
 UNM000003607901

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.1187   -1.1883    0.4355 C   0  0  0  0  0
    2.5533   -0.7716    0.4337 C   0  0  0  0  0
    3.0624    0.4625    0.1994 C   0  0  0  0  0
    4.5390    0.2300    0.1341 C   0  0  0  0  0
    5.4956    1.0467   -0.1463 N   0  0  0  0  0
    6.7702    0.5113   -0.1726 C   0  0  0  0  0
    7.0645   -0.7962    0.0036 C   0  0  0  0  0
    8.4491   -1.3710   -0.0749 C   0  0  0  0  0
    9.4679   -0.3997   -0.6734 C   0  0  0  0  0
    9.2715    1.0065   -0.1213 C   0  0  0  0  0
    7.8653    1.5239   -0.4298 C   0  0  0  0  0
    5.9498   -1.7477    0.2780 C   0  0  0  0  0
    6.1197   -2.9619    0.3463 O   0  0  0  0  0
    4.7452   -1.1051    0.3982 N   0  0  0  0  0
    3.5365   -1.7362    0.6395 N   0  0  0  0  0
    2.3840    1.7333   -0.0520 C   0  0  0  0  0
    2.8248    2.5935   -1.0641 C   0  0  0  0  0
    2.1906    3.8199   -1.2860 C   0  0  0  0  0
    1.1146    4.2185   -0.4936 C   0  0  0  0  0
    0.6613    3.3684    0.5133 C   0  0  0  0  0
    1.2970    2.1392    0.7354 C   0  0  0  0  0
    0.5896    5.4417   -0.8053 O   0  0  0  0  0
   -0.2517    6.0360    0.1763 C   0  0  0  0  0
    0.7458   -1.2580    1.4618 H   0  0  0  0  0
    1.0028   -2.1698   -0.0374 H   0  0  0  0  0
    0.4855   -0.4913   -0.1210 H   0  0  0  0  0
    8.7675   -1.6504    0.9374 H   0  0  0  0  0
    8.4512   -2.2864   -0.6782 H   0  0  0  0  0
   10.4833   -0.7515   -0.4592 H   0  0  0  0  0
    9.3611   -0.3806   -1.7656 H   0  0  0  0  0
   10.0164    1.6867   -0.5496 H   0  0  0  0  0
    9.4325    0.9993    0.9643 H   0  0  0  0  0
    7.8131    1.8268   -1.4835 H   0  0  0  0  0
    7.6872    2.4246    0.1707 H   0  0  0  0  0
    3.4108   -2.6059    0.1198 H   0  0  0  0  0
    3.6727    2.3257   -1.6916 H   0  0  0  0  0
    2.5517    4.4754   -2.0746 H   0  0  0  0  0
   -0.1832    3.6290    1.1424 H   0  0  0  0  0
    0.9362    1.5095    1.5453 H   0  0  0  0  0
   -0.4704    7.0588   -0.1463 H   0  0  0  0  0
    0.2500    6.0939    1.1489 H   0  0  0  0  0
   -1.2035    5.5004    0.2542 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
UNM000003607901

>  <PubChem CID>
6456513

>  <Formula>
C18H19N3O2

>  <Molecular Weight>
309.369000

>  <IUPAC Name>
3-(4-methoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=NC3=C(CCCC3)C(=O)N2N1)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC1=C(C2=NC3=C(CCCC3)C(=O)N2N1)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C18H19N3O2/c1-11-16(12-7-9-13(23-2)10-8-12)17-19-15-6-4-3-5-14(15)18(22)21(17)20-11/h7-10,20H,3-6H2,1-2H3

>  <InChI Key>
DENUPMAGMYZCDO-UHFFFAOYSA-N

