
 CHEMBL366275

 61 64  0  0  0  0  0  0  0  0999 V2000
    8.6446   -1.7989    6.7035 C   0  0  0  0  0
    8.9746   -3.0717    6.0813 N   0  0  0  0  0
    8.8700   -4.2002    7.0084 C   0  0  0  0  0
    8.7219   -5.4352    6.1189 C   0  0  0  0  0
    8.3623   -4.8997    4.7254 C   0  0  0  0  0
    8.0785   -3.4065    4.9654 C   0  0  0  0  0
    9.3901   -5.1246    3.6736 N   0  0  0  0  0
   10.7651   -4.7775    4.0084 C   0  0  0  0  0
    8.8956   -5.2336    2.3803 C   0  0  0  0  0
    7.6744   -5.2448    2.1828 O   0  0  0  0  0
    9.7328   -5.3104    1.2961 N   0  0  0  0  0
   11.1849   -5.3581    1.1749 C   0  0  0  0  0
   11.4765   -5.5499   -0.3099 C   0  0  0  0  0
   10.2494   -4.9529   -1.0071 C   0  0  0  0  0
    9.1317   -5.3532   -0.0372 C   0  0  0  0  0
   10.4199   -3.5026   -1.2833 N   0  0  0  0  0
    9.8543   -2.5254   -0.3605 C   0  0  0  0  0
   11.1658   -3.1725   -2.4364 C   0  0  0  0  0
   11.7211   -4.0872   -3.0553 O   0  0  0  0  0
   11.2697   -1.7844   -2.8953 C   0  0  0  0  0
   10.4368   -0.6868   -2.7660 C   0  0  0  0  0
   10.9356    0.4757   -3.4308 C   0  0  0  0  0
   12.0972    0.2290   -4.1358 C   0  0  0  0  0
   12.6349   -1.3740   -3.8661 S   0  0  0  0  0
   12.8498    1.1346   -5.0181 C   0  0  0  0  0
   13.0201    2.4840   -4.6726 C   0  0  0  0  0
   13.6978    3.3600   -5.5266 C   0  0  0  0  0
   14.2065    2.8935   -6.7319 C   0  0  0  0  0
   14.0514    1.5633   -7.0999 C   0  0  0  0  0
   13.3728    0.6895   -6.2448 C   0  0  0  0  0
   14.8545    3.7823   -7.5370 O   0  0  0  0  0
    8.7307   -0.9845    5.9758 H   0  0  0  0  0
    9.3486   -1.5784    7.5133 H   0  0  0  0  0
    7.6298   -1.7837    7.1164 H   0  0  0  0  0
    7.9893   -4.1133    7.6574 H   0  0  0  0  0
    9.7574   -4.2750    7.6451 H   0  0  0  0  0
    9.6217   -6.0582    6.1190 H   0  0  0  0  0
    7.9047   -6.0584    6.5027 H   0  0  0  0  0
    7.4329   -5.3915    4.4144 H   0  0  0  0  0
    8.2776   -2.7883    4.0839 H   0  0  0  0  0
    7.0280   -3.2754    5.2569 H   0  0  0  0  0
   11.4194   -5.6093    3.7442 H   0  0  0  0  0
   11.0504   -3.8630    3.4842 H   0  0  0  0  0
   10.9088   -4.6064    5.0757 H   0  0  0  0  0
   11.5962   -6.1823    1.7615 H   0  0  0  0  0
   11.6025   -4.4054    1.5094 H   0  0  0  0  0
   12.4296   -5.0980   -0.6007 H   0  0  0  0  0
   11.5338   -6.6238   -0.5287 H   0  0  0  0  0
   10.0835   -5.4484   -1.9712 H   0  0  0  0  0
    8.2395   -4.7250   -0.1163 H   0  0  0  0  0
    8.8351   -6.3953   -0.2109 H   0  0  0  0  0
    9.8667   -2.8886    0.6669 H   0  0  0  0  0
    8.8216   -2.3260   -0.6595 H   0  0  0  0  0
   10.4349   -1.6020   -0.3587 H   0  0  0  0  0
    9.4916   -0.6945   -2.2399 H   0  0  0  0  0
   10.4241    1.4304   -3.4420 H   0  0  0  0  0
   12.6326    2.8675   -3.7319 H   0  0  0  0  0
   13.8258    4.4029   -5.2514 H   0  0  0  0  0
   14.4398    1.1873   -8.0411 H   0  0  0  0  0
   13.2425   -0.3444   -6.5580 H   0  0  0  0  0
   15.1543    3.3157   -8.3344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366275

>  <PubChem CID>
44397203

>  <Formula>
C23H30N4O3S

>  <Molecular Weight>
442.578000

>  <IUPAC Name>
(3S)-3-[[5-(4-hydroxyphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(C1)N(C)C(=O)N2CCC(C2)N(C)C(=O)C3=CC=C(S3)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
CN1CC[C@H](C1)N(C)C(=O)N2CC[C@@H](C2)N(C)C(=O)C3=CC=C(S3)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C23H30N4O3S/c1-24-12-10-17(14-24)26(3)23(30)27-13-11-18(15-27)25(2)22(29)21-9-8-20(31-21)16-4-6-19(28)7-5-16/h4-9,17-18,28H,10-15H2,1-3H3/t17-,18+/m1/s1

>  <InChI Key>
ACAQLIGFZSPXGR-MSOLQXFVSA-N

