PC-Compounds ::= {
{
id {
id cid 107930
},
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
},
element {
cl,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21
},
aid2 {
22,
20,
42,
4,
11,
14,
5,
6,
23,
7,
8,
24,
9,
25,
26,
10,
15,
13,
16,
10,
27,
28,
17,
12,
29,
30,
13,
31,
32,
18,
33,
34,
35,
19,
36,
20,
37,
21,
38,
22,
39,
21,
40,
22,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 6,
bottom 5,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 7,
below 24,
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
},
conformers {
{
x {
{ 21374, 10, -4 },
{ 25932, 10, -4 },
{ 70983, 10, -4 },
{ 68758, 10, -4 },
{ 59748, 10, -4 },
{ 77453, 10, -4 },
{ 5881, 10, -3 },
{ 50738, 10, -4 },
{ 76755, 10, -4 },
{ 6737, 10, -3 },
{ 64748, 10, -4 },
{ 54748, 10, -4 },
{ 48513, 10, -4 },
{ 80732, 10, -4 },
{ 48928, 10, -4 },
{ 43213, 10, -4 },
{ 66643, 10, -4 },
{ 38608, 10, -4 },
{ 4795, 10, -3 },
{ 33236, 10, -4 },
{ 56868, 10, -4 },
{ 30918, 10, -4 },
{ 76646, 10, -4 },
{ 52354, 10, -4 },
{ 83477, 10, -4 },
{ 79931, 10, -4 },
{ 7845, 10, -3 },
{ 82921, 10, -4 },
{ 70334, 10, -4 },
{ 63368, 10, -4 },
{ 56128, 10, -4 },
{ 49162, 10, -4 },
{ 82112, 10, -4 },
{ 86777, 10, -4 },
{ 79352, 10, -4 },
{ 43873, 10, -4 },
{ 44662, 10, -4 },
{ 71779, 10, -4 },
{ 37298, 10, -4 },
{ 42334, 10, -4 },
{ 5638, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 18237, 10, -4 },
{ -1732, 10, -4 },
{ 19055, 10, -4 },
{ 9306, 10, -4 },
{ 4967, 10, -4 },
{ 3572, 10, -4 },
{ -5407, 10, -4 },
{ 9306, 10, -4 },
{ -6821, 10, -4 },
{ -11341, 10, -4 },
{ 26874, 10, -4 },
{ 26874, 10, -4 },
{ 19055, 10, -4 },
{ 21281, 10, -4 },
{ -9887, 10, -4 },
{ 2104, 10, -4 },
{ -22166, 10, -4 },
{ 22279, 10, -4 },
{ -20693, 10, -4 },
{ 5098, 10, -4 },
{ -26874, 10, -4 },
{ 15253, 10, -4 },
{ 12472, 10, -4 },
{ 774, 10, -4 },
{ 2104, 10, -4 },
{ 9255, 10, -4 },
{ -12785, 10, -4 },
{ -6172, 10, -4 },
{ 29564, 10, -4 },
{ 32918, 10, -4 },
{ 32918, 10, -4 },
{ 29564, 10, -4 },
{ 15236, 10, -4 },
{ 2266, 10, -3 },
{ 27325, 10, -4 },
{ -6296, 10, -4 },
{ -3924, 10, -4 },
{ -25639, 10, -4 },
{ 28339, 10, -4 },
{ -23318, 10, -4 },
{ -33054, 10, -4 },
{ 72, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
7,
8,
8,
10,
13,
15,
16,
17,
18,
19,
20
},
aid2 {
23,
24,
10,
15,
13,
16,
17,
18,
19,
20,
21,
22,
21,
22
}
}
}
}
}
},
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 { 403, 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 2
},
{
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 '00000371E07A20000400000000000000000000000000000000003060
C0000580000000C14000001E02000800000D2EC198243206830002008002204200000200002025
400888000E0B8808262283931384700024C01188980790D0F30EA400012000100800580006C000
241000000000000000'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 "(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaph
tho[1,2-a][3]benzazepin-12-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 "(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaph
tho[1,2-a][3]benzazepin-12-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 "(6aS,13bR)-11-chloro-7-methyl-
5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-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 "(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaph
tho[1,2-a][3]benzazepin-12-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 "(6aS,13bR)-11-chloranyl-7-methyl-5,6,6a,8,9,13b-hexahydron
aphtho[1,2-a][3]benzazepin-12-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 "(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaph
tho[1,2-a][3]benzazepin-12-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/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)1
9-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,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 "DMJWENQHWZZWDF-PKOBYXMFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "313.1233420"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20ClNO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C(C=C2C3C1CCC4=CC=CC=C34)O)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)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 { 235, 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 "313.1233420"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}