
 CHEMBL469790

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.5749    0.3485    1.8016 C   0  0  0  0  0
    1.9391    1.1251    0.7937 O   0  0  0  0  0
    2.6564    2.1520    0.2191 C   0  0  0  0  0
    1.9271    3.1722   -0.4419 C   0  0  0  0  0
    2.7006    4.2266   -0.9573 C   0  0  0  0  0
    4.1018    4.2590   -0.8728 C   0  0  0  0  0
    4.8261    3.2252   -0.2693 C   0  0  0  0  0
    4.0708    2.1765    0.2683 C   0  0  0  0  0
    6.2681    3.2774   -0.2170 N   0  0  0  0  0
    7.0913    2.2602    0.3138 C   0  0  0  0  0
    6.7059    1.1976    0.7945 O   0  0  0  0  0
    8.4820    2.5923    0.2369 C   0  0  0  0  0
    8.9174    3.7639   -0.2836 C   0  0  0  0  0
   10.3229    3.9058   -0.2572 C   0  0  0  0  0
   10.9387    2.7911    0.3000 C   0  0  0  0  0
    9.7561    1.6115    0.7574 S   0  0  0  0  0
   12.3765    2.5249    0.4908 C   0  0  0  0  0
   12.8559    1.7689    1.5743 C   0  0  0  0  0
   14.2245    1.5238    1.7338 C   0  0  0  0  0
   15.1319    2.0392    0.8141 C   0  0  0  0  0
   14.6828    2.7985   -0.2621 C   0  0  0  0  0
   13.3133    3.0394   -0.4215 C   0  0  0  0  0
   16.8137    1.7375    1.0078 Cl  0  0  0  0  0
    8.0255    4.7047   -0.7833 N   0  0  0  0  0
    6.7954    4.4565   -0.7488 N   0  0  0  0  0
    0.5441    3.2029   -0.5646 N   0  0  0  0  0
   -0.1636    4.1974   -1.3719 C   0  0  0  0  0
   -1.6323    3.8587   -1.1719 C   0  0  0  0  0
   -1.6244    2.3424   -1.0878 C   0  0  0  0  0
   -0.3086    2.0238   -0.3530 C   0  0  0  0  0
   -2.7811    1.8699   -0.4105 O   0  0  0  0  0
    1.8022   -0.2444    2.3005 H   0  0  0  0  0
    3.0494    0.9802    2.5601 H   0  0  0  0  0
    3.2916   -0.3507    1.3592 H   0  0  0  0  0
    2.2274    5.0703   -1.4519 H   0  0  0  0  0
    4.5982    5.1226   -1.3097 H   0  0  0  0  0
    4.5692    1.3429    0.7409 H   0  0  0  0  0
   10.8578    4.7749   -0.6191 H   0  0  0  0  0
   12.1735    1.3622    2.3176 H   0  0  0  0  0
   14.5699    0.9317    2.5773 H   0  0  0  0  0
   15.3886    3.2025   -0.9831 H   0  0  0  0  0
   12.9887    3.6240   -1.2797 H   0  0  0  0  0
    0.1104    4.0965   -2.4291 H   0  0  0  0  0
    0.0302    5.2227   -1.0401 H   0  0  0  0  0
   -2.0103    4.2997   -0.2413 H   0  0  0  0  0
   -2.2630    4.2282   -1.9863 H   0  0  0  0  0
   -1.6081    1.9049   -2.0926 H   0  0  0  0  0
   -0.4886    1.8663    0.7167 H   0  0  0  0  0
    0.1151    1.1128   -0.7902 H   0  0  0  0  0
   -2.7722    2.2435    0.4883 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 24 25  2  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469790

>  <PubChem CID>
12002494

>  <Formula>
C22H19ClN4O3S

>  <Molecular Weight>
454.929000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methoxyphenyl]thieno[3,2-d]triazin-4-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=CC(=C1)N2C(=O)C3=C(C=C(S3)C4=CC=C(C=C4)Cl)N=N2)N5CCC(C5)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)N2C(=O)C3=C(C=C(S3)C4=CC=C(C=C4)Cl)N=N2)N5CC[C@H](C5)O

>  <InChI Std. ID>
InChI=1S/C22H19ClN4O3S/c1-30-19-10-15(6-7-18(19)26-9-8-16(28)12-26)27-22(29)21-17(24-25-27)11-20(31-21)13-2-4-14(23)5-3-13/h2-7,10-11,16,28H,8-9,12H2,1H3/t16-/m1/s1

>  <InChI Key>
AEMKVXCCHGLFJH-MRXNPFEDSA-N

