PC-Compounds ::= {
{
id {
id cid 159594
},
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,
70,
71,
72,
73,
74,
75
},
element {
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
17,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
16,
50,
16,
22,
32,
18,
24,
32,
29,
37,
11,
12,
15,
18,
27,
28,
10,
11,
16,
38,
12,
13,
39,
14,
40,
41,
42,
17,
19,
20,
21,
18,
43,
44,
22,
45,
23,
46,
25,
47,
26,
48,
24,
24,
49,
29,
51,
29,
52,
30,
53,
54,
31,
55,
56,
33,
57,
58,
34,
59,
60,
61,
62,
35,
63,
64,
36,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 16,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 12,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 14,
bottom 9,
below 40,
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,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 77702, 10, -4 },
{ 6076, 10, -3 },
{ 116928, 10, -4 },
{ 82414, 10, -4 },
{ 116928, 10, -4 },
{ 25878, 10, -4 },
{ 70659, 10, -4 },
{ 68402, 10, -4 },
{ 7235, 10, -3 },
{ 81486, 10, -4 },
{ 65659, 10, -4 },
{ 8044, 10, -3 },
{ 90146, 10, -4 },
{ 55714, 10, -4 },
{ 66591, 10, -4 },
{ 70271, 10, -4 },
{ 98806, 10, -4 },
{ 72469, 10, -4 },
{ 90146, 10, -4 },
{ 51646, 10, -4 },
{ 49836, 10, -4 },
{ 107466, 10, -4 },
{ 98806, 10, -4 },
{ 107466, 10, -4 },
{ 41701, 10, -4 },
{ 3989, 10, -3 },
{ 7428, 10, -3 },
{ 58457, 10, -4 },
{ 35823, 10, -4 },
{ 70212, 10, -4 },
{ 54389, 10, -4 },
{ 122765, 10, -4 },
{ 7609, 10, -3 },
{ 44444, 10, -4 },
{ 72023, 10, -4 },
{ 40377, 10, -4 },
{ 2, 10, 0 },
{ 66361, 10, -4 },
{ 86685, 10, -4 },
{ 63437, 10, -4 },
{ 8664, 10, -3 },
{ 81088, 10, -4 },
{ 62284, 10, -4 },
{ 61451, 10, -4 },
{ 98806, 10, -4 },
{ 84776, 10, -4 },
{ 5529, 10, -3 },
{ 52357, 10, -4 },
{ 98806, 10, -4 },
{ 76413, 10, -4 },
{ 39179, 10, -4 },
{ 36246, 10, -4 },
{ 78587, 10, -4 },
{ 7942, 10, -3 },
{ 52441, 10, -4 },
{ 58889, 10, -4 },
{ 65906, 10, -4 },
{ 65072, 10, -4 },
{ 60405, 10, -4 },
{ 53957, 10, -4 },
{ 127373, 10, -4 },
{ 127373, 10, -4 },
{ 80397, 10, -4 },
{ 8123, 10, -3 },
{ 38428, 10, -4 },
{ 44876, 10, -4 },
{ 77687, 10, -4 },
{ 69501, 10, -4 },
{ 66359, 10, -4 },
{ 46041, 10, -4 },
{ 37855, 10, -4 },
{ 34713, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 }
},
y {
{ -43656, 10, -4 },
{ -40055, 10, -4 },
{ -25069, 10, -4 },
{ 5089, 10, -4 },
{ -41163, 10, -4 },
{ -23933, 10, -4 },
{ -11092, 10, -4 },
{ 15269, 10, -4 },
{ -27183, 10, -4 },
{ -23116, 10, -4 },
{ -19752, 10, -4 },
{ -13171, 10, -4 },
{ -28116, 10, -4 },
{ -20797, 10, -4 },
{ -1956, 10, -4 },
{ -36965, 10, -4 },
{ -23116, 10, -4 },
{ 6134, 10, -4 },
{ -38116, 10, -4 },
{ -29933, 10, -4 },
{ -12707, 10, -4 },
{ -28116, 10, -4 },
{ -43116, 10, -4 },
{ -38116, 10, -4 },
{ -30978, 10, -4 },
{ -13752, 10, -4 },
{ 2336, 10, -3 },
{ 16315, 10, -4 },
{ -22888, 10, -4 },
{ 32495, 10, -4 },
{ 2545, 10, -3 },
{ -33116, 10, -4 },
{ 40585, 10, -4 },
{ 26495, 10, -4 },
{ 49721, 10, -4 },
{ 35631, 10, -4 },
{ -15843, 10, -4 },
{ -28788, 10, -4 },
{ -19739, 10, -4 },
{ -2554, 10, -3 },
{ -13171, 10, -4 },
{ -7005, 10, -4 },
{ 2504, 10, -4 },
{ -5423, 10, -4 },
{ -16916, 10, -4 },
{ -41216, 10, -4 },
{ -34949, 10, -4 },
{ -7043, 10, -4 },
{ -49316, 10, -4 },
{ -49721, 10, -4 },
{ -36642, 10, -4 },
{ -8736, 10, -4 },
{ 189, 10, -2 },
{ 26827, 10, -4 },
{ 14815, 10, -4 },
{ 1013, 10, -3 },
{ 36955, 10, -4 },
{ 29028, 10, -4 },
{ 2695, 10, -3 },
{ 31635, 10, -4 },
{ -37263, 10, -4 },
{ -28969, 10, -4 },
{ 36125, 10, -4 },
{ 44052, 10, -4 },
{ 24996, 10, -4 },
{ 2031, 10, -3 },
{ 52242, 10, -4 },
{ 55385, 10, -4 },
{ 47199, 10, -4 },
{ 38153, 10, -4 },
{ 41295, 10, -4 },
{ 33109, 10, -4 },
{ -12199, 10, -4 },
{ -10827, 10, -4 },
{ -19487, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
13,
13,
14,
14,
17,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
16,
13,
14,
17,
19,
20,
21,
22,
23,
25,
26,
24,
24,
29,
29
}
}
}
}
}
},
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 { 734, 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 7
},
{
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 12
},
{
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 '00000371F07B38000000000000000000000000000001624000003060
00000000000048014000001E00000800000D2CC19807320E83000600880221D218008208002020
000888018E8C881D663A84B13BB4702A66C6118EA807BCD8F38EA0000100000040004000020000
008000000000000000'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 "(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-
oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid"
},
{
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 "(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-
oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid"
},
{
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 "(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1
-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid"
},
{
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 "(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-
oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid"
},
{
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 "(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-
oxidanylidene-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid"
},
{
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 "(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-
keto-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-2
3(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h
8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MOTJMGVDPWRKOC-QPVYNBJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "510.27298694"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H38N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "510.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(
C=C3)OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(
=O)O)C3=CC4=C(C=C3)OCO4"
},
{
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 { 885, 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 "510.27298694"
}
},
count {
heavy-atom 37,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}