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RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
1.8209 1.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
7 2 1 0
12 2 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-474
> <SMILES_RDKIT_2019.09.2> (1)
NC12NC(=O)NC1(N)NC(=O)N2
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C4H8N6O2/c5-3-4(6,8-1(11)7-3)10-2(12)9-3/h5-6H2,(H2,7,8,11)(H2,9,10,12)
> <SUBSTANCE_SYNONYM> (1)
3a,6a-Diaminotetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
> <SUBSTANCE_COMMENT> (1)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
14 16 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
10 2 1 0
9 4 1 0
14 4 1 0
M END
> <DATASOURCE_REGID> (2)
UALIB-475
> <SMILES_RDKIT_2019.09.2> (2)
O=C1NC23NC(=O)NC2(N1)NC(=O)N3
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C5H6N6O3/c12-1-6-4-5(7-1,9-2(13)8-4)11-3(14)10-4/h(H2,6,7,12)(H2,8,9,13)(H2,10,11,14)
> <SUBSTANCE_SYNONYM> (2)
2,4,6,8,9,11-Hexaazatricyclo[3.3.3.0(1,5)]undecane-3,7,10-trione
> <SUBSTANCE_COMMENT> (2)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -4.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 -4.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
14 2 1 0
14 7 1 0
19 7 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-476
> <SMILES_RDKIT_2019.09.2> (3)
CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=O)N3C
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C11H18N6O3/c1-12-7(18)13(2)11-10(12,14(3)8(19)16(11)5)15(4)9(20)17(11)6/h1-6H3
> <SUBSTANCE_SYNONYM> (3)
2,4,6,8,9,11-Hexamethyl 2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5)]undecane-3,7,10-trione
> <SUBSTANCE_COMMENT> (3)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -4.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 -4.5365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
14 2 1 0
14 7 1 0
19 7 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-477
> <SMILES_RDKIT_2019.09.2> (4)
CN1C(=S)N(C)C23N(C)C(=S)N(C)C12N(C)C(=S)N3C
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C11H18N6S3/c1-12-7(18)13(2)11-10(12,14(3)8(19)16(11)5)15(4)9(20)17(11)6/h1-6H3
> <SUBSTANCE_SYNONYM> (4)
2,4,6,8,9,11-Hexamethyl-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5)]undecane-3,7,10-trithione
> <SUBSTANCE_COMMENT> (4)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
38 37 0 0 0 0 0 0 0 0999 V2000
1.5000 5.1860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.1860 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
-1.5000 5.1860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.6860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 0.0000 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
4.5260 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 9.1860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.1860 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
-1.5000 9.1860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 10.6860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.6860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.8405 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.8405 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7433 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
30 18 1 0
29 21 1 0
37 21 1 0
M CHG 6 2 -1 7 -1 12 -1 18 1 24 1 34 1
M END
> <DATASOURCE_REGID> (5)
UALIB-478
> <SMILES_RDKIT_2019.09.2> (5)
CS[C+]1N(C)C23N(C)[C+](SC)N(C)C2(N1C)N(C)[C+](SC)N3C.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C14H27N6S3.3BF4/c1-15-10(21-7)16(2)14-13(15,17(3)11(22-8)19(14)5)18(4)12(23-9)20(14)6;3*2-1(3,4)5/h1-9H3;;;/q+3;3*-1
> <SUBSTANCE_SYNONYM> (5)
2,4,6,8,9,11-Hexamethyl-3,7,10-tris(methylsulfanyl)-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5)]-undec-3,7,10-tris(ylium) tri(tetrafluoroborate)
> <SUBSTANCE_COMMENT> (5)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
12 2 1 0
12 6 1 0
16 6 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-479
> <SMILES_RDKIT_2019.09.2> (6)
CN1CN(C)C23N(C)CN(C)C12N(C)CN3C
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C11H24N6/c1-12-7-13(2)11-10(12,14(3)8-16(11)5)15(4)9-17(11)6/h7-9H2,1-6H3
> <SUBSTANCE_SYNONYM> (6)
2,4,6,8,9,11-Hexamethyl-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5)]undecane
> <SUBSTANCE_COMMENT> (6)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
3.7760 0.0000 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8578 2.6401 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -4.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 -4.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
15 3 1 0
15 8 1 0
20 8 1 0
M CHG 2 1 -1 4 1
M END
> <DATASOURCE_REGID> (7)
UALIB-480
> <SMILES_RDKIT_2019.09.2> (7)
CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)[C+](Cl)N3C.[Cl-]
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C11H18ClN6O2.ClH/c1-13-7(12)14(2)11-10(13,15(3)8(19)17(11)5)16(4)9(20)18(11)6;/h1-6H3;1H/q+1;/p-1
> <SUBSTANCE_SYNONYM> (7)
3-Chloro-2,4,6,8,9,11-hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5) ]-undec-3-ylium chloride
> <SUBSTANCE_COMMENT> (7)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
38 43 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -4.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -7.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -8.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -9.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -8.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 -10.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -7.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -6.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -5.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 -4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 -3.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 -5.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -5.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -4.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
17 20 2 3
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
30 37 1 0
37 38 1 0
14 2 1 0
37 20 1 0
14 7 1 0
30 23 1 0
18 7 1 0
35 23 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-481
> <SMILES_RDKIT_2019.09.2> (8)
CN1C(=O)N(C)C23N(C)C(=O)N(C)C12N(C)C(=C1N(C)C24N(C)C(=O)N(C)C2(N(C)C(=O)N4C)N1C)N3C
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C22H36N12O4/c1-23-13(24(2)20-19(23,27(5)15(35)29(20)7)28(6)16(36)30(20)8)14-25(3)21-22(26(14)4,33(11)17(37)31(21)9)34(12)18(38)32(21)10/h1-12H3
> <SUBSTANCE_SYNONYM> (8)
10-(2,4,6,8,9,11-Hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5)]undec-3-ylidene)-2,4,6,8,9,11-hexamethyl-2,4,6,8,9,11-hexaazatricycloc{3.3.3.0(1,5)]undecane-3,7-dioxo
> <SUBSTANCE_COMMENT> (8)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -4.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 -4.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
13 2 1 0
13 6 1 0
18 6 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-482
> <SMILES_RDKIT_2019.09.2> (9)
CN1CN(C)C23N(C)C(=O)N(C)C12N(C)C(=O)N3C
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C11H20N6O2/c1-12-7-13(2)11-10(12,14(3)8(18)16(11)5)15(4)9(19)17(11)6/h7H2,1-6H3
> <SUBSTANCE_SYNONYM> (9)
2,4,6,8,9,11-Hexamethyl-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0(1,5)]undecane-3,7-dione
> <SUBSTANCE_COMMENT> (9)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
0.0000 3.6860 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
13 2 1 0
12 5 1 0
19 5 1 0
M CHG 2 1 -1 2 1
M END
> <DATASOURCE_REGID> (10)
UALIB-483
> <SMILES_RDKIT_2019.09.2> (10)
CN1[CH+]N(C)C23N(C)C(=O)N(C)C12N(C)C(=O)N3C.[Cl-]
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C11H19N6O2.ClH/c1-12-7-13(2)11-10(12,14(3)8(18)16(11)5)15(4)9(19)17(11)6;/h7H,1-6H3;1H/q+1;/p-1
> <SUBSTANCE_SYNONYM> (10)
2,4,6,8,9,11-Hexamethyl-7,10-dioxo-2,4,6,8,9,11-hexaazatricyclo[3.3.3.0 (1,5)]-undec-3-ylium chloride
> <SUBSTANCE_COMMENT> (10)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 1.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 2.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 3.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -4.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -1.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 -6.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
5 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
18 1 1 0
26 21 1 0
18 5 1 0
13 8 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-484
> <SMILES_RDKIT_2019.09.2> (11)
O=C1NC2(/N=C\C3=CC=CC=C3)NC(=O)NC2(/N=C\C2=CC=CC=C2)N1
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C18H16N6O2/c25-15-21-17(19-11-13-7-3-1-4-8-13)18(23-15,24-16(26)22-17)20-12-14-9-5-2-6-10-14/h1-12H,(H2,21,23,25)(H2,22,24,26)/b19-11-,20-12-
> <SUBSTANCE_SYNONYM> (11)
3a,6a-Bis[(phenylmethylidene)amino]-tetrahydroimidazo[4,5-d]imidazoline-2,5-dione
> <SUBSTANCE_COMMENT> (11)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
38 41 0 0 0 0 0 0 0 0999 V2000
5.0260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 2.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 2.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 3.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1640 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6640 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -4.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4510 -5.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -5.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -1.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 -6.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
7 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
11 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
20 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
26 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
30 4 1 0
38 33 1 0
30 11 1 0
19 14 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-485
> <SMILES_RDKIT_2019.09.2> (12)
C=CCN1C(=O)N(CC=C)C2(/N=C\C3=CC=CC=C3)N(CC=C)C(=O)N(CC=C)C12/N=C\C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C30H32N6O2/c1-5-19-33-27(37)34(20-6-2)30(32-24-26-17-13-10-14-18-26)29(33,31-23-25-15-11-9-12-16-25)35(21-7-3)28(38)36(30)22-8-4/h5-18,23-24H,1-4,19-22H2/b31-23-,32-24-
> <SUBSTANCE_SYNONYM> (12)
3a,6a-Bis[(phenylmethylidene)amino]-1,3,4,6-tetrakis(allyl)-tetrahydroimidazo[4,5-d]-imidazoline-2,5-dione
> <SUBSTANCE_COMMENT> (12)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
34 39 0 0 0 0 0 0 0 0999 V2000
3.3411 2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 1.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 -1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8400 3.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1209 6.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 6.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 3.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 2.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 4.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 5.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 6.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6335 6.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5438 5.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 2.2748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 -3.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 -2.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
17 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
16 2 1 0
25 20 1 0
34 29 1 0
26 3 1 0
26 8 1 0
17 11 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-486
> <SMILES_RDKIT_2019.09.2> (13)
O=C1N2CC=CCN3C(=O)N4CC=CCN1C4(/N=C\C1=CC=CC=C1)C23/N=C\C1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C26H24N6O2/c33-23-29-15-7-8-16-30-24(34)32-18-10-9-17-31(23)26(32,28-20-22-13-5-2-6-14-22)25(29,30)27-19-21-11-3-1-4-12-21/h1-14,19-20H,15-18H2/b27-19-,28-20-
> <SUBSTANCE_SYNONYM> (13)
3a,6a-Bis[(phenylmethylidene)amino]-1,6,8,13-tetraazatetracyclo[11.2.1.0 (6,15) .0 (8,14)]hexadeca-3,10-diene-7,16-dione
> <SUBSTANCE_COMMENT> (13)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (13)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
20 23 0 0 0 0 0 0 0 0999 V2000
0.2091 2.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.0777 1.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2218 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 3.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
16 19 1 0
19 20 1 0
8 2 1 0
19 11 1 0
19 2 1 0
17 3 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-487
> <SMILES_RDKIT_2019.09.2> (14)
NC12N3CC=CCN1C(=O)N1CC=CCN(C3=O)C12N
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C12H16N6O2/c13-11-12(14)17-7-3-4-8-18(12)10(20)16(11)6-2-1-5-15(11)9(17)19/h1-4H,5-8,13-14H2
> <SUBSTANCE_SYNONYM> (14)
3a,6a-Diamino-1,6,8,13-tetraazatetracyclo[11.2.1.0 (6,15) .0 (8,14) ]hexadeca-3,10-diene-7,16-dione
> <SUBSTANCE_COMMENT> (14)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (14)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
22 26 0 0 0 0 0 0 0 0999 V2000
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1.0777 1.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3971 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 5.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 6.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 5.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 4.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 2.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
18 21 1 0
21 22 1 0
22 2 1 0
10 4 1 0
21 13 1 0
21 4 1 0
19 5 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-488
> <SMILES_RDKIT_2019.09.2> (15)
O=C1NC23N4CC=CCN2C(=O)N2CC=CCN(C4=O)C23N1
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C13H14N6O3/c20-9-14-12-13(15-9)18-7-3-4-8-19(13)11(22)17(12)6-2-1-5-16(12)10(18)21/h1-4H,5-8H2,(H2,14,15,20)
> <SUBSTANCE_SYNONYM> (15)
1,6,8,13,15,17-Hexaazapentacyclo[11.5.1.0 (6,18). 0 (8,14) .0 (14,18) ]nonadeca-3,10-diene-7,16,19-trione
> <SUBSTANCE_COMMENT> (15)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (15)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
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0.1937 5.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0300 4.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 14 1 0
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19 20 1 0
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20 22 1 0
22 23 1 0
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25 26 1 0
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28 29 2 0
27 30 1 0
30 5 1 0
19 13 1 0
30 22 1 0
30 13 1 0
28 14 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-489
> <SMILES_RDKIT_2019.09.2> (16)
O=C1N2CC=CCN3C(=O)N4CC=CCN1C41N(C(=O)CCl)C(=O)N(C(=O)CCl)C231
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/C17H16Cl2N6O5/c18-9-11(26)24-15(30)25(12(27)10-19)17-16(24)20-5-1-2-6-21(16)14(29)23(17)8-4-3-7-22(17)13(20)28/h1-4H,5-10H2
> <SUBSTANCE_SYNONYM> (16)
15,17-bis(2-chloroacetyl)-1,6,8,13,15,17-hexaazapentacyclo[11.5.1.0 (6,18). 0 (8,14) .0 (14,18)]nonadeca-3,10-diene-7,16,19-trione
> <SUBSTANCE_COMMENT> (16)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (16)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
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2.0491 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0777 1.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3971 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4291 5.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2218 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 2.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 5.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 6.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0
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14 16 1 0
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19 20 1 0
20 21 1 0
21 22 1 0
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21 24 1 0
24 25 1 0
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26 27 1 0
27 28 3 0
25 2 1 0
13 7 1 0
24 16 1 0
24 7 1 0
22 8 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-490
> <SMILES_RDKIT_2019.09.2> (17)
N#CCN1C(=O)N(CC#N)C23N4CC=CCN2C(=O)N2CC=CCN(C4=O)C123
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C17H16N8O3/c18-5-11-24-15(28)25(12-6-19)17-16(24)20-7-1-2-8-21(16)14(27)23(17)10-4-3-9-22(17)13(20)26/h1-4H,7-12H2
> <SUBSTANCE_SYNONYM> (17)
15,17-Bis(cyanomethyl)-1,6,8,13,15,17-hexaazapentacyclo[11.5.1.0 (6,18). 0 (8,14) .0 (14,18)]nonadeca-3,10-diene-7,16,19-trione
> <SUBSTANCE_COMMENT> (17)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (17)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
1.3905 7.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 6.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2218 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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23 24 1 0
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25 28 1 0
28 4 1 0
17 11 1 0
28 20 1 0
28 11 1 0
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M END
> <DATASOURCE_REGID> (18)
UALIB-491
> <SMILES_RDKIT_2019.09.2> (18)
C=CCN1C(=O)N(CC=C)C23N4CC=CCN2C(=O)N2CC=CCN(C4=O)C123
> <INCHI_1.05_RDKIT_2019.09.2> (18)
InChI=1S/C19H22N6O3/c1-3-9-20-15(26)21(10-4-2)19-18(20)22-11-5-6-12-23(18)17(28)25(19)14-8-7-13-24(19)16(22)27/h3-8H,1-2,9-14H2
> <SUBSTANCE_SYNONYM> (18)
15,17-Bis(allyl)-1,6,8,13,15,17-hexaazapentacyclo[11.5.1.0 (6,18). 0 (8,14) .0 (14,18) ]nonadeca-3,10-diene-7,16,19-trione
> <SUBSTANCE_COMMENT> (18)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (18)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
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M END
> <DATASOURCE_REGID> (19)
UALIB-492
> <SMILES_RDKIT_2019.09.2> (19)
O=C1NC2NC(=O)NC2N1
> <INCHI_1.05_RDKIT_2019.09.2> (19)
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)
> <SUBSTANCE_SYNONYM> (19)
Octahydroimidazo[4,5-d]imidazolidine-2,5-dione
> <SUBSTANCE_COMMENT> (19)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (19)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
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21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
23 53 1 0
53 54 2 0
18 55 1 0
55 56 2 0
13 57 1 0
57 58 2 0
8 59 1 0
59 60 2 0
25 2 1 0
50 26 1 0
27 3 1 0
51 28 1 0
59 5 1 0
30 6 1 0
33 7 1 0
57 10 1 0
35 11 1 0
38 12 1 0
55 15 1 0
40 16 1 0
43 17 1 0
53 20 1 0
45 21 1 0
48 22 1 0
M END
> <DATASOURCE_REGID> (20)
UALIB-493
> <SMILES_RDKIT_2019.09.2> (20)
O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11
> <INCHI_1.05_RDKIT_2019.09.2> (20)
InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2
> <SUBSTANCE_SYNONYM> (20)
Cucurbit[n]uril a
> <SUBSTANCE_COMMENT> (20)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (20)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
72 90 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 3.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 6.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 6.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 7.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 9.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 9.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 11.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 11.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 12.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 14.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 15.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7933 16.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 16.3805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 17.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 18.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 19.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3565 21.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 20.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0940 21.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4442 23.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6604 24.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6346 25.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0204 25.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 3.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 5.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 5.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 6.8383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 8.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 9.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 10.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 11.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 12.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2503 13.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 14.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 16.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 17.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 17.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 19.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 20.1084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 21.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 22.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 22.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 24.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 24.7909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 23.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7788 23.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 0.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9027 23.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0434 22.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 19.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2117 18.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 14.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 14.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 10.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 9.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 5.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 5.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
28 63 1 0
63 64 2 0
23 65 1 0
65 66 2 0
18 67 1 0
67 68 2 0
13 69 1 0
69 70 2 0
8 71 1 0
71 72 2 0
30 2 1 0
60 31 1 0
32 3 1 0
61 33 1 0
71 5 1 0
35 6 1 0
38 7 1 0
69 10 1 0
40 11 1 0
43 12 1 0
67 15 1 0
45 16 1 0
48 17 1 0
65 20 1 0
50 21 1 0
53 22 1 0
63 25 1 0
55 26 1 0
58 27 1 0
M END
> <DATASOURCE_REGID> (21)
UALIB-494
> <SMILES_RDKIT_2019.09.2> (21)
O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13
> <INCHI_1.05_RDKIT_2019.09.2> (21)
InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2
> <SUBSTANCE_SYNONYM> (21)
Cucurbit[n]uril b
> <SUBSTANCE_COMMENT> (21)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (21)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
8 1 1 0
13 1 1 0
M END
> <DATASOURCE_REGID> (22)
UALIB-495
> <SMILES_RDKIT_2019.09.2> (22)
CN1C(=O)N(C)C2C1N(C)C(=O)N2C
> <INCHI_1.05_RDKIT_2019.09.2> (22)
InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3
> <SUBSTANCE_SYNONYM> (22)
1,3,4,6-Tetramethyl octahydroimidazo[4,5-d]imidazolidine-2,5-dione
> <SUBSTANCE_COMMENT> (22)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (22)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.6036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
8 1 1 0
13 1 1 0
M END
> <DATASOURCE_REGID> (23)
UALIB-496
> <SMILES_RDKIT_2019.09.2> (23)
CN1C(=S)N(C)C2C1N(C)C(=S)N2C
> <INCHI_1.05_RDKIT_2019.09.2> (23)
InChI=1S/C8H14N4S2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3
> <SUBSTANCE_SYNONYM> (23)
1,3,4,6-Tetramethyl octahydroimidazo[4,5-d]imidazolidine-2,5-dithione
> <SUBSTANCE_COMMENT> (23)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (23)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
26 25 0 0 0 0 0 0 0 0999 V2000
6.7760 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 0.0000 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
3.7760 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 8.2184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2184 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
-1.5000 8.2184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.7184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.7184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8578 -2.6401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4958 4.6036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4921 5.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
19 11 1 0
25 11 1 0
M CHG 4 2 -1 7 -1 14 1 22 1
M END
> <DATASOURCE_REGID> (24)
UALIB-497
> <SMILES_RDKIT_2019.09.2> (24)
CS[C+]1N(C)C2C(N1C)N(C)[C+](SC)N2C.F[B-](F)(F)F.F[B-](F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (24)
InChI=1S/C10H20N4S2.2BF4/c1-11-7-8(13(3)9(11)15-5)14(4)10(16-6)12(7)2;2*2-1(3,4)5/h7-8H,1-6H3;;/q+2;2*-1
> <SUBSTANCE_SYNONYM> (24)
1,3,4,6-Tetramethyl-2,5-bis(methylsulfanyl)-octahydroimidazo[4,5-d]imidazolidine-2,5-bis(ylium) bis(tetrafluoroborate)
> <SUBSTANCE_COMMENT> (24)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (24)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
6.7760 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 0.0000 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
3.7760 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8578 -2.6401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
14 6 1 0
19 6 1 0
M CHG 2 2 -1 9 1
M END
> <DATASOURCE_REGID> (25)
UALIB-498
> <SMILES_RDKIT_2019.09.2> (25)
CS[C+]1N(C)C2C(N(C)C(=O)N2C)N1C.F[B-](F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (25)
InChI=1S/C9H17N4OS.BF4/c1-10-6-7(11(2)8(10)14)13(4)9(15-5)12(6)3;2-1(3,4)5/h6-7H,1-5H3;/q+1;-1
> <SUBSTANCE_SYNONYM> (25)
1,3,4,6-Tetramethyl-2-(methylsulfanyl)-5-oxo-octahydroimidazo[4,5-d]imidazolidin-2-ylium tetrafluoroborate
> <SUBSTANCE_COMMENT> (25)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (25)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
22 21 0 0 0 0 0 0 0 0999 V2000
2.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 1.5000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8250 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 -0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 4.9391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 5.6891 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
0.5490 6.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 3.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
2 5 2 0
6 7 1 0
7 8 1 0
7 9 2 0
7 10 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
21 11 1 0
20 14 1 0
M CHG 4 3 -1 8 -1 11 1 17 1
M END
> <DATASOURCE_REGID> (26)
UALIB-499
> <SMILES_RDKIT_2019.09.2> (26)
CN1[CH+]N(C)C2C1N(C)[CH+]N2C.O=S(=O)([O-])O.O=S(=O)([O-])O
> <INCHI_1.05_RDKIT_2019.09.2> (26)
InChI=1S/C8H16N4.2H2O4S/c1-9-5-10(2)8-7(9)11(3)6-12(8)4;2*1-5(2,3)4/h5-8H,1-4H3;2*(H2,1,2,3,4)/q+2;;/p-2
> <SUBSTANCE_SYNONYM> (26)
1,3,4,6-Tetramethyl-octahydroimidazo[4,5-d]imidazolidine-2,5-bis(ylium) dihydrogensulfate
> <SUBSTANCE_COMMENT> (26)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (26)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
2.2760 0.0000 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0
0.0000 3.6401 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
13 3 1 0
12 6 1 0
M CHG 4 1 -1 2 -1 3 1 9 1
M END
> <DATASOURCE_REGID> (27)
UALIB-500
> <SMILES_RDKIT_2019.09.2> (27)
CN1[CH+]N(C)C2C1N(C)[CH+]N2C.[Cl-].[Cl-]
> <INCHI_1.05_RDKIT_2019.09.2> (27)
InChI=1S/C8H16N4.2ClH/c1-9-5-10(2)8-7(9)11(3)6-12(8)4;;/h5-8H,1-4H3;2*1H/q+2;;/p-2
> <SUBSTANCE_SYNONYM> (27)
1,3,4,6-Tetramethyl-octahydroimidazo[4,5-d]imidazolidine-2,5-bis(ylium) dichloride
> <SUBSTANCE_COMMENT> (27)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (27)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
7 1 1 0
11 1 1 0
M END
> <DATASOURCE_REGID> (28)
UALIB-501
> <SMILES_RDKIT_2019.09.2> (28)
CN1CN(C)C2C1N(C)CN2C
> <INCHI_1.05_RDKIT_2019.09.2> (28)
InChI=1S/C8H18N4/c1-9-5-10(2)8-7(9)11(3)6-12(8)4/h7-8H,5-6H2,1-4H3
> <SUBSTANCE_SYNONYM> (28)
1,3,4,6-Tetramethyl-octahydroimidazo[4,5-d]imidazolidine
> <SUBSTANCE_COMMENT> (28)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (28)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
22 21 0 0 0 0 0 0 0 0999 V2000
5.2760 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 0.0000 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
2.2760 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.1401 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0
-1.5000 5.1401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.6401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
21 11 1 0
20 14 1 0
M CHG 4 2 -1 7 -1 11 1 17 1
M END
> <DATASOURCE_REGID> (29)
UALIB-502
> <SMILES_RDKIT_2019.09.2> (29)
CN1[CH+]N(C)C2C1N(C)[CH+]N2C.F[B-](F)(F)F.F[B-](F)(F)F
> <INCHI_1.05_RDKIT_2019.09.2> (29)
InChI=1S/C8H16N4.2BF4/c1-9-5-10(2)8-7(9)11(3)6-12(8)4;2*2-1(3,4)5/h5-8H,1-4H3;;/q+2;2*-1
> <SUBSTANCE_SYNONYM> (29)
1,3,4,6-Tetramethyl-octahydroimidazo[4,5-d]imidazolidine-2,5-bis(ylium) bis(tetrafluoroborate)
> <SUBSTANCE_COMMENT> (29)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (29)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.7760 0.0000 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8578 -2.6401 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
9 2 1 0
14 2 1 0
M CHG 2 1 -1 5 1
M END
> <DATASOURCE_REGID> (30)
UALIB-503
> <SMILES_RDKIT_2019.09.2> (30)
CN1C(=O)N(C)C2C1N(C)[C+](Cl)N2C.[Cl-]
> <INCHI_1.05_RDKIT_2019.09.2> (30)
InChI=1S/C8H14ClN4O.ClH/c1-10-5-6(11(2)7(10)9)13(4)8(14)12(5)3;/h5-6H,1-4H3;1H/q+1;/p-1
> <SUBSTANCE_SYNONYM> (30)
2-Chloro – 1,3,4,6-tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-2-ylium chloride
> <SUBSTANCE_COMMENT> (30)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (30)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
52 58 0 0 0 0 0 0 0 0999 V2000
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 5.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 4.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 6.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 7.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 8.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 9.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 8.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 10.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 7.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 5.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4743 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4743 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9379 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0478 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0478 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1661 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6661 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0478 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4743 2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6879 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5842 4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 5.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9441 4.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 6.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 7.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 8.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6941 10.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5842 8.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7978 9.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5842 7.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4659 5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9659 5.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
11 14 2 3
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
18 25 1 0
25 26 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
37 40 2 3
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
8 1 1 0
25 14 1 0
34 27 1 0
51 40 1 0
12 1 1 0
23 17 1 0
38 27 1 0
50 43 1 0
M END
> <DATASOURCE_REGID> (31)
UALIB-504
> <SMILES_RDKIT_2019.09.2> (31)
CN1C(=O)N(C)C2C1N(C)C(=C1N(C)C3C(N(C)C(=O)N3C)N1C)N2C.CN1C(=O)N(C)C2C1N(C)C(=C1N(C)C3C(N(C)C(=O)N3C)N1C)N2C
> <INCHI_1.05_RDKIT_2019.09.2> (31)
InChI=1S/2C16H28N8O2/c2*1-17-9(18(2)12-11(17)21(5)15(25)22(12)6)10-19(3)13-14(20(10)4)24(8)16(26)23(13)7/h2*11-14H,1-8H3
> <SUBSTANCE_SYNONYM> (31)
1,3,4,6-Tetramethyl-5-(1,3,4,6-tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-2-ylidene)-octahydroimidazol[4,5-d]imidazolin-2-one
> <SUBSTANCE_COMMENT> (31)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (31)
https://ir.ua.edu/handle/123456789/683
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
0.0000 3.6401 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
13 2 1 0
12 5 1 0
M CHG 2 1 -1 2 1
M END
> <DATASOURCE_REGID> (32)
UALIB-505
> <SMILES_RDKIT_2019.09.2> (32)
CN1[CH+]N(C)C2C1N(C)C(=O)N2C.[Cl-]
> <INCHI_1.05_RDKIT_2019.09.2> (32)
InChI=1S/C8H15N4O.ClH/c1-9-5-10(2)7-6(9)11(3)8(13)12(7)4;/h5-7H,1-4H3;1H/q+1;/p-1
> <SUBSTANCE_SYNONYM> (32)
1,3,4,6-Tetramethyl-5-oxo-octahydroimidazo[4,5-d]imidazolin-2-ylium chloride
> <SUBSTANCE_COMMENT> (32)
Iconaru, L.I. Fused polycyclic imidazoles. Ph.D. Thesis, The University of Alabama, 2009.
> <SUBSTANCE_URL> (32)
https://ir.ua.edu/handle/123456789/683
$$$$
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