30,
31,
12,
32,
33,
34,
35,
13,
17,
20,
16,
37,
38,
39,
40,
41,
42,
43,
24,
44,
19,
22,
23,
26,
46,
23,
25,
27,
47,
26,
48,
27,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 58738, 10, -4 },
{ 49672, 10, -4 },
{ 37841, 10, -4 },
{ 56019, 10, -4 },
{ 63179, 10, -4 },
{ 3483, 10, -3 },
{ 29021, 10, -4 },
{ 2008, 10, -3 },
{ 66001, 10, -4 },
{ 50501, 10, -4 },
{ 71519, 10, -4 },
{ 52496, 10, -4 },
{ 45008, 10, -4 },
{ 63788, 10, -4 },
{ 51556, 10, -4 },
{ 57161, 10, -4 },
{ 62425, 10, -4 },
{ 37841, 10, -4 },
{ 38001, 10, -4 },
{ 46928, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 64581, 10, -4 },
{ 37841, 10, -4 },
{ 56781, 10, -4 },
{ 2918, 10, -3 },
{ 2, 10, 0 },
{ 2918, 10, -3 },
{ 64554, 10, -4 },
{ 71687, 10, -4 },
{ 46392, 10, -4 },
{ 44953, 10, -4 },
{ 7669, 10, -3 },
{ 7494, 10, -3 },
{ 57631, 10, -4 },
{ 69668, 10, -4 },
{ 6721, 10, -3 },
{ 57104, 10, -4 },
{ 48789, 10, -4 },
{ 46008, 10, -4 },
{ 61804, 10, -4 },
{ 53052, 10, -4 },
{ 6702, 10, -3 },
{ 29025, 10, -4 },
{ 42238, 10, -4 },
{ 5187, 10, -3 },
{ 70469, 10, -4 },
{ 23811, 10, -4 },
{ 14619, 10, -4 },
{ 3228, 10, -3 },
{ 23811, 10, -4 },
{ 2608, 10, -3 }
},
y {
{ -41399, 10, -4 },
{ 30883, 10, -4 },
{ 36399, 10, -4 },
{ 6791, 10, -4 },
{ 2004, 10, -3 },
{ -135, 10, -2 },
{ -9294, 10, -4 },
{ 633, 10, -3 },
{ 6182, 10, -4 },
{ -1549, 10, -4 },
{ 14522, 10, -4 },
{ -11348, 10, -4 },
{ -17975, 10, -4 },
{ 30021, 10, -4 },
{ 1574, 10, -3 },
{ 3751, 10, -3 },
{ -14499, 10, -4 },
{ 6399, 10, -4 },
{ -4016, 10, -4 },
{ -28213, 10, -4 },
{ 21399, 10, -4 },
{ 11399, 10, -4 },
{ 11399, 10, -4 },
{ -24689, 10, -4 },
{ 26399, 10, -4 },
{ -31592, 10, -4 },
{ 21399, 10, -4 },
{ -4086, 10, -4 },
{ 41399, 10, -4 },
{ 153, 10, -4 },
{ 3711, 10, -4 },
{ 3094, 10, -4 },
{ -4316, 10, -4 },
{ 111, 10, -2 },
{ 19692, 10, -4 },
{ 17273, 10, -4 },
{ 28055, 10, -4 },
{ 35192, 10, -4 },
{ 18507, 10, -4 },
{ 21288, 10, -4 },
{ 12972, 10, -4 },
{ 41619, 10, -4 },
{ 42153, 10, -4 },
{ -10336, 10, -4 },
{ -15678, 10, -4 },
{ -32268, 10, -4 },
{ 8299, 10, -4 },
{ -26633, 10, -4 },
{ 24499, 10, -4 },
{ -7165, 10, -4 },
{ 46768, 10, -4 },
{ 44499, 10, -4 },
{ 3603, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
12,
12,
13,
17,
18,
18,
18,
20,
21,
21,
22,
24,
25
},
aid2 {
19,
28,
22,
28,
13,
17,
20,
24,
19,
22,
23,
26,
23,
25,
27,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 516, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0000400000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C0EE19E2637F6F7C81400A003266364008288293127
A009D8A03EEE988F6EE2C5FBDB973C2AEED01BDAE827B0D0130E24400102020240004880020404
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentaza
tetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentaza
tetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentaza
tetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,1
7,19,21,24-octaene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentaza
tetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-chloranyl-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pent
azatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentaza
tetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24ClN5O2/c1-27-7-5-23-6-8-29-20-10-16-18(11-1
9(20)28-2)24-13-25-21(16)26-17-9-15(22)4-3-14(17)12-27/h3-4,9-11,13,23H,5-8,12
H2,1-2H3,(H,24,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CRASGGBHGIWJRC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "413.1618527"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H24ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCNCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Cl)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCNCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Cl)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 715, 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 "413.1618527"
}
},
count {
heavy-atom 29,
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
}
}
}