PC-Compounds ::= {
{
id {
id cid 10761489
},
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
},
element {
o,
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,
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
},
charge {
{
aid 4,
value 1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27
},
aid2 {
8,
13,
17,
48,
4,
27,
5,
7,
8,
9,
28,
10,
11,
29,
14,
15,
16,
30,
31,
12,
32,
33,
13,
17,
16,
19,
18,
34,
35,
36,
37,
38,
39,
40,
21,
20,
41,
42,
43,
44,
21,
22,
45,
23,
46,
47,
24,
49,
25,
50,
26,
51,
52,
27,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 11,
below 29,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 22,
lbottom 49,
right 24,
rtop 25,
rbottom 50,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 89826, 10, -4 },
{ 72342, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 20077, 10, -4 },
{ 98487, 10, -4 },
{ 89826, 10, -4 },
{ 98487, 10, -4 },
{ 107587, 10, -4 },
{ 89666, 10, -4 },
{ 81166, 10, -4 },
{ 98646, 10, -4 },
{ 81166, 10, -4 },
{ 103487, 10, -4 },
{ 108487, 10, -4 },
{ 107667, 10, -4 },
{ 72227, 10, -4 },
{ 72227, 10, -4 },
{ 98608, 10, -4 },
{ 63166, 10, -4 },
{ 63166, 10, -4 },
{ 54525, 10, -4 },
{ 45846, 10, -4 },
{ 37205, 10, -4 },
{ 37243, 10, -4 },
{ 28602, 10, -4 },
{ 28641, 10, -4 },
{ 105815, 10, -4 },
{ 95172, 10, -4 },
{ 109632, 10, -4 },
{ 113703, 10, -4 },
{ 87486, 10, -4 },
{ 83574, 10, -4 },
{ 98117, 10, -4 },
{ 106587, 10, -4 },
{ 108856, 10, -4 },
{ 108487, 10, -4 },
{ 114687, 10, -4 },
{ 108487, 10, -4 },
{ 113048, 10, -4 },
{ 72298, 10, -4 },
{ 104808, 10, -4 },
{ 98584, 10, -4 },
{ 92408, 10, -4 },
{ 57809, 10, -4 },
{ 50558, 10, -4 },
{ 58529, 10, -4 },
{ 67009, 10, -4 },
{ 45822, 10, -4 },
{ 31824, 10, -4 },
{ 39386, 10, -4 },
{ 43345, 10, -4 },
{ 26459, 10, -4 },
{ 22501, 10, -4 },
{ 30784, 10, -4 },
{ 34742, 10, -4 }
},
y {
{ 2341, 10, -4 },
{ 32687, 10, -4 },
{ -28034, 10, -4 },
{ -38034, 10, -4 },
{ -48034, 10, -4 },
{ 17341, 10, -4 },
{ 22341, 10, -4 },
{ 7341, 10, -4 },
{ 2241, 10, -3 },
{ 32756, 10, -4 },
{ 17341, 10, -4 },
{ 38034, 10, -4 },
{ 7341, 10, -4 },
{ -1319, 10, -4 },
{ 7341, 10, -4 },
{ 32826, 10, -4 },
{ 22688, 10, -4 },
{ 1994, 10, -4 },
{ 48034, 10, -4 },
{ 7133, 10, -4 },
{ 17549, 10, -4 },
{ 21, 10, -2 },
{ 7066, 10, -4 },
{ 2033, 10, -4 },
{ -7967, 10, -4 },
{ -13, 10, -1 },
{ -23, 10, -1 },
{ 13034, 10, -4 },
{ 25482, 10, -4 },
{ 16557, 10, -4 },
{ 23423, 10, -4 },
{ 3856, 10, -3 },
{ 31601, 10, -4 },
{ -4419, 10, -4 },
{ -6689, 10, -4 },
{ 1781, 10, -4 },
{ 1141, 10, -4 },
{ 7341, 10, -4 },
{ 13541, 10, -4 },
{ 35905, 10, -4 },
{ -4205, 10, -4 },
{ 48058, 10, -4 },
{ 54234, 10, -4 },
{ 4801, 10, -3 },
{ 2067, 10, -3 },
{ -2665, 10, -4 },
{ -2635, 10, -4 },
{ 35849, 10, -4 },
{ 13266, 10, -4 },
{ 5112, 10, -4 },
{ -13785, 10, -4 },
{ -6867, 10, -4 },
{ -7183, 10, -4 },
{ -14101, 10, -4 },
{ -28818, 10, -4 },
{ -219, 10, -2 }
},
style {
annotation {
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
11,
11,
13,
17,
18,
20
},
aid2 {
28,
10,
13,
17,
18,
21,
20,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 621, 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 4
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000000000000003440
80000000000000910000001E00080800000D44C198043206800006008202204200000208002020
000888000608880C272286B11A827820A5C01508B80780E0FC0EC0000108000800008000021000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR)-3-[(Z)-6-azidohex-2-enyl]-6,6,9-trimethyl-6a,7,10,10
a-tetrahydrobenzo[c]chromen-1-ol"
},
{
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 "(6aR)-3-[(Z)-6-azidohex-2-enyl]-6,6,9-trimethyl-6a,7,10,10
a-tetrahydrobenzo[c][1]benzopyran-1-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR)-3-[(Z)-6-azidohex-2-enyl]-6,6,9
-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR)-3-[(Z)-6-azidohex-2-enyl]-6,6,9-trimethyl-6a,7,10,10
a-tetrahydrobenzo[c]chromen-1-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR)-3-[(Z)-6-azidohex-2-enyl]-6,6,9-trimethyl-6a,7,10,10
a-tetrahydrobenzo[c]chromen-1-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR)-3-[(Z)-6-azidohex-2-enyl]-6,6,9-trimethyl-6a,7,10,10
a-tetrahydrobenzo[c]chromen-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H29N3O2/c1-15-9-10-18-17(12-15)21-19(26)13-16(
14-20(21)27-22(18,2)3)8-6-4-5-7-11-24-25-23/h4,6,9,13-14,17-18,26H,5,7-8,10-12
H2,1-3H3/b6-4-/t17?,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WCIOISWISHFTFW-UWFURQARSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 58, 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 "367.22597718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H29N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)CC=CCCCN=[N+]=[N-])O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC[C@@H]2C(C1)C3=C(C=C(C=C3OC2(C)C)C/C=C\CCCN=[N+]=[N-
])O"
},
{
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 { 438, 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 "367.22597718"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}