PC-Compounds ::= {
{
id {
id cid 40911229
},
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
},
element {
cl,
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,
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,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29,
31,
31,
31
},
aid2 {
23,
18,
29,
17,
18,
30,
31,
30,
9,
10,
17,
11,
16,
36,
11,
15,
32,
13,
18,
33,
12,
13,
14,
34,
35,
16,
19,
21,
22,
20,
23,
24,
37,
25,
38,
26,
39,
27,
40,
41,
42,
25,
43,
44,
28,
45,
28,
46,
30,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 11,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 13,
bottom 18,
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
},
conformers {
{
x {
{ 96814, 10, -4 },
{ 70864, 10, -4 },
{ 83374, 10, -4 },
{ 8378, 10, -3 },
{ 85195, 10, -4 },
{ 68661, 10, -4 },
{ 70547, 10, -4 },
{ 45274, 10, -4 },
{ 63518, 10, -4 },
{ 67328, 10, -4 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 57123, 10, -4 },
{ 40274, 10, -4 },
{ 66498, 10, -4 },
{ 37183, 10, -4 },
{ 80321, 10, -4 },
{ 73991, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 76255, 10, -4 },
{ 59721, 10, -4 },
{ 8704, 10, -3 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 79235, 10, -4 },
{ 62701, 10, -4 },
{ 72458, 10, -4 },
{ 77527, 10, -4 },
{ 75438, 10, -4 },
{ 88175, 10, -4 },
{ 6957, 10, -3 },
{ 73395, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 45274, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 80456, 10, -4 },
{ 53672, 10, -4 },
{ 81795, 10, -4 },
{ 89385, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 85284, 10, -4 },
{ 58499, 10, -4 },
{ 72903, 10, -4 },
{ 81658, 10, -4 },
{ 8215, 10, -3 },
{ 94093, 10, -4 },
{ 90022, 10, -4 },
{ 82256, 10, -4 }
},
y {
{ -14816, 10, -4 },
{ -38506, 10, -4 },
{ -5, 10, -4 },
{ -26966, 10, -4 },
{ 36418, 10, -4 },
{ 41579, 10, -4 },
{ -11644, 10, -4 },
{ -402, 10, -4 },
{ -3957, 10, -4 },
{ -2155, 10, -3 },
{ -628, 10, -3 },
{ -1579, 10, -3 },
{ -23638, 10, -4 },
{ -1579, 10, -3 },
{ 5589, 10, -4 },
{ -628, 10, -3 },
{ -9527, 10, -4 },
{ -29008, 10, -4 },
{ -23638, 10, -4 },
{ -3957, 10, -4 },
{ 7781, 10, -4 },
{ 12942, 10, -4 },
{ -16933, 10, -4 },
{ -2155, 10, -3 },
{ -11644, 10, -4 },
{ 17326, 10, -4 },
{ 22488, 10, -4 },
{ 2468, 10, -3 },
{ -45963, 10, -4 },
{ 34226, 10, -4 },
{ 45963, 10, -4 },
{ -261, 10, -3 },
{ -20273, 10, -4 },
{ -26855, 10, -4 },
{ -2941, 10, -3 },
{ 5798, 10, -4 },
{ -29512, 10, -4 },
{ 1961, 10, -4 },
{ 3221, 10, -4 },
{ 11583, 10, -4 },
{ -20238, 10, -4 },
{ -22672, 10, -4 },
{ -26174, 10, -4 },
{ -10332, 10, -4 },
{ 18686, 10, -4 },
{ 27047, 10, -4 },
{ -50094, 10, -4 },
{ -50587, 10, -4 },
{ -41832, 10, -4 },
{ 44116, 10, -4 },
{ 51882, 10, -4 },
{ 47811, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
12,
14,
14,
15,
15,
16,
19,
20,
21,
22,
24,
26,
27
},
aid2 {
11,
16,
15,
18,
12,
14,
16,
19,
21,
22,
20,
24,
25,
26,
27,
25,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 696, 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 "2021.05.07"
},
value ival 5
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B38000400000000000000000000000001600000003C60
8000000000005801F400001E02100000000C2BC19E4632C8F3C99400A80325F25C008280202502
20089921B86CD84A66F2C0B5B9D5310864D601D8E98798D9F39EC0000000000200008000000000
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 "methyl
(1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyri
do[3,4-b]indole-3-carboxylate"
},
{
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 "(1R,3S)-2-(2-chloro-1-oxoethyl)-1-(4-methoxycarbonylphenyl
)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid methyl ester"
},
{
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 "methyl
(1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-
tetrahydropyrido[3,4-b]indole-3-carboxylate"
},
{
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 "methyl
(1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyri
do[3,4-b]indole-3-carboxylate"
},
{
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 "methyl
(1R,3S)-2-(2-chloranylethanoyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydr
opyrido[3,4-b]indole-3-carboxylate"
},
{
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 "(1R,3S)-1-(4-carbomethoxyphenyl)-2-(2-chloroacetyl)-1,3,4,
9-tetrahydro-beta-carboline-3-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-
16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,1
1-12H2,1-2H3/t18-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TXJZRSRTYPUYRW-GHTZIAJQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "440.1138995"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H21ClN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC
=C24"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)[C@@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)
NC4=CC=CC=C24"
},
{
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 { 887, 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 "440.1138995"
}
},
count {
heavy-atom 31,
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
}
}
}