11949652
  -OEChem-05042421042D

 60 64  0     1  0  0  0  0  0999 V2000
    2.1045    3.1284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    3.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -1.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -3.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -3.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8560    2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    3.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4740    2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -2.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    2.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    1.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    3.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    1.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    2.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416   -0.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431    0.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    0.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431   -1.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416   -0.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -1.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    5.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    2.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    2.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    4.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    3.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -2.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -5.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -5.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544   -4.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -4.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -3.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  9  3  1  1  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  1  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11949652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWLFgAA8QAAAAAAAAAABwAAAHgQYAAAACCjF1gSz8JPIAAiqASdydACSBCNhAhAdmKG4ZJiIYHLA2fGUpAhongLIyCccAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-thiazolidin-3-yl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,4S)-4-[4-(5-methyl-2-phenyl-3-pyrazolyl)-1-piperazinyl]-2-pyrrolidinyl]-(3-thiazolidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,4<I>S</I>)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazino]pyrrolidin-2-yl]-thiazolidin-3-yl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGRQANOPCQRCME-PMACEKPBSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
426.22018078

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
426.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.22018078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  17  5
18  22  8
22  23  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  3  5
7  18  8
7  8  8
8  23  8

$$$$