PC-Compounds ::= {
{
id {
id cid 5745724
},
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
},
element {
cl,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
21
},
aid2 {
14,
8,
16,
20,
39,
7,
12,
18,
6,
8,
9,
10,
7,
15,
22,
11,
23,
14,
24,
12,
25,
26,
13,
16,
13,
27,
28,
29,
30,
19,
17,
31,
17,
32,
20,
33,
34,
35,
36,
21,
37,
21,
38
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 9,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 15,
bottom 7,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 14,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 17,
bottom 8,
below 31,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 22314, 10, -4 },
{ 2, 10, 0 },
{ 61607, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 2866, 10, -3 },
{ 42392, 10, -4 },
{ 36897, 10, -4 },
{ 5337, 10, -3 },
{ 55918, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 68418, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 50597, 10, -4 },
{ 56284, 10, -4 },
{ 20496, 10, -4 },
{ 4376, 10, -3 },
{ 36795, 10, -4 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 2866, 10, -3 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 63879, 10, -4 },
{ 72641, 10, -4 },
{ 72957, 10, -4 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -27122, 10, -4 },
{ -2572, 10, -4 },
{ 20922, 10, -4 },
{ -12611, 10, -4 },
{ -7855, 10, -4 },
{ -12611, 10, -4 },
{ -7855, 10, -4 },
{ -12611, 10, -4 },
{ -881, 10, -4 },
{ 1655, 10, -4 },
{ 1655, 10, -4 },
{ -881, 10, -4 },
{ 6411, 10, -4 },
{ -22122, 10, -4 },
{ -22122, 10, -4 },
{ 6411, 10, -4 },
{ -26877, 10, -4 },
{ -19932, 10, -4 },
{ 15922, 10, -4 },
{ 15922, 10, -4 },
{ 20677, 10, -4 },
{ -19122, 10, -4 },
{ -1584, 10, -3 },
{ -14975, 10, -4 },
{ 5166, 10, -4 },
{ 1787, 10, -4 },
{ 579, 10, -4 },
{ 7481, 10, -4 },
{ 957, 10, -4 },
{ 5249, 10, -4 },
{ -28322, 10, -4 },
{ -25222, 10, -4 },
{ -33077, 10, -4 },
{ -24155, 10, -4 },
{ -24471, 10, -4 },
{ -15709, 10, -4 },
{ 19022, 10, -4 },
{ 26877, 10, -4 },
{ 27122, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
10,
10,
13,
14,
16,
19,
20
},
aid2 {
9,
22,
23,
24,
13,
16,
19,
1,
20,
21,
21
}
}
}
}
}
},
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 { 497, 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 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 '00000371E07A30000400000000000000000000000001200000003C60
81000000160048C10000001E02000800000F3FE198463206830006008002204200000208002020
000888000E8B880D262287B11B867823A4C0118BB807B0F0F70FA000010000184000D000068000
348000000000000000'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 "(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,7,7a,13-hexa
hydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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 "(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,7,7a,13-hexa
hydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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 "(4R,4aR,7S,7aR,1
2bS)-7-chloro-3-methyl-2,4,4a,7,7a,13-hexahydro-1<
I>H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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 "(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,7,7a,13-hexa
hydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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 "(4R,4aR,7S,7aR,12bS)-7-chloranyl-3-methyl-2,4,4a,7,7a,13-h
exahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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 "(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,7,7a,13-hexa
hydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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/C17H18ClNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15
-13(20)5-2-9(14(15)17)8-12(10)19/h2-5,10-12,16,20H,6-8H2,1H3/t10-,11-,12+,16-,
17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "URUOTSLJEBANHA-ZFDIKFDDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "303.1026065"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H18ClNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "303.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C
4)Cl"
},
{
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 { 327, 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 "303.1026065"
}
},
count {
heavy-atom 21,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}