
 380589-24-2

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9411    1.1995   -1.3438 C   0  0  0  0  0
    3.2789    2.6726   -1.6432 C   0  0  0  0  0
    2.0927    3.4618   -1.7966 O   0  0  0  0  0
    1.2707    3.3710   -0.6267 C   0  0  0  0  0
    0.8959    1.9095   -0.3274 C   0  0  0  0  0
    2.0572    1.0032   -0.1671 N   0  0  0  0  0
    2.8059    1.2254    1.0871 C   0  0  0  0  0
    2.0097    0.8771    2.3621 C   0  0  0  0  0
    2.7873    1.0442    3.5840 N   0  0  0  0  0
    2.7862    0.0637    4.6601 C   0  0  0  0  0
    3.2439    0.9093    5.8214 C   0  0  0  0  0
    3.6320    2.1274    5.4268 C   0  0  0  0  0
    3.2650    2.2613    4.0050 C   0  0  0  0  0
    3.3324    3.3176    3.4027 O   0  0  0  0  0
    4.1810    3.1515    6.1355 O   0  0  0  0  0
    3.2198    0.3323    7.1902 C   0  0  0  0  0
    3.2268   -0.8962    7.2828 O   0  0  0  0  0
    3.1695    1.1619    8.3876 C   0  0  0  0  0
    3.7302    0.8574    9.6166 C   0  0  0  0  0
    3.4845    1.8599   10.5984 C   0  0  0  0  0
    2.7036    2.8789   10.1035 C   0  0  0  0  0
    2.2213    2.5864    8.4898 S   0  0  0  0  0
    3.6808   -1.1111    4.2844 C   0  0  0  0  0
    5.0757   -1.0877    4.4653 C   0  0  0  0  0
    5.8681   -2.1707    4.0763 C   0  0  0  0  0
    5.2853   -3.2846    3.4790 C   0  0  0  0  0
    3.9088   -3.3205    3.2756 C   0  0  0  0  0
    3.1127   -2.2456    3.6785 C   0  0  0  0  0
    2.4190    0.7826   -2.2149 H   0  0  0  0  0
    3.8629    0.6161   -1.2351 H   0  0  0  0  0
    3.8374    2.7369   -2.5826 H   0  0  0  0  0
    3.9058    3.1141   -0.8603 H   0  0  0  0  0
    1.7853    3.8426    0.2181 H   0  0  0  0  0
    0.3617    3.9498   -0.8198 H   0  0  0  0  0
    0.2271    1.8597    0.5370 H   0  0  0  0  0
    0.3075    1.5290   -1.1732 H   0  0  0  0  0
    3.1786    2.2522    1.1464 H   0  0  0  0  0
    3.6947    0.5800    1.0815 H   0  0  0  0  0
    1.6540   -0.1567    2.3022 H   0  0  0  0  0
    1.1350    1.5269    2.4658 H   0  0  0  0  0
    1.7529   -0.2626    4.8347 H   0  0  0  0  0
    4.2237    3.9080    5.5135 H   0  0  0  0  0
    4.3077   -0.0437    9.7916 H   0  0  0  0  0
    3.8581    1.8317   11.6148 H   0  0  0  0  0
    2.3680    3.7675   10.6205 H   0  0  0  0  0
    5.5684   -0.2314    4.9192 H   0  0  0  0  0
    6.9424   -2.1429    4.2402 H   0  0  0  0  0
    5.9038   -4.1240    3.1724 H   0  0  0  0  0
    3.4531   -4.1868    2.8029 H   0  0  0  0  0
    2.0397   -2.3001    3.5074 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
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 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
380589-24-2

>  <PubChem CID>
2909953

>  <Formula>
C21H22N2O4S

>  <Molecular Weight>
398.477000

>  <IUPAC Name>
4-hydroxy-1-(2-morpholin-4-ylethyl)-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCN2C(C(=C(C2=O)O)C(=O)C3=CC=CS3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1COCCN1CCN2C(C(=C(C2=O)O)C(=O)C3=CC=CS3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22N2O4S/c24-19(16-7-4-14-28-16)17-18(15-5-2-1-3-6-15)23(21(26)20(17)25)9-8-22-10-12-27-13-11-22/h1-7,14,18,25H,8-13H2

>  <InChI Key>
CTYNBVVBUYNCFF-UHFFFAOYSA-N

