PC-Compounds ::= {
{
id {
id cid 60189409
},
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
},
element {
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
15,
17,
47,
25,
28,
7,
11,
15,
9,
16,
41,
7,
8,
9,
29,
14,
30,
11,
31,
32,
17,
33,
12,
13,
15,
34,
35,
36,
13,
37,
38,
39,
40,
16,
18,
19,
42,
43,
20,
44,
21,
45,
21,
22,
46,
23,
24,
25,
48,
26,
49,
27,
27,
50,
51,
52,
53,
54
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 6,
bottom 17,
below 33,
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,
54
},
conformers {
{
x {
{ 45969, 10, -4 },
{ 6918, 10, -3 },
{ 86544, 10, -4 },
{ 42397, 10, -4 },
{ 6918, 10, -3 },
{ 51859, 10, -4 },
{ 51859, 10, -4 },
{ 42397, 10, -4 },
{ 60519, 10, -4 },
{ 29505, 10, -4 },
{ 36561, 10, -4 },
{ 22062, 10, -4 },
{ 2, 10, 0 },
{ 60519, 10, -4 },
{ 3929, 10, -3 },
{ 6918, 10, -3 },
{ 60519, 10, -4 },
{ 60359, 10, -4 },
{ 7828, 10, -3 },
{ 69339, 10, -4 },
{ 7836, 10, -3 },
{ 69301, 10, -4 },
{ 77942, 10, -4 },
{ 60621, 10, -4 },
{ 77903, 10, -4 },
{ 60583, 10, -4 },
{ 69224, 10, -4 },
{ 86505, 10, -4 },
{ 5096, 10, -3 },
{ 5096, 10, -3 },
{ 37023, 10, -4 },
{ 44907, 10, -4 },
{ 65889, 10, -4 },
{ 2984, 10, -3 },
{ 31952, 10, -4 },
{ 31952, 10, -4 },
{ 25339, 10, -4 },
{ 1631, 10, -3 },
{ 13803, 10, -4 },
{ 20873, 10, -4 },
{ 74549, 10, -4 },
{ 54414, 10, -4 },
{ 58399, 10, -4 },
{ 54954, 10, -4 },
{ 83613, 10, -4 },
{ 83741, 10, -4 },
{ 6918, 10, -3 },
{ 83323, 10, -4 },
{ 55264, 10, -4 },
{ 55201, 10, -4 },
{ 692, 10, -2 },
{ 92705, 10, -4 },
{ 86481, 10, -4 },
{ 80305, 10, -4 }
},
y {
{ 7716, 10, -4 },
{ -4228, 10, -3 },
{ 3848, 10, -3 },
{ -9232, 10, -4 },
{ -2228, 10, -3 },
{ -2228, 10, -3 },
{ -1228, 10, -3 },
{ -25327, 10, -4 },
{ -2728, 10, -3 },
{ 2335, 10, -4 },
{ -1728, 10, -3 },
{ 9014, 10, -4 },
{ -771, 10, -4 },
{ -728, 10, -3 },
{ 273, 10, -4 },
{ -1228, 10, -3 },
{ -3728, 10, -3 },
{ 3136, 10, -4 },
{ -7211, 10, -4 },
{ 8413, 10, -4 },
{ 3205, 10, -4 },
{ 18413, 10, -4 },
{ 23446, 10, -4 },
{ 2338, 10, -3 },
{ 33446, 10, -4 },
{ 3338, 10, -3 },
{ 38413, 10, -4 },
{ 4848, 10, -3 },
{ -30732, 10, -4 },
{ -3827, 10, -4 },
{ -28419, 10, -4 },
{ -30996, 10, -4 },
{ -3038, 10, -3 },
{ -3856, 10, -4 },
{ -13132, 10, -4 },
{ -21427, 10, -4 },
{ 14277, 10, -4 },
{ 11326, 10, -4 },
{ -566, 10, -4 },
{ -691, 10, -3 },
{ -2538, 10, -3 },
{ -36203, 10, -4 },
{ -43106, 10, -4 },
{ 6173, 10, -4 },
{ -10373, 10, -4 },
{ 6284, 10, -4 },
{ -4848, 10, -3 },
{ 20367, 10, -4 },
{ 20259, 10, -4 },
{ 36459, 10, -4 },
{ 44613, 10, -4 },
{ 48503, 10, -4 },
{ 5468, 10, -3 },
{ 48456, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
14,
14,
16,
18,
19,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
29,
30,
17,
16,
18,
19,
20,
21,
21,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 58, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000018000001600000003C60
80000000000058B14000001E00100800000D2CE1980632C683C006008802255250008208002122
000888810E6C880E3632C4F19B84702864D611D8E807B0D0F20E88000300000200001000060000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4S,9bS)-4-(hydrox
ymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-
c]quinolin-1-yl]-cyclopropylmethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,4S,9bS)-8-(3-methoxyphenyl)-4-methylol-2,3,3a,4,5,9b
-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H26N2O3/c1-28-17-4-2-3-15(11-17)16-7-8-20-19(1
2-16)22-18(21(13-26)24-20)9-10-25(22)23(27)14-5-6-14/h2-4,7-8,11-12,14,18,21-2
2,24,26H,5-6,9-10,13H2,1H3/t18-,21+,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WTDKBUHNBUIAHQ-BWAGFHJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)C5CC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(
=O)C5CC5)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 618, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.19434270"
}
},
count {
heavy-atom 28,
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
}
}
}