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|
87396055
-OEChem-03091600252D
36 37 0 1 0 0 0 0 0999 V2000
4.8781 -2.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3090 -0.0583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3781 0.2694 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 -1.0094 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8813 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2441 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3461 -0.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 -1.3184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.3781 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8324 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5755 -2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4846 -2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -2.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 -1.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 0.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 1.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3210 -0.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5413 -0.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1607 -2.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0363 -2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9904 -1.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
87396055
> <PUBCHEM_COMPOUND_CANONICALIZED>
0
> <PUBCHEM_CACTVS_COMPLEXITY>
508
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6
> <PUBCHEM_CACTVS_HBOND_DONOR>
0
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOANgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAABgAAAGgwAACAACACk0AKyAYAAARiEQCBCAIADAIAgCBBIiBgAAIgIICKgERCAAAAggAAoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4P2S2/c1-3-15-17(13)9-8-20-12(10-6-5-7-19-10)11(9)18(14)16-4-2/h5-7,12H,3-4,8H2,1-2H3
> <PUBCHEM_IUPAC_INCHIKEY>
IZJGZJFBVJCAGD-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3_AA>
0.2
> <PUBCHEM_EXACT_MASS>
349.996524
> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4P2S2
> <PUBCHEM_MOLECULAR_WEIGHT>
350.330564
> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=C1CSC(C1=P(=O)OCC)C2=CC=CS2)=O
> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/P(=C/1\CSC(\C1=P(=O)/OCC)C2=CC=CS2)=O
> <PUBCHEM_CACTVS_TPSA>
106
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.996524
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <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>
13 14 8
14 15 8
15 16 8
2 13 8
2 16 8
9 13 3
$$$$
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