PC-Compounds ::= {
{
id {
id cid 154413
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
element {
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
6,
13,
29,
32,
25,
34,
20,
21,
26,
6,
7,
9,
35,
11,
12,
8,
10,
36,
13,
14,
15,
16,
18,
19,
37,
38,
39,
40,
41,
42,
17,
24,
43,
30,
44,
31,
45,
25,
46,
27,
47,
28,
48,
22,
49,
50,
23,
51,
52,
23,
53,
54,
55,
56,
25,
57,
32,
58,
59,
29,
60,
29,
61,
33,
62,
33,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 10,
bottom 8,
below 36,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 2868, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 77641, 10, -4 },
{ 82641, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 37525, 10, -4 },
{ 45615, 10, -4 },
{ 30833, 10, -4 },
{ 35834, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 5532, 10, -3 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 6935, 10, -3 },
{ 72272, 10, -4 },
{ 80741, 10, -4 },
{ 8301, 10, -3 },
{ 82641, 10, -4 },
{ 88841, 10, -4 },
{ 82641, 10, -4 },
{ 46453, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 46453, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 32509, 10, -4 },
{ 40625, 10, -4 },
{ 51815, 10, -4 },
{ 46263, 10, -4 },
{ 25818, 10, -4 },
{ 26685, 10, -4 },
{ 37749, 10, -4 },
{ 3017, 10, -3 },
{ 31963, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 103991, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -44182, 10, -4 },
{ 15818, 10, -4 },
{ -44424, 10, -4 },
{ 35818, 10, -4 },
{ -29182, 10, -4 },
{ -39182, 10, -4 },
{ -24182, 10, -4 },
{ -29182, 10, -4 },
{ -24182, 10, -4 },
{ -14182, 10, -4 },
{ -47842, 10, -4 },
{ -39182, 10, -4 },
{ -39182, 10, -4 },
{ -23835, 10, -4 },
{ -29182, 10, -4 },
{ -14182, 10, -4 },
{ -44529, 10, -4 },
{ -9182, 10, -4 },
{ -9182, 10, -4 },
{ 31751, 10, -4 },
{ 45763, 10, -4 },
{ 39182, 10, -4 },
{ 47842, 10, -4 },
{ -28974, 10, -4 },
{ -3939, 10, -3 },
{ 30818, 10, -4 },
{ 818, 10, -4 },
{ 818, 10, -4 },
{ 5818, 10, -4 },
{ -24182, 10, -4 },
{ -9182, 10, -4 },
{ 20818, 10, -4 },
{ -14182, 10, -4 },
{ -39457, 10, -4 },
{ -22982, 10, -4 },
{ -21082, 10, -4 },
{ -50942, 10, -4 },
{ -53212, 10, -4 },
{ -44742, 10, -4 },
{ -45382, 10, -4 },
{ -39182, 10, -4 },
{ -32982, 10, -4 },
{ -17636, 10, -4 },
{ -35382, 10, -4 },
{ -11082, 10, -4 },
{ -50728, 10, -4 },
{ -12282, 10, -4 },
{ -12282, 10, -4 },
{ 28106, 10, -4 },
{ 26381, 10, -4 },
{ 45763, 10, -4 },
{ 51929, 10, -4 },
{ 42826, 10, -4 },
{ 34574, 10, -4 },
{ 53739, 10, -4 },
{ 50364, 10, -4 },
{ -25853, 10, -4 },
{ 29741, 10, -4 },
{ 36644, 10, -4 },
{ 3918, 10, -4 },
{ 3918, 10, -4 },
{ -27282, 10, -4 },
{ -2982, 10, -4 },
{ 21895, 10, -4 },
{ 14992, 10, -4 },
{ -11082, 10, -4 },
{ -34076, 10, -4 },
{ -36378, 10, -4 },
{ -44838, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
8,
8,
9,
9,
10,
10,
13,
14,
15,
16,
17,
18,
19,
24,
27,
28,
30,
31
},
aid2 {
9,
10,
13,
14,
15,
16,
18,
19,
17,
24,
30,
31,
25,
27,
28,
25,
29,
29,
33,
33
}
}
}
}
}
},
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 { 619, 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 4
},
{
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 7
},
{
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 '00000371F07A30000000000000000000000000000001600000003460
C1000000000000915000001E00000000000D44E198063206830004008002204200000208002020
000888000E08880E272284B11A873820A5C01598A80780E0FC0EA0000008000800004000001000
100000000000000000'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 "1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-chroman-4
-yl]phenoxy]ethyl]pyrrolidine"
},
{
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 "1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihyd
ro-2H-1-benzopyran-4-yl]phenoxy]ethyl]pyrrolidine"
},
{
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 "1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-ph
enyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine"
},
{
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 "1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihyd
rochromen-4-yl]phenoxy]ethyl]pyrrolidine"
},
{
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 "1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihyd
rochromen-4-yl]phenoxy]ethyl]pyrrolidine"
},
{
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 "1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-chroman-4
-yl]phenoxy]ethyl]pyrrolidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15
-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-1
6,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XZEUAXYWNKYKPL-URLMMPGGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 62, 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 "457.26169398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H35NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "457.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=
CC=C5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCC
C4)C5=CC=CC=C5)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 { 309, 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 "457.26169398"
}
},
count {
heavy-atom 34,
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
}
}
}