
 CHEMBL501027

 84 89  0  0  0  0  0  0  0  0999 V2000
    2.6751   -1.2144   -2.1869 C   0  0  0  0  0
    4.1107   -1.6415   -1.8516 C   0  0  0  0  0
    4.5892   -2.6406   -2.9126 C   0  0  0  0  0
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    6.8226   -1.3533   -0.1998 N   0  0  0  0  0
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    4.6952   -1.9166    3.4364 C   0  0  0  0  0
    5.8312   -2.6532    3.0976 C   0  0  0  0  0
    6.5195   -2.4207    1.9009 C   0  0  0  0  0
    4.0144   -2.2181    4.6113 N   0  0  0  0  0
    3.1364   -1.2553    5.2758 C   0  0  0  0  0
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    4.9786    0.4591    5.7692 C   0  0  0  0  0
    5.5489    1.3984    6.7573 N   0  0  0  0  0
    6.1399    0.7113    7.9065 C   0  0  0  0  0
    6.5668    2.2302    6.1053 C   0  0  0  0  0
    4.4638    0.4406    0.5234 C   0  0  0  0  0
    3.8076    1.4682    1.0326 N   0  0  0  0  0
    3.6465    2.3641    0.0160 C   0  0  0  0  0
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    1.9164    7.9032   -0.1329 C   0  0  0  0  0
    5.0744    9.9722   -0.3761 C   0  0  0  0  0
    5.9617   10.4863    0.5870 C   0  0  0  0  0
    6.9291   11.4359    0.2506 C   0  0  0  0  0
    7.0209   11.8784   -1.0604 C   0  0  0  0  0
    6.1614   11.3928   -2.0349 C   0  0  0  0  0
    5.1901   10.4471   -1.6917 C   0  0  0  0  0
    7.9510   12.7837   -1.3908 F   0  0  0  0  0
    2.2440   -0.5975   -1.3923 H   0  0  0  0  0
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    2.6383   -0.6452   -3.1217 H   0  0  0  0  0
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    3.8931   -3.4829   -2.9927 H   0  0  0  0  0
    5.5691   -3.0552   -2.6565 H   0  0  0  0  0
    5.1182    0.0466   -2.7403 H   0  0  0  0  0
    7.7542   -1.7547   -0.1955 H   0  0  0  0  0
    3.3673   -0.3769    2.7159 H   0  0  0  0  0
    6.2033   -3.4218    3.7710 H   0  0  0  0  0
    7.4027   -3.0207    1.6922 H   0  0  0  0  0
    4.5463   -2.7894    5.2619 H   0  0  0  0  0
    2.3574   -1.8365    5.7843 H   0  0  0  0  0
    2.5986   -0.6005    4.5850 H   0  0  0  0  0
    4.2919   -1.1290    7.0797 H   0  0  0  0  0
    3.1344    0.1852    6.8611 H   0  0  0  0  0
    4.5514    1.0435    4.9442 H   0  0  0  0  0
    5.7796   -0.1624    5.3511 H   0  0  0  0  0
    5.3691    0.2199    8.5087 H   0  0  0  0  0
    6.6286    1.4275    8.5770 H   0  0  0  0  0
    6.8814   -0.0374    7.6052 H   0  0  0  0  0
    6.1336    2.7892    5.2682 H   0  0  0  0  0
    7.4048    1.6339    5.7253 H   0  0  0  0  0
    6.9639    2.9735    6.8055 H   0  0  0  0  0
    4.6115    2.2360   -3.2797 H   0  0  0  0  0
    3.6148    4.5087   -3.2021 H   0  0  0  0  0
    2.5816    3.9780    0.9627 H   0  0  0  0  0
    4.2743    5.6853    0.8857 H   0  0  0  0  0
    3.4631    6.9479    1.8177 H   0  0  0  0  0
    5.6138    7.7655    0.9588 H   0  0  0  0  0
    5.1902    7.3065   -0.7035 H   0  0  0  0  0
    2.3952    9.8996   -0.8087 H   0  0  0  0  0
    3.1006    8.5964   -1.7996 H   0  0  0  0  0
    1.6380    8.2236    0.8785 H   0  0  0  0  0
    0.9965    7.8281   -0.7226 H   0  0  0  0  0
    5.8838   10.1539    1.6196 H   0  0  0  0  0
    7.6040   11.8303    1.0026 H   0  0  0  0  0
    6.2511   11.7457   -3.0570 H   0  0  0  0  0
    4.5471   10.0749   -2.4830 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL501027

>  <PubChem CID>
135407979

>  <Formula>
C34H40FN7O2

>  <Molecular Weight>
597.739000

>  <IUPAC Name>
(7S)-2-[3-(dimethylamino)propylamino]-11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)NCCCN(C)C)C3=NC4=C(N13)C=CC(=C4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)NCCCN(C)C)C3=NC4=C(N13)C=CC(=C4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C34H40FN7O2/c1-22(2)31-33(43)38-28-12-9-25(36-14-5-15-39(3)4)21-27(28)32-37-29-20-23(6-13-30(29)42(31)32)34(44)41-18-16-40(17-19-41)26-10-7-24(35)8-11-26/h6-13,20-22,31,36H,5,14-19H2,1-4H3,(H,38,43)/t31-/m0/s1

>  <InChI Key>
GCOKGELLQPRJEF-HKBQPEDESA-N

