394386
  -OEChem-04192412162D

 33 37  0     1  0  0  0  0  0999 V2000
    5.2713   -1.8168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -3.9437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    3.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    4.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -2.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -2.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.1199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6344    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    3.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315    3.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    5.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -5.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -5.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -4.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
394386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABkAAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFix/AAAHgYACAAADA7h3iez37cMFgigAyRiZACC2C1hPrAB2DA+/pidfqLk+Nu0dC5uwBvO+CewUAMAAEAAAgAAQCAAgAAEAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol

> <PUBCHEM_IUPAC_CAS_NAME>
18-chloro-16-(methylthio)-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]eicosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]icosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol

> <PUBCHEM_IUPAC_NAME>
18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
18-chloranyl-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
18-chloro-16-(methylthio)-5,7-dioxa-13-thia-1,11,15,17-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]eicosa-2,4(8),9,11,14(19),15,17-heptaen-20-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9ClN4O3S2/c1-23-13-17-10(15)9-11(18-13)24-14-16-5-2-7-8(22-4-21-7)3-6(5)19(14)12(9)20/h2-3,12,20H,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RKJDHQCMJGIWCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
379.9804602

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9ClN4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC2=C(C(N3C4=CC5=C(C=C4N=C3S2)OCO5)O)C(=N1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC2=C(C(N3C4=CC5=C(C=C4N=C3S2)OCO5)O)C(=N1)Cl

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.9804602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  23  8
12  14  8
12  16  8
14  19  8
15  17  8
15  21  8
16  18  8
18  20  8
19  20  8
11  4  3
7  12  8
7  13  8
8  13  8
8  14  8
9  17  8
9  23  8

$$$$