67731561
  -OEChem-05082413092D

 67 67  0     1  0  0  0  0  0999 V2000
    8.3312    1.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.5841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.4695   11.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   13.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   11.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   13.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    9.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    8.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    8.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    6.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   12.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0876   11.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7785   12.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2785   10.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1908   13.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    9.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    9.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    7.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   12.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   10.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   12.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   10.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   13.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   13.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   13.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   11.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    9.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   13.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    2.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    2.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    3.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    2.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    3.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    6.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    6.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    4.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    3.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
 19  6  1  1  0  0  0
  6 42  1  0  0  0  0
 20  7  1  1  0  0  0
  7 43  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  2  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 67  1  0  0  0  0
 22 13  1  6  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 29  1  0  0  0  0
 17 50  1  0  0  0  0
 18 26  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  6  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 34  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67731561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAIGAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgIQiCAACBfhgEYBAANABxAoQAABNIAAAAEAAAABAIAIAQCDEAIAiABOQAAHFgKTAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;3-[[bis(2-chloroethyl)amino-(2-chloroethyloxy)phosphoryl]amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20Cl3N2O3P.C8H12N4O5/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h15H,1-9H2,(H,13,16);2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYQSLNFAUMXACZ-WKWWPMDXSA-N

> <PUBCHEM_EXACT_MASS>
584.108482

> <PUBCHEM_MOLECULAR_FORMULA>
C17H32Cl3N6O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
585.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N.C(CNP(=O)(N(CCCl)CCCl)OCCCl)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N.C(CNP(=O)(N(CCCl)CCCl)OCCCl)CO

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.108482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  13  6
13  24  8
13  25  8
15  25  8
15  26  8
16  24  8
16  26  8
21  23  6
4  17  3
19  6  5
20  7  5

$$$$