/
example.sdf
816 lines (680 loc) · 24.3 KB
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example.sdf
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5731
-OEChem-04151911542D
42 44 0 1 0 0 0 0 0999 V2000
2.0000 -0.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 -2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -1.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -1.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5928 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -0.5202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.4487 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3037 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2822 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5766 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5713 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 -0.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0502 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 0.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 0.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2831 1.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6898 0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 -1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -1.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3027 0.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8960 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1966 -1.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -2.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1856 -2.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3864 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6992 1.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4435 2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 37 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5731
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
375
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjhngY+yPPJlACoAzRnXACCgCAxAiAI2aA4ZJkKIOLAkZGNIAhklgDYyAeQwOAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-2-oxazolidinone
> <PUBCHEM_IUPAC_NAME>
4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)
> <PUBCHEM_IUPAC_INCHIKEY>
ULSDMUVEXKOYBU-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3_AA>
2.2
> <PUBCHEM_EXACT_MASS>
287.163
> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2
> <PUBCHEM_MOLECULAR_WEIGHT>
287.363
> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
> <PUBCHEM_CACTVS_TPSA>
57.4
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.163
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_COORDINATE_TYPE>
1
5
255
> <PUBCHEM_BONDANNOTATIONS>
10 17 8
12 18 8
15 18 8
4 12 8
4 17 8
6 22 3
8 13 8
8 15 8
9 10 8
9 12 8
9 13 8
$$$$
441240
-OEChem-05021902382D
42 44 0 1 0 0 0 0 0999 V2000
2.0000 -0.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 -2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -1.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -1.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5928 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -0.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4487 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3037 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2822 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5766 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5713 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0502 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 0.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 0.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2831 1.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6898 0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 -1.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -1.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3027 0.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8960 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1966 -1.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -2.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1856 -2.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3864 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6992 1.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4435 2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4635 2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 1 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
441240
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
375
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjhngY+yPPJlACoAzRnXACCgCAxAiAI2aA4ZJkKIOLAkZGNIAhklgDYyAeQwOAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4~{R})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_CAS_NAME>
(4~{R})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-2-oxazolidinone
> <PUBCHEM_IUPAC_NAME>
(4~{R})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4~{R})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4~{R})-4-[[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m1/s1
> <PUBCHEM_IUPAC_INCHIKEY>
ULSDMUVEXKOYBU-CYBMUJFWSA-N
> <PUBCHEM_XLOGP3_AA>
2.2
> <PUBCHEM_EXACT_MASS>
287.163
> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2
> <PUBCHEM_MOLECULAR_WEIGHT>
287.363
> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@@H]3COC(=O)N3
> <PUBCHEM_CACTVS_TPSA>
57.4
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.163
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_COORDINATE_TYPE>
1
5
255
> <PUBCHEM_BONDANNOTATIONS>
10 17 8
12 18 8
15 18 8
4 12 8
4 17 8
6 7 5
8 13 8
8 15 8
9 10 8
9 12 8
9 13 8
$$$$
59719069
-OEChem-05021902362D
42 44 0 1 0 0 0 0 0999 V2000
3.4945 1.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 -0.4356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9875 -2.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5873 1.3831 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
4.5772 -0.0289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4432 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0413 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9875 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0413 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2982 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6088 1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5711 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 -2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8980 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 -0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -1.0658 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7532 0.0080 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0927 0.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 1.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8875 0.0338 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
8.7089 0.4190 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5348 -1.0421 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7723 -2.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5883 1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1911 -1.5289 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1753 -3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1801 -2.9229 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
11.0906 2.9229 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
11.4873 2.1410 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
10.3087 2.5262 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
10.7937 0.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6693 0.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7167 1.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 6 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M ISO 8 23 2 24 2 28 2 29 2 30 2 34 2 36 2 37 2
M ISO 2 38 2 39 2
M END
> <PUBCHEM_COMPOUND_CID>
59719069
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
375
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjhngY+yPPJlACoAzRnXACCgCAxAiAI2aA4ZJkKIOLAkZGNIAhklgDYyAeQwOAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_CAS_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-5-indolyl]methyl]-2-oxazolidinone
> <PUBCHEM_IUPAC_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1/i1D3,5D2,7D2,9D/hD2
> <PUBCHEM_IUPAC_INCHIKEY>
ULSDMUVEXKOYBU-OWEWSAIPSA-N
> <PUBCHEM_XLOGP3_AA>
2.2
> <PUBCHEM_EXACT_MASS>
297.226
> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2
> <PUBCHEM_MOLECULAR_WEIGHT>
297.424
> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C2=C(N1[2H])C=CC(=C2)C([2H])([2H])[C@H]3COC(=O)N3[2H])C([2H])([2H])CN(C)C([2H])([2H])[2H]
> <PUBCHEM_CACTVS_TPSA>
57.4
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.226
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
10
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_COORDINATE_TYPE>
1
5
255
> <PUBCHEM_BONDANNOTATIONS>
10 17 8
11 18 8
15 18 8
4 11 8
4 17 8
6 7 6
8 13 8
8 15 8
9 10 8
9 11 8
9 13 8
$$$$
59719547
-OEChem-04151911372D
42 44 0 1 0 0 0 0 0999 V2000
3.4945 1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 -0.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9875 -1.9260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5873 1.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 0.3787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4432 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0413 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9875 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0413 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2982 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5711 -1.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6088 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8980 2.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 -0.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -0.6582 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7532 0.4157 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0927 1.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 1.9899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 0.4987 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
9.8875 0.4414 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
8.7089 0.8266 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5348 -0.6344 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7723 -1.9313 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
9.5883 2.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1911 -1.1213 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1753 -2.7413 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
9.1801 -2.5153 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
11.4873 2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0906 3.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3087 2.9339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7937 0.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6693 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7167 1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 6 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 34 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M ISO 8 23 2 24 2 27 2 28 2 29 2 30 2 31 2 34 2
M ISO 2 35 2 36 2
M END
> <PUBCHEM_COMPOUND_CID>
59719547
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
375
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjhngY+yPPJlACoAzRnXACCgCAxAiAI2aA4ZJkKIOLAkZGNIAhklgDYyAeQwOAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_CAS_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]-5-indolyl]methyl]-2-oxazolidinone
> <PUBCHEM_IUPAC_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4~{S})-3-deuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]oxazolidin-2-one
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1/i3D,4D,5D2,7D2,8D,9D/hD2
> <PUBCHEM_IUPAC_INCHIKEY>
ULSDMUVEXKOYBU-PZZGYYDVSA-N
> <PUBCHEM_XLOGP3_AA>
2.2
> <PUBCHEM_EXACT_MASS>
297.226
> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2
> <PUBCHEM_MOLECULAR_WEIGHT>
297.424
> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C2=C(C(=C1C([2H])([2H])[C@H]3COC(=O)N3[2H])[2H])C(=C(N2[2H])[2H])C([2H])([2H])CN(C)C)[2H]
> <PUBCHEM_CACTVS_TPSA>
57.4
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.226
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
10
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_COORDINATE_TYPE>
1
5
255
> <PUBCHEM_BONDANNOTATIONS>
10 16 8
11 18 8
15 18 8
4 11 8
4 16 8
6 7 6
8 13 8
8 15 8
9 10 8
9 11 8
9 13 8
$$$$