
 SCHEMBL2145822

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.9283    0.8566    0.8271 C   0  0  0  0  0
   -1.9845   -0.0912    0.7519 C   0  0  0  0  0
   -0.6131    0.2206    0.3381 C   0  0  0  0  0
    0.3538   -0.7245    0.2498 C   0  0  0  0  0
    1.6869   -0.3302   -0.1878 C   0  0  0  0  0
    2.0135    0.9336   -0.5023 C   0  0  0  0  0
    0.9635    1.9840   -0.4062 C   0  0  0  0  0
    1.2146    3.1481   -0.7149 O   0  0  0  0  0
   -0.3055    1.5582    0.0191 N   0  0  0  0  0
   -1.3306    2.4985    0.1248 C   0  0  0  0  0
   -2.5821    2.2092    0.5020 C   0  0  0  0  0
    3.3959    1.2648   -0.9047 C   0  0  0  0  0
    3.9335    2.3561   -0.8856 O   0  0  0  0  0
    4.0948    0.1901   -1.3308 O   0  0  0  0  0
    0.2042   -2.2118    0.5349 C   0  0  0  0  0
    1.0167   -2.6951    1.7214 C   0  0  0  0  0
    2.0507   -3.6268    1.5389 C   0  0  0  0  0
    2.8010   -4.0770    2.6277 C   0  0  0  0  0
    2.5197   -3.6020    3.9060 C   0  0  0  0  0
    1.4940   -2.6810    4.1051 C   0  0  0  0  0
    0.7426   -2.2295    3.0168 C   0  0  0  0  0
    3.4436   -4.1584    5.2462 Cl  0  0  0  0  0
   -3.9460    0.6302    1.1267 H   0  0  0  0  0
   -2.2675   -1.1056    1.0041 H   0  0  0  0  0
    2.4391   -1.1145   -0.2369 H   0  0  0  0  0
   -1.0670    3.5247   -0.1235 H   0  0  0  0  0
   -3.3422    2.9802    0.5672 H   0  0  0  0  0
    4.9664    0.5769   -1.5630 H   0  0  0  0  0
    0.5021   -2.7647   -0.3671 H   0  0  0  0  0
   -0.8319   -2.5166    0.7053 H   0  0  0  0  0
    2.2828   -4.0083    0.5464 H   0  0  0  0  0
    3.6007   -4.7965    2.4714 H   0  0  0  0  0
    1.2747   -2.3100    5.1031 H   0  0  0  0  0
   -0.0542   -1.5084    3.1878 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  9  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2145822

>  <PubChem CID>
45279720

>  <Formula>
C17H12ClNO3

>  <Molecular Weight>
313.737000

>  <IUPAC Name>
1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC2=C(C=C(C(=O)N2C=C1)C(=O)O)CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC2=C(C=C(C(=O)N2C=C1)C(=O)O)CC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H12ClNO3/c18-13-6-4-11(5-7-13)9-12-10-14(17(21)22)16(20)19-8-2-1-3-15(12)19/h1-8,10H,9H2,(H,21,22)

>  <InChI Key>
AOVHQAMMMJLIHU-UHFFFAOYSA-N

