
 SCHEMBL9105330

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.0271    0.4960   -1.0084 C   0  0  0  0  0
   -1.5103   -0.1603    0.1195 C   0  0  0  0  0
   -0.6168   -0.7139    1.0358 C   0  0  0  0  0
    0.7642   -0.6053    0.8309 C   0  0  0  0  0
    1.2724    0.0565   -0.3010 C   0  0  0  0  0
    0.3500    0.5965   -1.2203 C   0  0  0  0  0
    2.7157    0.2071   -0.5488 C   0  0  0  0  0
    3.3220   -0.9359   -0.9690 N   0  0  0  0  0
    4.6464   -0.8766   -1.2226 C   0  0  0  0  0
    5.3980    0.2757   -1.1037 C   0  0  0  0  0
    4.7817    1.4613   -0.6954 C   0  0  0  0  0
    3.4003    1.4415   -0.3954 C   0  0  0  0  0
    2.7936    2.6475    0.0327 C   0  0  0  0  0
    3.5204    3.8425    0.1307 C   0  0  0  0  0
    4.8806    3.8446   -0.1837 C   0  0  0  0  0
    5.5068    2.6623   -0.5838 C   0  0  0  0  0
    2.8547    5.1144    0.5461 C   0  0  0  0  0
    3.4657    6.1757    0.4465 O   0  0  0  0  0
    1.5756    4.9765    1.0316 N   0  0  0  0  0
    0.7889    5.9935    1.0249 C   0  0  0  0  0
    0.9999    7.2462    0.5607 N   0  0  0  0  0
   -0.4678    5.8885    1.5130 N   0  0  0  0  0
    6.7085    0.2442   -1.3886 F   0  0  0  0  0
    1.8018   -1.2803    2.0413 Cl  0  0  0  0  0
   -1.7201    0.9260   -1.7276 H   0  0  0  0  0
   -2.5815   -0.2450    0.2852 H   0  0  0  0  0
   -1.0010   -1.2286    1.9132 H   0  0  0  0  0
    0.7091    1.1050   -2.1139 H   0  0  0  0  0
    5.1076   -1.8067   -1.5384 H   0  0  0  0  0
    1.7351    2.6577    0.2859 H   0  0  0  0  0
    5.4611    4.7627   -0.1141 H   0  0  0  0  0
    6.5712    2.6824   -0.8166 H   0  0  0  0  0
    1.9933    7.4132    0.3809 H   0  0  0  0  0
    0.6386    7.9568    1.1859 H   0  0  0  0  0
   -0.7153    4.9216    1.6955 H   0  0  0  0  0
   -1.1562    6.3449    0.9270 H   0  0  0  0  0
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  1  6  1  0  0  0
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  2  3  1  0  0  0
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  3  4  2  0  0  0
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  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL9105330

>  <PubChem CID>
50923585

>  <Formula>
C17H12ClFN4O

>  <Molecular Weight>
342.758000

>  <IUPAC Name>
1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=NC=C(C3=C2C=C(C=C3)C(=O)N=C(N)N)F)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=NC=C(C3=C2C=C(C=C3)C(=O)N=C(N)N)F)Cl

>  <InChI Std. ID>
InChI=1S/C17H12ClFN4O/c18-13-4-2-1-3-11(13)15-12-7-9(16(24)23-17(20)21)5-6-10(12)14(19)8-22-15/h1-8H,(H4,20,21,23,24)

>  <InChI Key>
CURBYWXZHSUAHS-UHFFFAOYSA-N

