PC-Compounds ::= {
{
id {
id cid 6451376
},
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 {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
2,
3,
6,
13,
4,
9,
20,
5,
8,
21,
7,
10,
22,
7,
23,
24,
14,
25,
26,
27,
28,
15,
17,
29,
12,
30,
31,
11,
32,
33,
12,
16,
34,
35,
36,
37,
38,
39,
15,
40,
41,
42,
43,
18,
19,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 6,
bottom 3,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 9,
bottom 4,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 5,
bottom 8,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 7,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 17,
bottom 15,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 12,
below 34,
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 465, 10, -2 },
{ 64421, 10, -4 },
{ 64501, 10, -4 },
{ 5548, 10, -3 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 7318, 10, -3 },
{ 29176, 10, -4 },
{ 73219, 10, -4 },
{ 81821, 10, -4 },
{ 53989, 10, -4 },
{ 38066, 10, -4 },
{ 62649, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 23721, 10, -4 },
{ 44319, 10, -4 },
{ 40408, 10, -4 },
{ 66466, 10, -4 },
{ 70537, 10, -4 },
{ 64513, 10, -4 },
{ 59453, 10, -4 },
{ 5147, 10, -3 },
{ 442, 10, -2 },
{ 38, 10, -1 },
{ 318, 10, -2 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 78562, 10, -4 },
{ 22977, 10, -4 },
{ 29248, 10, -4 },
{ 35376, 10, -4 },
{ 79419, 10, -4 },
{ 73243, 10, -4 },
{ 67019, 10, -4 },
{ 78701, 10, -4 },
{ 87179, 10, -4 },
{ 84942, 10, -4 }
},
y {
{ -2553, 10, -4 },
{ 2447, 10, -4 },
{ -12552, 10, -4 },
{ -2553, 10, -4 },
{ -17552, 10, -4 },
{ 2794, 10, -4 },
{ -12552, 10, -4 },
{ -17899, 10, -4 },
{ 12863, 10, -4 },
{ 2516, 10, -4 },
{ 12932, 10, -4 },
{ 1814, 10, -3 },
{ 7447, 10, -4 },
{ -2344, 10, -4 },
{ -12761, 10, -4 },
{ 17898, 10, -4 },
{ -27898, 10, -4 },
{ 27898, 10, -4 },
{ 12865, 10, -4 },
{ 6754, 10, -4 },
{ -21052, 10, -4 },
{ -6859, 10, -4 },
{ -22302, 10, -4 },
{ -22302, 10, -4 },
{ 7492, 10, -4 },
{ 7584, 10, -4 },
{ -18379, 10, -4 },
{ -11476, 10, -4 },
{ -21051, 10, -4 },
{ 18667, 10, -4 },
{ 11708, 10, -4 },
{ -3337, 10, -4 },
{ 353, 10, -3 },
{ 19132, 10, -4 },
{ 229, 10, -2 },
{ 22869, 10, -4 },
{ 7447, 10, -4 },
{ 13647, 10, -4 },
{ 7447, 10, -4 },
{ 3493, 10, -4 },
{ -3405, 10, -4 },
{ -117, 10, -2 },
{ -18598, 10, -4 },
{ 20978, 10, -4 },
{ -2797, 10, -3 },
{ -34098, 10, -4 },
{ -27827, 10, -4 },
{ 27875, 10, -4 },
{ 34098, 10, -4 },
{ 27922, 10, -4 },
{ 7508, 10, -4 },
{ 9745, 10, -4 },
{ 18223, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
1,
2,
3,
4,
8,
11
},
aid2 {
13,
20,
21,
22,
17,
16
}
}
}
}
}
},
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 { 318, 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 0
},
{
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 0
},
{
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 1
},
{
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 '00000371F07800000000000000000000000000000000000000003060
C0000000000000C00000001800000000000F008000000200000000000000000000000000000000
000000000000000000020000000000000000000000010080C00F80000000000000008000040000
200000000000000000'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 "(2S,4aS,4bS,8S,8aS,10aS)-2-isopropyl-4b,8-dimethyl-2,3,4,4
a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene"
},
{
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 "(2S,4aS,4bS,8S,8aS,10aS)-4b,8-dimethyl-2-propan-2-yl-2,3,4
,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene"
},
{
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 "(2S,4aS,4bS,8S,8
aS,10aS)-4b,8-dimethyl-2-propan-2-yl-2,3,4,
4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene"
},
{
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 "(2S,4aS,4bS,8S,8aS,10aS)-4b,8-dimethyl-2-propan-2-yl-2,3,4
,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene"
},
{
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 "(2S,4aS,4bS,8S,8aS,10aS)-4b,8-dimethyl-2-propan-2-yl-2,3,4
,4a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene"
},
{
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 "(2S,4aS,4bS,8S,8aS,10aS)-2-isopropyl-4b,8-dimethyl-2,3,4,4
a,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-
5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HTNCYKZTYXSRHL-DYKIIFRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 77, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.266051085"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H34"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCC2(C1CCC3C2CCC(C3)C(C)C)C"
},
{
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@H]1CCC[C@]2([C@H]1CC[C@@H]3[C@@H]2CC[C@@H](C3)C(C)C)C"
},
{
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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.266051085"
}
},
count {
heavy-atom 19,
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
}
}
}