46903128
  -OEChem-04262415092D

 77 81  0     1  0  0  0  0  0999 V2000
    5.5146   -1.4314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -2.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    4.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -1.8652    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1137    0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    2.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    3.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    3.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759   -4.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.4314    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9309   -2.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -5.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098   -4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -6.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098   -5.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    6.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5419   -4.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759   -3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -2.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -1.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -2.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -2.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -3.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -3.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    1.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    0.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -2.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -4.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    3.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -3.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -5.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    5.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    4.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -3.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408   -6.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -6.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468   -6.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    6.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    6.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    5.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2319   -5.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788   -5.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -4.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759   -2.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0559   -3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 33  1  0  0  0  0
  5 39  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
 11 34  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  2  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 34  1  0  0  0  0
 31 65  1  0  0  0  0
 32 35  2  0  0  0  0
 32 66  1  0  0  0  0
 33 37  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 39  2  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
967

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWJAAAAwYAAABYAAAAAB9AAAHgQIQAAADSzl3ga+xJMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9buXOSjkxhHY6YeYkcIOwAAAQAAAAACAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-isopropyl-1,1-dioxo-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME>
2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-1,1-bis(oxidanylidene)-3-propan-2-yl-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[3-(dimethylamino)phenyl]benzyl]-5-[[1-(2-furfuryl)triazol-4-yl]methyl]-3-isopropyl-1,1-diketo-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H36N6O4S/c1-22(2)29-30(37)34(19-26-20-35(32-31-26)21-28-9-6-15-40-28)14-16-41(38,39)36(29)18-23-10-12-24(13-11-23)25-7-5-8-27(17-25)33(3)4/h5-13,15,17,20,22,29H,14,16,18-19,21H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WGYLEMKWKPQIRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
576.25187482

> <PUBCHEM_MOLECULAR_FORMULA>
C30H36N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
576.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC(=CC=C3)N(C)C)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC(=CC=C3)N(C)C)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.25187482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
12  13  3
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
29  31  8
29  32  8
31  34  8
32  35  8
33  37  8
34  36  8
35  36  8
37  38  8
38  39  8
5  33  8
5  39  8
8  10  8
8  22  8
9  10  8
9  25  8

$$$$