PC-Compounds ::= {
{
id {
id cid 34274
},
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
},
element {
cl,
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24
},
aid2 {
15,
17,
6,
22,
8,
11,
9,
12,
12,
31,
8,
9,
13,
10,
14,
15,
16,
12,
25,
26,
17,
27,
18,
28,
19,
20,
29,
18,
30,
21,
32,
21,
33,
34,
23,
35,
36,
24,
37,
38,
39
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 87342, 10, -4 },
{ 10269, 10, -3 },
{ 42358, 10, -4 },
{ 58481, 10, -4 },
{ 68231, 10, -4 },
{ 52246, 10, -4 },
{ 76049, 10, -4 },
{ 68231, 10, -4 },
{ 76049, 10, -4 },
{ 70456, 10, -4 },
{ 54142, 10, -4 },
{ 58481, 10, -4 },
{ 84988, 10, -4 },
{ 84988, 10, -4 },
{ 80012, 10, -4 },
{ 63125, 10, -4 },
{ 94049, 10, -4 },
{ 94049, 10, -4 },
{ 82237, 10, -4 },
{ 6535, 10, -3 },
{ 74906, 10, -4 },
{ 36123, 10, -4 },
{ 26235, 10, -4 },
{ 2, 10, 0 },
{ 49295, 10, -4 },
{ 49295, 10, -4 },
{ 84917, 10, -4 },
{ 84917, 10, -4 },
{ 57201, 10, -4 },
{ 99406, 10, -4 },
{ 54512, 10, -4 },
{ 88161, 10, -4 },
{ 60806, 10, -4 },
{ 76286, 10, -4 },
{ 34149, 10, -4 },
{ 41568, 10, -4 },
{ 2397, 10, -3 },
{ 13869, 10, -4 },
{ 22265, 10, -4 }
},
y {
{ 1163, 10, -3 },
{ 4742, 10, -4 },
{ -20837, 10, -4 },
{ 351, 10, -3 },
{ -16734, 10, -4 },
{ -22327, 10, -4 },
{ -499, 10, -4 },
{ 5735, 10, -4 },
{ -105, 10, -2 },
{ 15485, 10, -4 },
{ -5499, 10, -4 },
{ -14509, 10, -4 },
{ 4847, 10, -4 },
{ -15846, 10, -4 },
{ 18432, 10, -4 },
{ 22286, 10, -4 },
{ -291, 10, -4 },
{ -10708, 10, -4 },
{ 28182, 10, -4 },
{ 32036, 10, -4 },
{ 34983, 10, -4 },
{ -28655, 10, -4 },
{ -27165, 10, -4 },
{ -34983, 10, -4 },
{ -1634, 10, -4 },
{ -9365, 10, -4 },
{ 11047, 10, -4 },
{ -22046, 10, -4 },
{ 20459, 10, -4 },
{ -13828, 10, -4 },
{ -28099, 10, -4 },
{ 30009, 10, -4 },
{ 36253, 10, -4 },
{ 41028, 10, -4 },
{ -34532, 10, -4 },
{ -3162, 10, -3 },
{ -21394, 10, -4 },
{ -34059, 10, -4 },
{ -40755, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
10,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
9,
13,
14,
15,
16,
17,
18,
19,
20,
18,
21,
21
}
}
}
}
}
},
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 { 509, 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 3
},
{
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 5
},
{
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 '00000371C07B20000600000000000000000000000000000000003060
00000400000000014000001E02140000000C0AE1982631C082500000A003266264008200012007
002888003066980864A281939180200060900008C8071080C00E00004020000300000000804000
060000000000000000'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-allyloxy-7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepi
n-2-amine"
},
{
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 "7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodia
zepin-2-amine"
},
{
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 "7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine"
},
{
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 "7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodia
zepin-2-amine"
},
{
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 "7-chloranyl-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzo
diazepin-2-amine"
},
{
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 "allyloxy-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin
-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-
15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DTMPGSXFUXZBDK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "359.0592175"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H15Cl2N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCONC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl"
},
{
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 { 46, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "359.0592175"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}