PC-Compounds ::= {
{
id {
id cid 10549140
},
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
},
element {
br,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25
},
aid2 {
25,
6,
11,
15,
44,
5,
6,
7,
26,
8,
9,
27,
13,
14,
12,
28,
29,
10,
30,
31,
11,
15,
12,
17,
16,
32,
33,
34,
35,
36,
37,
38,
18,
19,
39,
40,
41,
42,
19,
43,
20,
21,
45,
46,
22,
23,
24,
47,
48,
25,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
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,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 9,
below 27,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 107301, 10, -4 },
{ 89817, 10, -4 },
{ 115961, 10, -4 },
{ 107301, 10, -4 },
{ 115961, 10, -4 },
{ 125061, 10, -4 },
{ 10714, 10, -3 },
{ 98641, 10, -4 },
{ 116121, 10, -4 },
{ 98641, 10, -4 },
{ 125142, 10, -4 },
{ 120961, 10, -4 },
{ 125961, 10, -4 },
{ 89701, 10, -4 },
{ 89701, 10, -4 },
{ 116082, 10, -4 },
{ 80641, 10, -4 },
{ 80641, 10, -4 },
{ 72, 10, -1 },
{ 6332, 10, -3 },
{ 54641, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 123289, 10, -4 },
{ 112646, 10, -4 },
{ 127107, 10, -4 },
{ 131178, 10, -4 },
{ 10496, 10, -3 },
{ 101049, 10, -4 },
{ 130523, 10, -4 },
{ 115592, 10, -4 },
{ 124061, 10, -4 },
{ 126331, 10, -4 },
{ 125961, 10, -4 },
{ 132161, 10, -4 },
{ 125961, 10, -4 },
{ 89773, 10, -4 },
{ 122282, 10, -4 },
{ 116058, 10, -4 },
{ 109882, 10, -4 },
{ 75283, 10, -4 },
{ 84484, 10, -4 },
{ 68033, 10, -4 },
{ 76003, 10, -4 },
{ 49928, 10, -4 },
{ 41958, 10, -4 },
{ 33353, 10, -4 },
{ 41324, 10, -4 },
{ 32608, 10, -4 },
{ 24637, 10, -4 }
},
y {
{ -11458, 10, -4 },
{ -21016, 10, -4 },
{ 933, 10, -3 },
{ -6016, 10, -4 },
{ -1016, 10, -4 },
{ -16016, 10, -4 },
{ -948, 10, -4 },
{ 9399, 10, -4 },
{ -6016, 10, -4 },
{ 14676, 10, -4 },
{ -16016, 10, -4 },
{ 9468, 10, -4 },
{ -24676, 10, -4 },
{ -16016, 10, -4 },
{ -67, 10, -3 },
{ -21363, 10, -4 },
{ 24676, 10, -4 },
{ -5808, 10, -4 },
{ -16224, 10, -4 },
{ -21258, 10, -4 },
{ -16291, 10, -4 },
{ -11324, 10, -4 },
{ -6358, 10, -4 },
{ -11391, 10, -4 },
{ -6425, 10, -4 },
{ -10323, 10, -4 },
{ 2125, 10, -4 },
{ -6801, 10, -4 },
{ 66, 10, -4 },
{ 15203, 10, -4 },
{ 8244, 10, -4 },
{ 12548, 10, -4 },
{ -27776, 10, -4 },
{ -30046, 10, -4 },
{ -21576, 10, -4 },
{ -22216, 10, -4 },
{ -16016, 10, -4 },
{ -9816, 10, -4 },
{ -27562, 10, -4 },
{ 247, 10, -2 },
{ 30876, 10, -4 },
{ 24652, 10, -4 },
{ -2687, 10, -4 },
{ 12492, 10, -4 },
{ -26022, 10, -4 },
{ -25992, 10, -4 },
{ -1593, 10, -4 },
{ -1624, 10, -4 },
{ -16156, 10, -4 },
{ -16125, 10, -4 },
{ -166, 10, -3 },
{ -1691, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
9,
9,
11,
15,
16,
18
},
aid2 {
26,
8,
11,
15,
16,
18,
19,
19
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 567, 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 2
},
{
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 3
},
{
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 '00000371E07830000010000000000000000000000000000000003440
80000000000000910000001A00400800014D44809800320680000600C012204200080208002020
000088000608A80C272286311A827820A5C01508B80780E0FC0EC0000108000800008000021000
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-(6-bromohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-te
trahydrobenzo[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-(6-bromohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-te
trahydrobenzo[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-(6-bromohex-2-ynyl)-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-(6-bromohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-te
trahydrobenzo[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-(6-bromanylhex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a
-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-(6-bromohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-te
trahydrobenzo[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/C22H27BrO2/c1-15-9-10-18-17(12-15)21-19(24)13-16(
8-6-4-5-7-11-23)14-20(21)25-22(18,2)3/h9,13-14,17-18,24H,5,7-8,10-12H2,1-3H3/t
17?,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 "QHFROVGTWNPDOW-QRWMCTBCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 54, 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 "402.11944"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H27BrO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "403.4"
},
{
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#CCCCBr)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)CC#CCCCBr)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 { 295, 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 "402.11944"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}