46371997
  -OEChem-04242418372D

 57 60  0     0  0  0  0  0  0999 V2000
    7.2482    2.3093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -4.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    3.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    1.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -3.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -0.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -2.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -2.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -2.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -3.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -4.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    4.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4433    2.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2492    0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2492    2.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 49  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46371997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHgQYCAAADEzBmAQzxoPiBgCsAyVyUACSCAAhIgkMiAA+bJiMJqLGsZuGeCj23hPI+CfQwPAOAQABAAAKAAACAAIAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(E)-(1'-acetyl-6-hydroxy-spiro[chromane-2,4'-piperidine]-4-ylidene)amino]-3-(o-tolyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(E)-(1'-acetyl-6-hydroxy-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-piperidine]ylidene)amino]-3-(2-methylphenyl)thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>E</I>)-(1&apos;-acetyl-6-hydroxyspiro[3<I>H</I>-chromene-2,4&apos;-piperidine]-4-ylidene)amino]-3-(2-methylphenyl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-[(E)-(1'-acetyl-6-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-ylidene)amino]-3-(2-methylphenyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-(1'-ethanoyl-6-oxidanyl-spiro[3H-chromene-2,4'-piperidine]-4-ylidene)amino]-3-(2-methylphenyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-(1'-acetyl-6-hydroxy-spiro[chroman-2,4'-piperidine]-4-ylidene)amino]-3-(o-tolyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3S/c1-15-5-3-4-6-19(15)24-22(31)26-25-20-14-23(9-11-27(12-10-23)16(2)28)30-21-8-7-17(29)13-18(20)21/h3-8,13,29H,9-12,14H2,1-2H3,(H2,24,26,31)/b25-20+

> <PUBCHEM_IUPAC_INCHIKEY>
HHFNQUCCEKLAEU-LKUDQCMESA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
438.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=S)NN=C2CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=S)N/N=C/2\CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
16  17  8
16  19  8
17  20  8
19  23  8
20  22  8
22  23  8
25  26  8
25  27  8
26  28  8
27  30  8
28  31  8
30  31  8

$$$$