PC-Compounds ::= {
{
id {
id cid 238684
},
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
},
element {
o,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24
},
aid2 {
8,
51,
3,
23,
54,
24,
5,
8,
9,
15,
6,
11,
25,
7,
14,
26,
10,
12,
27,
13,
19,
12,
28,
29,
16,
18,
20,
13,
30,
31,
32,
33,
34,
35,
17,
36,
37,
38,
39,
40,
17,
21,
41,
42,
22,
43,
44,
45,
46,
47,
48,
49,
50,
23,
52,
23,
24,
53
},
order {
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,
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,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 13,
bottom 4,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 18,
bottom 16,
below 20,
parity counterclockwise,
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
},
conformers {
{
x {
{ 98462, 10, -4 },
{ 26079, 10, -4 },
{ 2, 10, 0 },
{ 80436, 10, -4 },
{ 80356, 10, -4 },
{ 71256, 10, -4 },
{ 62596, 10, -4 },
{ 90316, 10, -4 },
{ 71415, 10, -4 },
{ 53935, 10, -4 },
{ 90187, 10, -4 },
{ 62435, 10, -4 },
{ 96331, 10, -4 },
{ 71256, 10, -4 },
{ 80513, 10, -4 },
{ 53935, 10, -4 },
{ 62596, 10, -4 },
{ 44996, 10, -4 },
{ 87316, 10, -4 },
{ 53935, 10, -4 },
{ 44996, 10, -4 },
{ 35935, 10, -4 },
{ 35935, 10, -4 },
{ 26079, 10, -4 },
{ 81157, 10, -4 },
{ 78584, 10, -4 },
{ 69924, 10, -4 },
{ 67406, 10, -4 },
{ 75388, 10, -4 },
{ 95537, 10, -4 },
{ 87633, 10, -4 },
{ 56343, 10, -4 },
{ 60255, 10, -4 },
{ 100971, 10, -4 },
{ 100907, 10, -4 },
{ 77362, 10, -4 },
{ 73376, 10, -4 },
{ 74313, 10, -4 },
{ 80561, 10, -4 },
{ 86713, 10, -4 },
{ 66581, 10, -4 },
{ 5861, 10, -3 },
{ 4106, 10, -3 },
{ 49042, 10, -4 },
{ 81402, 10, -4 },
{ 85456, 10, -4 },
{ 9323, 10, -3 },
{ 47735, 10, -4 },
{ 53935, 10, -4 },
{ 60135, 10, -4 },
{ 104102, 10, -4 },
{ 45068, 10, -4 },
{ 24153, 10, -4 },
{ 24153, 10, -4 }
},
y {
{ -19961, 10, -4 },
{ 17806, 10, -4 },
{ 9423, 10, -4 },
{ -11061, 10, -4 },
{ -645, 10, -4 },
{ 4423, 10, -4 },
{ -577, 10, -4 },
{ -14159, 10, -4 },
{ -16269, 10, -4 },
{ 4423, 10, -4 },
{ 2605, 10, -4 },
{ -10992, 10, -4 },
{ -573, 10, -3 },
{ 14423, 10, -4 },
{ -21061, 10, -4 },
{ 14423, 10, -4 },
{ 19423, 10, -4 },
{ -923, 10, -4 },
{ -23699, 10, -4 },
{ -5577, 10, -4 },
{ 1977, 10, -3 },
{ 4215, 10, -4 },
{ 14631, 10, -4 },
{ 1041, 10, -4 },
{ 7817, 10, -4 },
{ 873, 10, -3 },
{ -4883, 10, -4 },
{ -20998, 10, -4 },
{ -21029, 10, -4 },
{ 5738, 10, -4 },
{ 8254, 10, -4 },
{ -9837, 10, -4 },
{ -16796, 10, -4 },
{ -9842, 10, -4 },
{ -1548, 10, -4 },
{ 13346, 10, -4 },
{ 20249, 10, -4 },
{ -21109, 10, -4 },
{ -27261, 10, -4 },
{ -21013, 10, -4 },
{ 24173, 10, -4 },
{ 24173, 10, -4 },
{ -5714, 10, -4 },
{ -5621, 10, -4 },
{ -21839, 10, -4 },
{ -29613, 10, -4 },
{ -25559, 10, -4 },
{ -5577, 10, -4 },
{ -11777, 10, -4 },
{ -5577, 10, -4 },
{ -17386, 10, -4 },
{ 25969, 10, -4 },
{ -4852, 10, -4 },
{ 23699, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
5,
6,
7,
8,
10,
22,
22
},
aid2 {
3,
23,
24,
15,
25,
26,
27,
1,
20,
23,
24
}
}
}
}
}
},
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 { 588, 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 2
},
{
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 2
},
{
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 0
},
{
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 '00000371E07B20000000000000000000000000000001E20000003060
80000000000060C18000001E00180800000F4CC19E042E8090630200A203346740009204002080
0010B92030441808208280D1C080C40064980008C80790C0F00F80000000000000008000040000
20000180000C000000'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 "(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacy
clo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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 "(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacy
clo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol"
},
{
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 "(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,
8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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 "(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacy
clo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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 "(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacy
clo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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 "(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacy
clo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5
-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,
23)/t15-,16+,17+,19+,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OIIHTRLQCQVVQC-OBQKJFGGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 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 "326.235813585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H30N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2(C)O)CCC4=CC5=C(CC34C)C=NN5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC5=C(C[C@]34
C)C=NN5"
},
{
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 { 489, 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 "326.235813585"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}