PC-Compounds ::= {
{
id {
id cid 5284537
},
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,
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,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
24,
25,
26,
26,
26
},
aid2 {
23,
15,
50,
22,
25,
6,
7,
17,
19,
10,
13,
27,
11,
12,
28,
9,
14,
15,
21,
10,
16,
29,
20,
30,
12,
22,
31,
32,
33,
14,
34,
35,
36,
37,
18,
25,
18,
38,
39,
23,
24,
40,
41,
42,
43,
44,
23,
45,
46,
47,
48,
24,
49,
26,
51,
52,
53
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 10,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 12,
bottom 11,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 15,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 16,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 20,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 12,
bottom 22,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 18,
below 25,
parity clockwise,
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 {
{ 88846, 10, -4 },
{ 30481, 10, -4 },
{ 98046, 10, -4 },
{ 2, 10, 0 },
{ 71526, 10, -4 },
{ 62865, 10, -4 },
{ 71365, 10, -4 },
{ 44865, 10, -4 },
{ 53926, 10, -4 },
{ 62865, 10, -4 },
{ 80345, 10, -4 },
{ 71282, 10, -4 },
{ 53926, 10, -4 },
{ 44865, 10, -4 },
{ 37242, 10, -4 },
{ 51825, 10, -4 },
{ 80186, 10, -4 },
{ 41534, 10, -4 },
{ 62865, 10, -4 },
{ 71526, 10, -4 },
{ 36167, 10, -4 },
{ 89366, 10, -4 },
{ 80186, 10, -4 },
{ 89286, 10, -4 },
{ 28145, 10, -4 },
{ 27194, 10, -4 },
{ 70226, 10, -4 },
{ 62866, 10, -4 },
{ 60853, 10, -4 },
{ 62931, 10, -4 },
{ 84568, 10, -4 },
{ 65168, 10, -4 },
{ 73358, 10, -4 },
{ 4999, 10, -3 },
{ 57972, 10, -4 },
{ 38757, 10, -4 },
{ 42775, 10, -4 },
{ 57994, 10, -4 },
{ 51864, 10, -4 },
{ 42868, 10, -4 },
{ 35654, 10, -4 },
{ 59765, 10, -4 },
{ 57496, 10, -4 },
{ 65965, 10, -4 },
{ 71526, 10, -4 },
{ 33108, 10, -4 },
{ 30774, 10, -4 },
{ 39225, 10, -4 },
{ 94619, 10, -4 },
{ 24429, 10, -4 },
{ 33366, 10, -4 },
{ 26604, 10, -4 },
{ 21022, 10, -4 }
},
y {
{ 12256, 10, -4 },
{ 7104, 10, -4 },
{ -23195, 10, -4 },
{ 12824, 10, -4 },
{ -7744, 10, -4 },
{ -2744, 10, -4 },
{ -18159, 10, -4 },
{ 7464, 10, -4 },
{ 12603, 10, -4 },
{ 7256, 10, -4 },
{ -23437, 10, -4 },
{ -2858, 10, -3 },
{ -8091, 10, -4 },
{ -2952, 10, -4 },
{ 14472, 10, -4 },
{ 22742, 10, -4 },
{ -2744, 10, -4 },
{ 23895, 10, -4 },
{ -12744, 10, -4 },
{ 12256, 10, -4 },
{ 2531, 10, -4 },
{ -18228, 10, -4 },
{ 7256, 10, -4 },
{ -7812, 10, -4 },
{ 18625, 10, -4 },
{ 2858, 10, -3 },
{ 1506, 10, -4 },
{ -1806, 10, -3 },
{ 17528, 10, -4 },
{ 15756, 10, -4 },
{ -30814, 10, -4 },
{ -29609, 10, -4 },
{ -34422, 10, -4 },
{ -12881, 10, -4 },
{ -12788, 10, -4 },
{ -1891, 10, -4 },
{ -8789, 10, -4 },
{ 23355, 10, -4 },
{ 28942, 10, -4 },
{ 29949, 10, -4 },
{ 25858, 10, -4 },
{ -7375, 10, -4 },
{ -15844, 10, -4 },
{ -18113, 10, -4 },
{ 18456, 10, -4 },
{ 7924, 10, -4 },
{ -527, 10, -4 },
{ -2862, 10, -4 },
{ -4651, 10, -4 },
{ 845, 10, -3 },
{ 2917, 10, -3 },
{ 34752, 10, -4 },
{ 2799, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
15
},
aid2 {
19,
27,
28,
21,
29,
30,
31,
2
}
}
}
}
}
},
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 { 797, 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 3
},
{
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 1
},
{
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 '00000371E07830000400000000000000000018000001800000003040
80000400000060800000001A02000800000F468080000200000002008802A05200020000002000
0000080140024808001201000000400004800008810388C8F08F80000000000000008000040000
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,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydrox
y-2,16-dimethyl-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one"
},
{
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,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydrox
y-2,16-dimethyl-6-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienone"
},
{
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,2S,3S,5R,11R,12S
,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacy
clo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-
6-one"
},
{
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,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydrox
y-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one"
},
{
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,2S,3S,5R,11R,12S,15R,16S)-9-chloranyl-15-ethanoyl-2,16
-dimethyl-15-oxidanyl-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one"
},
{
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,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydrox
y-2,16-dimethyl-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10
-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12
-,13+,14-,15-,16-,20-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DUSHUSLJJMDGTE-ZJPMUUANSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "374.1648724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27ClO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "374.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@
@H]5C[C@@H]5[C@]34C)Cl)C)O"
},
{
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 { 544, 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 "374.1648724"
}
},
count {
heavy-atom 26,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}