PC-Compounds ::= {
{
id {
id cid 119357
},
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
},
element {
o,
o,
n,
n,
n,
n,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
26,
26,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35
},
aid2 {
23,
29,
9,
12,
15,
13,
16,
17,
18,
23,
59,
23,
24,
25,
27,
29,
67,
25,
34,
10,
13,
36,
11,
37,
38,
14,
39,
40,
14,
41,
42,
43,
44,
45,
46,
18,
47,
48,
19,
49,
50,
20,
51,
52,
53,
54,
21,
55,
56,
22,
57,
58,
60,
61,
62,
63,
64,
65,
26,
28,
27,
29,
30,
31,
32,
66,
33,
68,
35,
69,
33,
70,
71,
35,
72,
73
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 10,
bottom 13,
below 36,
parity any,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 6398, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63302, 10, -4 },
{ 54641, 10, -4 },
{ 49642, 10, -4 },
{ 38106, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71961, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63651, 10, -4 },
{ 45632, 10, -4 },
{ 65876, 10, -4 },
{ 43406, 10, -4 },
{ 71176, 10, -4 },
{ 59642, 10, -4 },
{ 75781, 10, -4 },
{ 33502, 10, -4 },
{ 81154, 10, -4 },
{ 83471, 10, -4 },
{ 28129, 10, -4 },
{ 25811, 10, -4 },
{ 63301, 10, -4 },
{ 57195, 10, -4 },
{ 61181, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 48101, 10, -4 },
{ 52086, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 352, 10, -2 },
{ 31214, 10, -4 },
{ 68671, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 69727, 10, -4 },
{ 46951, 10, -4 },
{ 77091, 10, -4 },
{ 32192, 10, -4 },
{ 85682, 10, -4 },
{ 89389, 10, -4 },
{ 23601, 10, -4 },
{ 19894, 10, -4 }
},
y {
{ 4542, 10, -4 },
{ 50458, 10, -4 },
{ -20458, 10, -4 },
{ -25458, 10, -4 },
{ 4542, 10, -4 },
{ 19542, 10, -4 },
{ 41448, 10, -4 },
{ 16679, 10, -4 },
{ -25458, 10, -4 },
{ -35458, 10, -4 },
{ -40458, 10, -4 },
{ -25458, 10, -4 },
{ -20458, 10, -4 },
{ -35458, 10, -4 },
{ -10458, 10, -4 },
{ -20458, 10, -4 },
{ -35458, 10, -4 },
{ -5458, 10, -4 },
{ -25458, 10, -4 },
{ -40458, 10, -4 },
{ -20458, 10, -4 },
{ -50458, 10, -4 },
{ 9542, 10, -4 },
{ 23881, 10, -4 },
{ 23881, 10, -4 },
{ 3363, 10, -3 },
{ 3363, 10, -3 },
{ 16679, 10, -4 },
{ 41448, 10, -4 },
{ 36853, 10, -4 },
{ 36854, 10, -4 },
{ 19672, 10, -4 },
{ 29827, 10, -4 },
{ 19673, 10, -4 },
{ 29828, 10, -4 },
{ -19258, 10, -4 },
{ -34382, 10, -4 },
{ -41284, 10, -4 },
{ -45208, 10, -4 },
{ -45208, 10, -4 },
{ -26535, 10, -4 },
{ -19632, 10, -4 },
{ -15709, 10, -4 },
{ -15709, 10, -4 },
{ -41284, 10, -4 },
{ -34382, 10, -4 },
{ -11535, 10, -4 },
{ -4632, 10, -4 },
{ -15708, 10, -4 },
{ -15708, 10, -4 },
{ -41284, 10, -4 },
{ -34382, 10, -4 },
{ -4381, 10, -4 },
{ -11284, 10, -4 },
{ -30207, 10, -4 },
{ -30207, 10, -4 },
{ -34632, 10, -4 },
{ -41534, 10, -4 },
{ 7642, 10, -4 },
{ -15088, 10, -4 },
{ -17358, 10, -4 },
{ -25827, 10, -4 },
{ -50458, 10, -4 },
{ -56658, 10, -4 },
{ -50458, 10, -4 },
{ 10651, 10, -4 },
{ 47034, 10, -4 },
{ 42913, 10, -4 },
{ 42914, 10, -4 },
{ 15438, 10, -4 },
{ 31678, 10, -4 },
{ 15438, 10, -4 },
{ 31678, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
24,
24,
25,
26,
27,
28,
30,
31,
32,
34
},
aid2 {
25,
34,
13,
26,
28,
27,
30,
31,
32,
33,
35,
33,
35
}
}
}
}
}
},
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 { 685, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 '00000371F07BB0000000000000000000000000000000000000003C58
8000058000000001C000001E00100000000C28C19A043FF093C81000A802377774008280293512
2009D8A13874D88860FAC0DD91942188689702C8C9E71888008E00000000000200000000000000
040000000000000000'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 "N-[2-[2-[(dipropylamino)methyl]-1-piperidyl]ethyl]-6-oxo-5
H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide"
},
{
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 "N-[2-[2-[(dipropylamino)methyl]-1-piperidinyl]ethyl]-6-oxo
-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide"
},
{
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 "N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl
]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide"
},
{
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 "N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo
-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide"
},
{
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 "N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxi
danylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide"
},
{
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 "N-[2-[2-[(dipropylamino)methyl]piperidino]ethyl]-6-keto-5H
-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(2
1)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,
11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MZDYABXXPZNUCT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "478.30562448"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H38N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4"
},
{
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 { 808, 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 "478.30562448"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}