3174509
  -OEChem-05072419232D

 76 80  0     1  0  0  0  0  0999 V2000
    5.5877    3.3953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739    1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861    0.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549    2.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -1.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372    3.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1317    3.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    2.2738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9671    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    4.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    4.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -3.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698   -3.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973    3.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546    1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994    1.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081    4.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5800    3.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7798    1.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5079    1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7333    3.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692    2.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    3.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3027    3.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    1.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    2.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    1.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    2.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    4.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    5.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024   -1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -4.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -4.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -5.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
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  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 31  1  0  0  0  0
  8 68  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 27  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 67  1  0  0  0  0
 29 69  1  0  0  0  0
 30 32  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 71  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 72  1  0  0  0  0
 35 37  2  0  0  0  0
 35 73  1  0  0  0  0
 36 38  2  0  0  0  0
 36 74  1  0  0  0  0
 37 38  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3174509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAAAB8AAAHgQQAAAADCjl3gawgZPJlAisAyVyVACDgKAnCjBImbm4ZNgKYPLg1bGXIQhglgD4yYcYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(cyclohexylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(4-morpholinyl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-<I>N</I>-(3-morpholin-4-ylpropyl)-5-phenyl-1<I>H</I>-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(cyclohexylamino)-2-oxidanylidene-1-thiophen-2-yl-ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(cyclohexylamino)-2-keto-1-(2-thienyl)ethyl]-N-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38N4O3S/c35-29(31-24-11-5-2-6-12-24)28(27-13-7-22-38-27)34(17-8-16-33-18-20-37-21-19-33)30(36)26-15-14-25(32-26)23-9-3-1-4-10-23/h1,3-4,7,9-10,13-15,22,24,28,32H,2,5-6,8,11-12,16-21H2,(H,31,35)

> <PUBCHEM_IUPAC_INCHIKEY>
TUOLZOXQZKPVMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
534.26646226

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
534.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(CCCN3CCOCC3)C(=O)C4=CC=C(N4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(CCCN3CCOCC3)C(=O)C4=CC=C(N4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.26646226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
1  20  8
1  29  8
15  16  3
20  26  8
26  28  8
27  30  8
28  29  8
30  32  8
31  32  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
8  27  8
8  31  8

$$$$