
 BDBM62096

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.0234   -2.1676   -2.2259 C   0  0  0  0  0
    1.5178   -2.0442   -2.2436 C   0  0  0  0  0
    2.3020   -2.8592   -1.4228 C   0  0  0  0  0
    3.6973   -2.7738   -1.4612 C   0  0  0  0  0
    4.3364   -1.8879   -2.3432 C   0  0  0  0  0
    3.5482   -1.0649   -3.1545 C   0  0  0  0  0
    2.1519   -1.1481   -3.1087 C   0  0  0  0  0
    5.7695   -1.8091   -2.3725 N   0  0  0  0  0
    6.6606   -2.8520   -2.0090 C   0  0  0  0  0
    7.8902   -2.2850   -1.8841 C   0  0  0  0  0
    9.3209   -2.5385   -1.5489 C   0  0  0  0  0
   10.1522   -2.4436   -2.8142 C   0  0  0  0  0
   10.1027   -1.1540   -3.2160 C   0  0  0  0  0
    9.2309   -0.4247   -2.2042 C   0  0  0  0  0
    7.8241   -0.9455   -2.3237 C   0  0  0  0  0
    6.5439   -0.6686   -2.7069 C   0  0  0  0  0
    6.0255    0.4525   -3.1991 O   0  0  0  0  0
    9.6897   -1.2004   -1.0206 O   0  0  0  0  0
    9.4570    1.0691   -1.9962 C   0  0  0  0  0
    8.5274    1.6960   -1.0388 N   0  0  0  0  0
    8.5470    3.0107   -0.6763 C   0  0  0  0  0
    9.6303    4.1511   -1.2505 S   0  0  0  0  0
    7.6348    3.4350    0.2448 N   0  0  0  0  0
    6.3653    2.9531    0.6275 C   0  0  0  0  0
    5.7182    3.6320    1.6699 C   0  0  0  0  0
    4.4208    3.2814    2.0602 C   0  0  0  0  0
    3.7568    2.2503    1.4033 C   0  0  0  0  0
    4.3836    1.5676    0.3668 C   0  0  0  0  0
    5.6829    1.9220   -0.0172 C   0  0  0  0  0
    2.1515    1.8351    1.8586 Cl  0  0  0  0  0
    6.3237   -4.1320   -1.8661 O   0  0  0  0  0
   -0.2852   -3.0443   -2.8043 H   0  0  0  0  0
   -0.4537   -1.2814   -2.6573 H   0  0  0  0  0
   -0.3432   -2.2692   -1.1991 H   0  0  0  0  0
    1.8300   -3.5575   -0.7342 H   0  0  0  0  0
    4.2577   -3.3779   -0.7506 H   0  0  0  0  0
    3.9862   -0.3681   -3.8627 H   0  0  0  0  0
    1.5642   -0.5053   -3.7614 H   0  0  0  0  0
    9.5726   -3.3167   -0.8309 H   0  0  0  0  0
   10.6279   -3.2695   -3.3166 H   0  0  0  0  0
   10.5295   -0.7340   -4.1119 H   0  0  0  0  0
    6.7333    1.1214   -3.2372 H   0  0  0  0  0
    9.3428    1.6005   -2.9482 H   0  0  0  0  0
   10.4737    1.2417   -1.6234 H   0  0  0  0  0
    8.2001    1.0771   -0.3026 H   0  0  0  0  0
    7.8678    4.3547    0.6071 H   0  0  0  0  0
    6.2124    4.4493    2.1903 H   0  0  0  0  0
    3.9344    3.8245    2.8659 H   0  0  0  0  0
    3.8652    0.7738   -0.1667 H   0  0  0  0  0
    6.1073    1.4015   -0.8624 H   0  0  0  0  0
    5.4935   -4.2891   -2.3522 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 19  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
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 31 51  1  0  0  0
M  END

>  <Chemical Name>
BDBM62096

>  <PubChem CID>
91897498

>  <Formula>
C23H20ClN3O3S

>  <Molecular Weight>
453.941000

>  <IUPAC Name>
1-(4-chlorophenyl)-3-[[1,3-dihydroxy-2-(4-methylphenyl)-7H-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C(=C3C4C=CC(C3=C2O)(O4)CNC(=S)NC5=CC=C(C=C5)Cl)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C(=C3C4C=CC(C3=C2O)(O4)CNC(=S)NC5=CC=C(C=C5)Cl)O

>  <InChI Std. ID>
InChI=1S/C23H20ClN3O3S/c1-13-2-8-16(9-3-13)27-20(28)18-17-10-11-23(30-17,19(18)21(27)29)12-25-22(31)26-15-6-4-14(24)5-7-15/h2-11,17,28-29H,12H2,1H3,(H2,25,26,31)

>  <InChI Key>
CDXJBLOMSQZLRV-UHFFFAOYSA-N

