count: 49
next: https://chem-rest.pasteur.fr/api/molecules/?f_chemaxon_attributes__NbC__gte=12&f_chemaxon_attributes__NbC__lte=13&format=yaml&limit=10&offset=10&versioned_sources=5%2C4
previous: null
results:
- canonical_smiles:
  - id: 41851
    value: Oc1ccc(Br)cc1\C=N\NC(=O)c1cccnc1
  canonical_smiles_ob:
  - id: 40664
    value: c1cncc(c1)C(=O)N/N=C/c1c(ccc(c1)Br)O
  chemaxon_attributes:
    AromaticRatio: 0.6
    BalabanIndex: 1.4782542771572
    Csp3Ratio: 0.0
    GCMolarRefractivity: 75.6823
    LogD: 0.881334785924868
    LogP: 2.21064962033333
    MeanAtomVolVdW: 7.24936409164682
    MolecularWeight: 318.99564
    NbAcceptorH: 5
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 12
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 29
    NbAtomNonH: 19
    NbBenzLikeRings: 1
    NbBonds: 20
    NbBondsNonH: 20
    NbBr: 1
    NbC: 13
    NbChiralCenters: 0
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 13
    NbCsp3: 0
    NbDonorH: 2
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 14
    NbN: 3
    NbO: 2
    NbRings: 2
    NbRotatableBonds: 3
    RandicIndex: 9.16470379794645
    RotatableBondFraction: 0.15
    SumAtomPolar: 25.2209493142857
    SumAtomVolVdW: 210.231558657758
    TPSA: 74.58
    Ui: 3.90689059560852
    WienerIndex: 812
    id: 27986
  id: 27986
  inchi:
    id: 19056
    value: InChI=1S/C13H10BrN3O2/c14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h1-8,18H,(H,17,19)/b16-8+
  inchi_key:
  - id: 19056
    value: DBMMBUWTQUXOCE-LZYBPNLTSA-N
  inhouse_attributes:
    id: 27961
    nb_sources: 1
  iupac_name:
  - id: 22265
    value: N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
  long_inchi: null
  moe_attributes:
    ASA: 503.621534936526
    ASA_H: 382.209532892257
    ASA_P: 121.412002044269
    ASAmoins: 246.521427489033
    ASAplus: 257.100107447493
    BCUT_PEOE_0: -2.20640830416991
    BCUT_PEOE_1: -0.65812017539989
    BCUT_PEOE_2: 0.70712114523373
    BCUT_PEOE_3: 2.2048480844203
    BCUT_SLOGP_0: -2.35726132213091
    BCUT_SLOGP_1: -0.616398265617755
    BCUT_SLOGP_2: 0.786581884897668
    BCUT_SLOGP_3: 2.36349652024509
    BCUT_SMR_0: -1.8787627031084
    BCUT_SMR_1: -0.477717000917599
    BCUT_SMR_2: 0.915745424006042
    BCUT_SMR_3: 2.53150676328715
    CASAmoins: 853.826964108267
    CASAplus: 890.466222144391
    DASA: 10.5786799584595
    DCASA: 36.6392580361242
    FASA_H: 0.75892212949503
    FASA_P: 0.24107787050497
    FASAmoins: 0.489498856531496
    FASAplus: 0.510501143468504
    FCASAmoins: 1.69537928959684
    FCASAplus: 1.76812071040316
    FCharge: 0
    GCUT_PEOE_0: -0.797872282859517
    GCUT_PEOE_1: -0.43886674784544
    GCUT_PEOE_2: 0.132826372710994
    GCUT_PEOE_3: 2.18030527285823
    GCUT_SLOGP_0: -1.13197694081503
    GCUT_SLOGP_1: -0.31626505549657
    GCUT_SLOGP_2: 0.178094502284235
    GCUT_SLOGP_3: 2.2894299729198
    GCUT_SMR_0: -0.428975428424995
    GCUT_SMR_1: -0.224345175797204
    GCUT_SMR_2: 0.302687792568441
    GCUT_SMR_3: 2.4951396386878
    Kier1: 15.39
    Kier2: 7.69526627218935
    Kier3: 4.79500520291363
    KierA1: 11.7195283740701
    KierA2: 5.76392658928793
    KierA3: 3.54537462891146
    KierFlex: 3.55528953732721
    PCmoins: -3.4635
    PCplus: 3.4635
    PEOE_PCmoins: -1.56063007222203
    PEOE_PCplus: 1.56063007222203
    PEOE_RPCmoins: 0.230160099456985
    PEOE_RPCplus: 0.175110650480702
    PEOE_VSA_FHYD: 0.80416760858028
    PEOE_VSA_FNEG: 0.525003135269928
    PEOE_VSA_FPNEG: 0.111688518559401
    PEOE_VSA_FPOL: 0.19583239141972
    PEOE_VSA_FPOS: 0.474996864730072
    PEOE_VSA_FPPOS: 0.0841438728603194
    PEOE_VSA_HYD: 222.428062287923
    PEOE_VSA_NEG: 145.212799952656
    PEOE_VSA_PNEG: 30.8923917077868
    PEOE_VSA_POL: 54.1660953412424
    PEOE_VSA_POS: 131.381357676509
    PEOE_VSA_PPOS: 23.2737036334556
    PEOE_VSAmoins0: 61.2745196526502
    PEOE_VSAmoins1: 43.6248489901177
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 9.4210396021015
    PEOE_VSAmoins4: 3.87535451995324
    PEOE_VSAmoins5: 19.2494969297555
    PEOE_VSAmoins6: 7.76754025807802
    PEOE_VSAplus0: 37.9525784412212
    PEOE_VSAplus1: 61.5360626186297
    PEOE_VSAplus2: 0.0
    PEOE_VSAplus3: 8.61901298320221
    PEOE_VSAplus4: 10.3241726475329
    PEOE_VSAplus5: 12.9495309859227
    PEOE_VSAplus6: 0.0
    Q_PCmoins: -3.4635
    Q_PCplus: 3.4635
    Q_RPCmoins: 0.17900967229681
    Q_RPCplus: 0.157008806120976
    Q_VSA_FHYD: 0.678402233231087
    Q_VSA_FNEG: 0.525003135269928
    Q_VSA_FPNEG: 0.145749395632345
    Q_VSA_FPOL: 0.321597766768913
    Q_VSA_FPOS: 0.474996864730072
    Q_VSA_FPPOS: 0.175848371136568
    Q_VSA_HYD: 187.642094234297
    Q_VSA_NEG: 145.212799952656
    Q_VSA_PNEG: 40.3134313098883
    Q_VSA_POL: 88.9520633948681
    Q_VSA_POS: 131.381357676509
    Q_VSA_PPOS: 48.6386320849798
    RPCmoins: 0.17900967229681
    RPCplus: 0.157008806120976
    SMR: 7.5104
    SMR_VSA0: 23.8622162818871
    SMR_VSA1: 58.8337633973333
    SMR_VSA2: 20.943333017905
    SMR_VSA3: 11.6145779960643
    SMR_VSA4: 0.0
    SMR_VSA5: 122.644635603492
    SMR_VSA6: 5.2587835864813
    SMR_VSA7: 63.1684505423382
    SlogP: 2.3136
    SlogP_VSA0: 43.273454984103
    SlogP_VSA1: 22.0443131346116
    SlogP_VSA2: 17.2143569453453
    SlogP_VSA3: 0.0
    SlogP_VSA4: 30.2333661833672
    SlogP_VSA5: 19.718111883005
    SlogP_VSA6: 0.0
    SlogP_VSA7: 122.644635603492
    SlogP_VSA8: 0.0
    SlogP_VSA9: 51.1975216915771
    VAdjEq: 0.502334281286745
    VAdjMa: 5.32192809488736
    VDistEq: 3.29716395752139
    VDistMa: 8.16345178611423
    VSA: 283.790174544054
    Weight: 320.145994262695
    a_acc: 4
    a_acid: 0
    a_aro: 12
    a_base: 0
    a_count: 29
    a_don: 2
    a_donacc: 6
    a_heavy: 19
    a_hyd: 12
    a_nB: 0
    a_nBr: 1
    a_nC: 13
    a_nCl: 0
    a_nF: 0
    a_nH: 10
    a_nI: 0
    a_nN: 3
    a_nO: 2
    a_nP: 0
    a_nS: 0
    apol: 37.50193
    b_1rotN: 3
    b_1rotR: 0.15
    b_ar: 12
    b_count: 30
    b_double: 2
    b_heavy: 20
    b_max1len: 1
    b_rotN: 4
    b_rotR: 0.2
    b_single: 16
    b_triple: 0
    balabanJ: 1.65182051390356
    bpol: 15.16007
    chi0: 13.6649259390002
    chi0_C: 8.54360559544051
    chi0v: 11.3326522426047
    chi0v_C: 7.11880215351701
    chi1: 9.16470379794645
    chi1_C: 5.02440469991371
    chi1v: 6.17864085819903
    chi1v_C: 3.52072594216369
    chiral: 0
    chiral_u: 0
    dens: 1.25930504295722
    density: 0.921967477433787
    diameter: 11
    dipole: 1.07210087071579
    dipoleX: -0.69896903333333
    dipoleY: -0.496296183333335
    dipoleZ: -0.00714358333333413
    glob: 0.0200073717141111
    id: 22970
    lip_acc: 5
    lip_don: 2
    lip_druglike: 1
    lip_violation: 0
    logPow: 2.985
    logS: -3.00845
    mr: 7.57735771549104
    mutagenic: 0
    nmol: 1
    npr1: 0.101491204931274
    npr2: 0.916418235162415
    opr_brigid: 13
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 3
    opr_violation: 0
    petitjean: 0.454545454545455
    petitjeanSC: 0.833333333333333
    pmi: 6315.06348488721
    pmi1: 632.455282692721
    pmi2: 5737.69137483612
    pmi3: 6259.98031224559
    pmiX: 3917.71669823098
    pmiY: 1570.94206266522
    pmiZ: 826.404723991018
    radius: 6
    reactive: 0
    rgyr: 4.44073788893907
    rings: 2
    rsynth: 1.0
    std_dim1: 4.02814016263134
    std_dim2: 1.32785606905332
    std_dim3: 0.552519231192223
    vdw_area: 276.594157629165
    vdw_vol: 347.242177474543
    vol: 254.229166666667
    vsa_acc: 28.670536531857
    vsa_acid: 0.0
    vsa_base: 0.0
    vsa_don: 9.4210396021015
    vsa_hyd: 178.39414087477
    vsa_other: 33.2490371265915
    vsa_pol: 51.6584969793148
    vsurf_A: 3.75671539807799
    vsurf_CP: 0.126140924789315
    vsurf_CW1: 2.82532217726407
    vsurf_CW2: 2.24527094109949
    vsurf_CW3: 1.3001379721453
    vsurf_CW4: 0.589062039057691
    vsurf_CW5: 0.298105901708658
    vsurf_CW6: 0.100880414737689
    vsurf_CW7: 0.00589259235689171
    vsurf_CW8: 0.000362870545634832
    vsurf_D1: 817.020833333333
    vsurf_D2: 473.291666666667
    vsurf_D3: 340.875
    vsurf_D4: 283.145833333333
    vsurf_D5: 243.979166666667
    vsurf_D6: 210.708333333333
    vsurf_D7: 132.458333333333
    vsurf_D8: 80.75
    vsurf_DD12: 0.769672331458316
    vsurf_DD13: 0.652368927062183
    vsurf_DD23: 0.77022005725994
    vsurf_DW12: 1.18478979561074
    vsurf_DW13: 5.34873206032995
    vsurf_DW23: 5.55641196725227
    vsurf_EDmin1: -2.42833810278852
    vsurf_EDmin2: -2.41084449012206
    vsurf_EDmin3: -2.39069584714055
    vsurf_EWmin1: -5.43489083803924
    vsurf_EWmin2: -5.35119595422679
    vsurf_EWmin3: -5.2680317626458
    vsurf_G: 1.29362871976354
    vsurf_HB1: 278.25
    vsurf_HB2: 295.5625
    vsurf_HB3: 242.020833333333
    vsurf_HB4: 97.4791666666667
    vsurf_HB5: 37.25
    vsurf_HB6: 9.14583333333333
    vsurf_HB7: 0.458333333333333
    vsurf_HB8: 0.104166666666667
    vsurf_HL1: 0.13118606001482
    vsurf_HL2: 0.0421671336912834
    vsurf_ID1: 0.412184064825007
    vsurf_ID2: 0.39060324528432
    vsurf_ID3: 0.500102931326792
    vsurf_ID4: 0.5293076586745
    vsurf_ID5: 0.568055845428488
    vsurf_ID6: 0.583932104056765
    vsurf_ID7: 0.335602703308671
    vsurf_ID8: 0.339896966154019
    vsurf_IW1: 1.32060010640779
    vsurf_IW2: 2.18063582590822
    vsurf_IW3: 3.06531277337979
    vsurf_IW4: 3.56161696221185
    vsurf_IW5: 3.68670093514213
    vsurf_IW6: 3.83546331348438
    vsurf_IW7: 5.81941724426513
    vsurf_IW8: 0.701700436832724
    vsurf_R: 1.361210025674
    vsurf_S: 453.658832568227
    vsurf_V: 617.520833333333
    vsurf_W1: 1200.04166666667
    vsurf_W2: 669.541666666667
    vsurf_W3: 319.854166666667
    vsurf_W4: 114.916666666667
    vsurf_W5: 44.6666666666667
    vsurf_W6: 11.9583333333333
    vsurf_W7: 0.770833333333333
    vsurf_W8: 0.104166666666667
    vsurf_Wp1: 921.791666666667
    vsurf_Wp2: 373.979166666667
    vsurf_Wp3: 77.8333333333333
    vsurf_Wp4: 17.4375
    vsurf_Wp5: 7.41666666666667
    vsurf_Wp6: 2.8125
    vsurf_Wp7: 0.3125
    vsurf_Wp8: 0.0
    weinerPath: 812
    weinerPol: 25
    zagreb: 92
  molecules:
  - in_source_id:
      id: 22957
      value: IPPIDB-1682
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
- canonical_smiles:
  - id: 41751
    value: Cc1noc(C)c1-c1ccc(C)c(c1)S(N)(=O)=O
  canonical_smiles_ob:
  - id: 40484
    value: c1cc(cc(c1C)S(=O)(=O)N)c1c(noc1C)C
  - id: 45600
    value: Cc1onc(C)c1c1ccc(C)c(c1)S(=O)(=O)N
  chemaxon_attributes:
    AromaticRatio: 0.578947368421053
    BalabanIndex: 1.96339280030118
    Csp3Ratio: 0.25
    GCMolarRefractivity: 69.5765
    LogD: 0.00324786925027313
    LogP: 1.43540022866667
    MeanAtomVolVdW: 6.27312475646685
    MolecularWeight: 266.072513493
    NbAcceptorH: 5
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 11
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 32
    NbAtomNonH: 18
    NbBenzLikeRings: 1
    NbBonds: 19
    NbBondsNonH: 19
    NbBr: 0
    NbC: 12
    NbChiralCenters: 0
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 9
    NbCsp3: 3
    NbDonorH: 2
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 13
    NbN: 2
    NbO: 3
    NbRings: 2
    NbRotatableBonds: 2
    RandicIndex: 8.3035490182802
    RotatableBondFraction: 0.105263157894737
    SumAtomPolar: 24.0907170714286
    SumAtomVolVdW: 200.739992206939
    TPSA: 86.19
    Ui: 3.8073549220576
    WienerIndex: 568
    id: 9008
  id: 9008
  inchi:
    id: 18943
    value: InChI=1S/C12H14N2O3S/c1-7-4-5-10(6-11(7)18(13,15)16)12-8(2)14-17-9(12)3/h4-6H,1-3H3,(H2,13,15,16)
  inchi_key:
  - id: 18943
    value: CRSZBBYHHDCMTP-UHFFFAOYSA-N
  inhouse_attributes:
    id: 9000
    nb_sources: 2
  iupac_name:
  - id: 22209
    value: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide
  long_inchi: null
  moe_attributes:
    ASA: 465.622159166667
    ASA_H: 319.7561175
    ASA_P: 145.866040833333
    ASAmoins: 159.669130833333
    ASAplus: 159.523306666667
    BCUT_PEOE_0: -2.3597312
    BCUT_PEOE_1: -0.28092709
    BCUT_PEOE_2: 0.42272303
    BCUT_PEOE_3: 2.4185753
    BCUT_SLOGP_0: -2.5757692
    BCUT_SLOGP_1: -0.31378511
    BCUT_SLOGP_2: 0.46288389
    BCUT_SLOGP_3: 2.4891887
    BCUT_SMR_0: -2.0535614
    BCUT_SMR_1: -0.089937098
    BCUT_SMR_2: 0.62509304
    BCUT_SMR_3: 2.7505972
    CASAmoins: 543.513711666667
    CASAplus: 543.017339166667
    DASA: 3.31514495833333
    DCASA: 11.2847534916667
    FASA_H: 0.686725804166667
    FASA_P: 0.313274203333333
    FASAmoins: 0.3429102975
    FASAplus: 0.342601906666667
    FCASAmoins: 1.16726664166667
    FCASAplus: 1.166216875
    FCharge: 0
    GCUT_PEOE_0: -0.80352014
    GCUT_PEOE_1: -0.35930449
    GCUT_PEOE_2: -0.0368318
    GCUT_PEOE_3: 2.472677
    GCUT_SLOGP_0: -1.3482869
    GCUT_SLOGP_1: -0.33718261
    GCUT_SLOGP_2: 0.034782019
    GCUT_SLOGP_3: 2.5606904
    GCUT_SMR_0: -0.48751456
    GCUT_SMR_1: -0.12714832
    GCUT_SMR_2: 0.14092429
    GCUT_SMR_3: 2.7461512
    Kier1: 14.409972
    Kier2: 5.1747918
    Kier3: 2.9629629
    KierA1: 12.413458
    KierA2: 4.4161496
    KierA3: 2.5110574
    KierFlex: 3.0455382
    PCmoins: -3.404
    PCplus: 3.404
    PEOE_PCmoins: -1.2631006
    PEOE_PCplus: 1.2631006
    PEOE_RPCmoins: 0.28426453
    PEOE_RPCplus: 0.22585422
    PEOE_VSA_FHYD: 0.83511603
    PEOE_VSA_FNEG: 0.5514316
    PEOE_VSA_FPNEG: 0.1484964
    PEOE_VSA_FPOL: 0.16488397
    PEOE_VSA_FPOS: 0.44856837
    PEOE_VSA_FPPOS: 0.016387567
    PEOE_VSA_HYD: 213.24872
    PEOE_VSA_NEG: 140.80928
    PEOE_VSA_PNEG: 37.918884
    PEOE_VSA_POL: 42.103485
    PEOE_VSA_POS: 114.54292
    PEOE_VSA_PPOS: 4.1846013
    PEOE_VSAmoins0: 70.706474
    PEOE_VSAmoins1: 23.140165
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 9.0437498
    PEOE_VSAmoins4: 32.016521
    PEOE_VSAmoins5: 0.0
    PEOE_VSAmoins6: 5.9023595
    PEOE_VSAplus0: 67.940651
    PEOE_VSAplus1: 33.959152
    PEOE_VSAplus2: 8.458519
    PEOE_VSAplus3: 0.0
    PEOE_VSAplus4: 0.0
    PEOE_VSAplus5: 4.1846013
    PEOE_VSAplus6: 0.0
    Q_PCmoins: -3.404
    Q_PCplus: 3.404
    Q_RPCmoins: 0.28730905
    Q_RPCplus: 0.42508814
    Q_VSA_FHYD: 0.68949097
    Q_VSA_FNEG: 0.43732855
    Q_VSA_FPNEG: 0.20342702
    Q_VSA_FPOL: 0.31050906
    Q_VSA_FPOS: 0.56267142
    Q_VSA_FPPOS: 0.10708204
    Q_VSA_HYD: 176.06303
    Q_VSA_NEG: 111.67281
    Q_VSA_PNEG: 51.945534
    Q_VSA_POL: 79.289169
    Q_VSA_POS: 143.6794
    Q_VSA_PPOS: 27.343634
    RPCmoins: 0.28730905
    RPCplus: 0.42508814
    SMR: 6.7523198
    SMR_VSA0: 57.905807
    SMR_VSA1: 19.596598
    SMR_VSA2: 1.5507339
    SMR_VSA3: 11.391144
    SMR_VSA4: 37.662582
    SMR_VSA5: 52.929554
    SMR_VSA6: 0.0
    SMR_VSA7: 106.61879
    SlogP: 1.91426
    SlogP_VSA0: 31.291433
    SlogP_VSA1: 67.768288
    SlogP_VSA2: 6.6407428
    SlogP_VSA3: 0.0
    SlogP_VSA4: 11.391144
    SlogP_VSA5: 11.284855
    SlogP_VSA6: 0.0
    SlogP_VSA7: 59.300701
    SlogP_VSA8: 0.0
    SlogP_VSA9: 99.978043
    VAdjEq: 0.52150291
    VAdjMa: 5.2479277
    VDistEq: 2.766407
    VDistMa: 8.0682325
    VSA: 276.5416275
    Weight: 266.32098
    a_acc: 3
    a_acid: 0
    a_aro: 11
    a_base: 0
    a_count: 32
    a_don: 1
    a_donacc: 4
    a_heavy: 18
    a_hyd: 11
    a_nB: 0
    a_nBr: 0
    a_nC: 12
    a_nCl: 0
    a_nF: 0
    a_nH: 14
    a_nI: 0
    a_nN: 2
    a_nO: 3
    a_nP: 0
    a_nS: 1
    apol: 37.961102
    b_1rotN: 2
    b_1rotR: 0.10526316
    b_ar: 11
    b_count: 33
    b_double: 0
    b_heavy: 19
    b_max1len: 3
    b_rotN: 2
    b_rotR: 0.10526316
    b_single: 22
    b_triple: 0
    balabanJ: 2.0866425
    bpol: 23.036898
    chi0: 13.499636
    chi0_C: 8.5854216
    chi0v: 11.206104
    chi0v_C: 7.7320509
    chi1: 8.3035488
    chi1_C: 5.1983771
    chi1v: 6.9178181
    chi1v_C: 3.9880338
    chiral: 0
    chiral_u: 0
    dens: 1.11772704166667
    density: 0.81206918
    diameter: 7
    dipole: 0.913799471666667
    dipoleX: -0.436446925
    dipoleY: 0.539992329083333
    dipoleZ: -0.2865713375
    glob: 0.15844885
    id: 24624
    lip_acc: 5
    lip_don: 2
    lip_druglike: 1
    lip_violation: 0
    logPow: 1.388
    logS: -3.4714701
    mr: 6.9858055
    mutagenic: 0
    nmol: 1
    npr1: 0.2731265525
    npr2: 0.871904458333333
    opr_brigid: 11
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 2
    opr_violation: 0
    petitjean: 0.42857143
    petitjeanSC: 0.75
    pmi: 2785.62223333333
    pmi1: 709.360600833333
    pmi2: 2264.582525
    pmi3: 2597.30131666667
    pmiX: 2039.22953333333
    pmiY: 467.330579166667
    pmiZ: 279.062075833333
    radius: 4
    reactive: 0
    rgyr: 3.234134775
    rings: 2
    rsynth: 1.0
    std_dim1: 2.77523671666667
    std_dim2: 1.84008455833333
    std_dim3: 1.0995228875
    vdw_area: 255.3522
    vdw_vol: 327.95358
    vol: 238.270833333333
    vsa_acc: 42.901787
    vsa_acid: 0.0
    vsa_base: 0.0
    vsa_don: 20.13512
    vsa_hyd: 153.1606
    vsa_other: 24.466488
    vsa_pol: 63.036903
    vsurf_A: 3.40095184166667
    vsurf_CP: 0.119066790833333
    vsurf_CW1: 2.7559624
    vsurf_CW2: 2.188776325
    vsurf_CW3: 1.49201175
    vsurf_CW4: 0.77733326
    vsurf_CW5: 0.33680345
    vsurf_CW6: 0.0929436681666667
    vsurf_CW7: 0.00572313748083333
    vsurf_CW8: 0.0
    vsurf_D1: 607.135416666667
    vsurf_D2: 339.677083333333
    vsurf_D3: 257.770833333333
    vsurf_D4: 215.666666666667
    vsurf_D5: 180.364583333333
    vsurf_D6: 137.135416666667
    vsurf_D7: 73.1041666666667
    vsurf_D8: 39.7395833333333
    vsurf_DD12: 1.6153724675
    vsurf_DD13: 1.77489279416667
    vsurf_DD23: 1.66375396416667
    vsurf_DW12: 4.0983662075
    vsurf_DW13: 1.72913670833333
    vsurf_DW23: 3.3598230675
    vsurf_EDmin1: -2.58269306666667
    vsurf_EDmin2: -2.49235219166667
    vsurf_EDmin3: -2.442196575
    vsurf_EWmin1: -5.54727575833333
    vsurf_EWmin2: -5.43998744166667
    vsurf_EWmin3: -5.2955004
    vsurf_G: 1.25417180833333
    vsurf_HB1: 220.229166666667
    vsurf_HB2: 306.885416666667
    vsurf_HB3: 239.78125
    vsurf_HB4: 99.25
    vsurf_HB5: 30.7083333333333
    vsurf_HB6: 5.77083333333333
    vsurf_HB7: 0.333333333333333
    vsurf_HB8: 0.0
    vsurf_HL1: 0.174983271666667
    vsurf_HL2: 0.049163602
    vsurf_ID1: 0.929951545
    vsurf_ID2: 1.09437993333333
    vsurf_ID3: 1.21509338333333
    vsurf_ID4: 1.44592995833333
    vsurf_ID5: 1.72361336666667
    vsurf_ID6: 2.03744456666667
    vsurf_ID7: 2.198242775
    vsurf_ID8: 2.20138514166667
    vsurf_IW1: 0.471728364166667
    vsurf_IW2: 1.11167960333333
    vsurf_IW3: 1.65153805
    vsurf_IW4: 2.01543970833333
    vsurf_IW5: 2.22931565833333
    vsurf_IW6: 2.36530794166667
    vsurf_IW7: 3.04199410833333
    vsurf_IW8: 0.0
    vsurf_R: 1.37911665833333
    vsurf_S: 424.344266666667
    vsurf_V: 585.21875
    vsurf_W1: 1051.85416666667
    vsurf_W2: 650.458333333333
    vsurf_W3: 352.822916666667
    vsurf_W4: 132.854166666667
    vsurf_W5: 44.96875
    vsurf_W6: 10.5729166666667
    vsurf_W7: 0.791666666666667
    vsurf_W8: 0.0
    vsurf_Wp1: 831.625
    vsurf_Wp2: 343.572916666667
    vsurf_Wp3: 113.041666666667
    vsurf_Wp4: 33.6041666666667
    vsurf_Wp5: 14.2604166666667
    vsurf_Wp6: 4.80208333333333
    vsurf_Wp7: 0.458333333333333
    vsurf_Wp8: 0.0
    weinerPath: 568
    weinerPol: 28
    zagreb: 96
  molecules:
  - in_source_id:
      id: 24610
      value: CHEMBL2181701
    versioned_source:
      folder_path: /data/MOE-CSV/TIMBAL/INPUT-TIMBAL
      id: 5
      source:
        id: 5
        url_generator: https://www.ebi.ac.uk/chembl/compound/inspect/{in_source_id}
        value: TIMBAL
      source_version: ''
      timestamp: '2018-06-29T14:39:53.771134Z'
  - in_source_id:
      id: 22900
      value: IPPIDB-1630
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
- canonical_smiles:
  - id: 43594
    value: C[C@H](N)C(=O)Nc1ccc2c(C)cc(C)nc2n1
  canonical_smiles_ob:
  - id: 43594
    value: C[C@H](N)C(=O)Nc1ccc2c(C)cc(C)nc2n1
  - id: 44407
    value: '[C@H](C(=O)Nc1ccc2c(n1)nc(cc2C)C)(N)C'
  chemaxon_attributes:
    AromaticRatio: 0.578947368421053
    BalabanIndex: 1.78732037434909
    Csp3Ratio: 0.30769232
    GCMolarRefractivity: 72.058
    LogD: -3.19668996949226
    LogP: 1.359826454
    MeanAtomVolVdW: 5.75891898686114
    MolecularWeight: 244.132411151
    NbAcceptorH: 5
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 11
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 34
    NbAtomNonH: 18
    NbBenzLikeRings: 0
    NbBonds: 19
    NbBondsNonH: 19
    NbBr: 0
    NbC: 13
    NbChiralCenters: 1
    NbCircuits: 3
    NbCl: 0
    NbCsp2: 9
    NbCsp3: 4
    NbDonorH: 3
    NbDoubleBonds: 1
    NbF: 0
    NbI: 0
    NbMultBonds: 12
    NbN: 4
    NbO: 1
    NbRings: 2
    NbRotatableBonds: 2
    RandicIndex: 8.46923425058676
    RotatableBondFraction: 0.105263157894737
    SumAtomPolar: 22.0875175238095
    SumAtomVolVdW: 195.803245553279
    TPSA: 82.52
    Ui: 3.70043971814109
    WienerIndex: 622
    id: 8303
  id: 8303
  inchi:
    id: 21275
    value: InChI=1S/C13H16N4O/c1-7-6-8(2)15-12-10(7)4-5-11(16-12)17-13(18)9(3)14/h4-6,9H,14H2,1-3H3,(H,15,16,17,18)/t9-/m0/s1
  inchi_key:
  - id: 21275
    value: NEVIWLQURZYMJU-VIFPVBQESA-N
  inhouse_attributes:
    id: 8296
    nb_sources: 2
  iupac_name:
  - id: 23258
    value: (2S)-2-amino-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)propanamide
  long_inchi: null
  moe_attributes:
    ASA: 497.383015546033
    ASA_H: 327.78875296266
    ASA_P: 169.594262583374
    ASAmoins: 154.601707407667
    ASAplus: 337.012814472064
    BCUT_PEOE_0: -2.48927390091089
    BCUT_PEOE_1: -0.435292330075837
    BCUT_PEOE_2: 0.430137747835857
    BCUT_PEOE_3: 2.56541269109729
    BCUT_SLOGP_0: -3.3026128517903
    BCUT_SLOGP_1: -0.402211951055491
    BCUT_SLOGP_2: 0.451894302209945
    BCUT_SLOGP_3: 2.41989102619533
    BCUT_SMR_0: -2.31742290685327
    BCUT_SMR_1: -0.249078903224629
    BCUT_SMR_2: 0.58607029875835
    BCUT_SMR_3: 2.74478576796182
    CASAmoins: 654.970133432583
    CASAplus: 1764.76760298296
    DASA: 182.411107064396
    DCASA: 1109.79746955038
    FASA_H: 0.658992342675877
    FASA_P: 0.341007657324123
    FASAmoins: 0.310834780010413
    FASAplus: 0.677566213245247
    FCASAmoins: 1.31685154551411
    FCASAplus: 3.54807547565874
    FCharge: 1
    GCUT_PEOE_0: -0.844911595392147
    GCUT_PEOE_1: -0.34463397127354
    GCUT_PEOE_2: 0.146893167611464
    GCUT_PEOE_3: 2.44054595468567
    GCUT_SLOGP_0: -2.23492026860755
    GCUT_SLOGP_1: -0.326199339755928
    GCUT_SLOGP_2: 0.075958362569884
    GCUT_SLOGP_3: 2.49212228868441
    GCUT_SMR_0: -0.640655645752027
    GCUT_SMR_1: -0.18558936247708
    GCUT_SMR_2: 0.132693733097812
    GCUT_SMR_3: 2.70876058018936
    Kier1: 14.409972299169
    Kier2: 5.96982167352538
    Kier3: 3.52617079889807
    KierA1: 10.2681118421053
    KierA2: 4.16100257201646
    KierA3: 2.41774644168962
    KierFlex: 2.37364665470848
    PCmoins: -3.8035
    PCplus: 4.8035
    PEOE_PCmoins: -1.57150256636587
    PEOE_PCplus: 2.57150256636587
    PEOE_RPCmoins: 0.223479690778396
    PEOE_RPCplus: 0.134368249740082
    PEOE_VSA_FHYD: 0.748818703091391
    PEOE_VSA_FNEG: 0.46923075865963
    PEOE_VSA_FPNEG: 0.101176075035274
    PEOE_VSA_FPOL: 0.251181296908609
    PEOE_VSA_FPOS: 0.530769241340371
    PEOE_VSA_FPPOS: 0.150005221873335
    PEOE_VSA_HYD: 193.720491911181
    PEOE_VSA_NEG: 121.390682433724
    PEOE_VSA_PNEG: 26.1743983484393
    PEOE_VSA_POL: 64.9809682839686
    PEOE_VSA_POS: 137.310777761426
    PEOE_VSA_PPOS: 38.8065699355293
    PEOE_VSAmoins0: 95.2162840852848
    PEOE_VSAmoins1: 0.0
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 0.0
    PEOE_VSAmoins4: 11.3651521687984
    PEOE_VSAmoins5: 13.5669208453563
    PEOE_VSAmoins6: 1.24232533428462
    PEOE_VSAplus0: 47.296564884436
    PEOE_VSAplus1: 12.7961580247329
    PEOE_VSAplus2: 15.4559487200509
    PEOE_VSAplus3: 22.9555361966767
    PEOE_VSAplus4: 0.0
    PEOE_VSAplus5: 12.9495309859227
    PEOE_VSAplus6: 25.8570389496066
    Q_PCmoins: -3.8035
    Q_PCplus: 4.8035
    Q_RPCmoins: 0.224267122387275
    Q_RPCplus: 0.129072551264703
    Q_VSA_FHYD: 0.616828342918219
    Q_VSA_FNEG: 0.251825597455493
    Q_VSA_FPNEG: 0.101176075035274
    Q_VSA_FPOL: 0.383171657081781
    Q_VSA_FPOS: 0.748174402544507
    Q_VSA_FPPOS: 0.281995582046508
    Q_VSA_HYD: 159.574393002698
    Q_VSA_NEG: 65.1476497762521
    Q_VSA_PNEG: 26.1743983484393
    Q_VSA_POL: 99.127067192452
    Q_VSA_POS: 193.553810418898
    Q_VSA_PPOS: 72.9526688440127
    RPCmoins: 0.224267122387275
    RPCplus: 0.129072551264703
    SMR: 6.99918
    SMR_VSA0: 23.8622162818871
    SMR_VSA1: 33.5710590962605
    SMR_VSA2: 32.8971874720655
    SMR_VSA3: 9.92429119269014
    SMR_VSA4: 24.6269448114904
    SMR_VSA5: 52.9295530276808
    SMR_VSA6: 5.2587835864813
    SMR_VSA7: 99.9780446078416
    SlogP: 0.81554
    SlogP_VSA0: 32.8971874720655
    SlogP_VSA1: 56.8405933657721
    SlogP_VSA2: 27.8441849703122
    SlogP_VSA3: 0.0
    SlogP_VSA4: 5.94232250426508
    SlogP_VSA5: 0.0
    SlogP_VSA6: 0.0
    SlogP_VSA7: 57.2178269998309
    SlogP_VSA8: 0.0
    SlogP_VSA9: 102.305964764152
    VAdjEq: 0.52150294168254
    VAdjMa: 5.24792751344359
    VDistEq: 3.04069055870214
    VDistMa: 8.02960520781431
    VSA: 281.980055025062
    Weight: 245.305995307922
    a_acc: 3
    a_acid: 0
    a_aro: 10
    a_base: 1
    a_count: 35
    a_don: 1
    a_donacc: 4
    a_heavy: 18
    a_hyd: 10
    a_nB: 0
    a_nBr: 0
    a_nC: 13
    a_nCl: 0
    a_nF: 0
    a_nH: 17
    a_nI: 0
    a_nN: 4
    a_nO: 1
    a_nP: 0
    a_nS: 0
    apol: 39.417481
    b_1rotN: 2
    b_1rotR: 0.105263157894737
    b_ar: 11
    b_count: 36
    b_double: 1
    b_heavy: 19
    b_max1len: 4
    b_rotN: 3
    b_rotR: 0.157894736842105
    b_single: 24
    b_triple: 0
    balabanJ: 1.89930523637858
    bpol: 21.522519
    chi0: 13.2840925714467
    chi0_C: 9.16277222788703
    chi0v: 10.8191833394088
    chi0v_C: 8.3094010767585
    chi1: 8.46923425058676
    chi1_C: 4.86504396942433
    chi1v: 5.86085890219274
    chi1v_C: 3.85405927549702
    chiral: 1
    chiral_u: 0
    dens: 0.999722930819944
    density: 0.719575891026552
    diameter: 9
    dipole: 4.64855536192017
    dipoleX: -4.32045834687442
    dipoleY: -1.46147189871377
    dipoleZ: 0.582159114027408
    glob: 0.0288379880850175
    id: 23970
    lip_acc: 5
    lip_don: 4
    lip_druglike: 1
    lip_violation: 0
    logPow: 0.796000000000001
    logS: -3.71974
    mr: 7.03672637273792
    mutagenic: 0
    nmol: 1
    npr1: 0.162139519960904
    npr2: 0.860050455934865
    opr_brigid: 11
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 2
    opr_violation: 0
    petitjean: 0.444444444444444
    petitjeanSC: 0.8
    pmi: 3159.26159766877
    pmi1: 505.083424693682
    pmi2: 2688.81489071294
    pmi3: 3124.62487993091
    pmiX: 2261.94275313676
    pmiY: 714.826480271711
    pmiZ: 182.4923642603
    radius: 5
    reactive: 0
    rgyr: 3.58828423002781
    rings: 2
    rsynth: 1.0
    std_dim1: 3.87425762670537
    std_dim2: 1.76691049414398
    std_dim3: 0.657670520980363
    vdw_area: 258.70146019515
    vdw_vol: 340.903577569253
    vol: 245.375
    vsa_acc: 24.9320730141547
    vsa_acid: 0.0
    vsa_base: 17.7424895784785
    vsa_don: 23.4250656628776
    vsa_hyd: 153.467014137698
    vsa_other: 35.3306564095359
    vsa_pol: 48.3571386770323
    vsurf_A: 4.61364510615475
    vsurf_CP: 0.119259748570648
    vsurf_CW1: 2.77617301145861
    vsurf_CW2: 1.98937448888648
    vsurf_CW3: 1.24226907008892
    vsurf_CW4: 0.581198842467315
    vsurf_CW5: 0.344237867623254
    vsurf_CW6: 0.187677241751413
    vsurf_CW7: 0.110916803641025
    vsurf_CW8: 0.0681454212882708
    vsurf_D1: 658.375
    vsurf_D2: 391.0625
    vsurf_D3: 308.8125
    vsurf_D4: 263.6875
    vsurf_D5: 225.6875
    vsurf_D6: 159.9375
    vsurf_D7: 95.0
    vsurf_D8: 57.625
    vsurf_DD12: 3.5
    vsurf_DD13: 0.5
    vsurf_DD23: 3.75960120260132
    vsurf_DW12: 0.5
    vsurf_DW13: 2.07002747232013
    vsurf_DW23: 2.40394327646598
    vsurf_EDmin1: -2.49655516501138
    vsurf_EDmin2: -2.48251730801978
    vsurf_EDmin3: -2.48147150811841
    vsurf_EWmin1: -9.13197422536466
    vsurf_EWmin2: -8.87357676852588
    vsurf_EWmin3: -8.74257426401206
    vsurf_G: 1.27685166708178
    vsurf_HB1: 122.375
    vsurf_HB2: 121.125
    vsurf_HB3: 154.375
    vsurf_HB4: 79.375
    vsurf_HB5: 47.3125
    vsurf_HB6: 28.375
    vsurf_HB7: 16.3125
    vsurf_HB8: 9.375
    vsurf_HL1: 0.204389419956334
    vsurf_HL2: 0.120456776615584
    vsurf_ID1: 1.34344669990807
    vsurf_ID2: 1.35674407078963
    vsurf_ID3: 1.48586996724979
    vsurf_ID4: 1.72461139584365
    vsurf_ID5: 2.10448996203862
    vsurf_ID6: 2.50964136350482
    vsurf_ID7: 2.00871998224761
    vsurf_ID8: 1.56005099837882
    vsurf_IW1: 0.876767154193259
    vsurf_IW2: 2.11699467098086
    vsurf_IW3: 2.94275183552868
    vsurf_IW4: 3.31489968798616
    vsurf_IW5: 3.2952855627098
    vsurf_IW6: 3.32809631809069
    vsurf_IW7: 3.35555634658011
    vsurf_IW8: 3.53896707610626
    vsurf_R: 1.35212394982074
    vsurf_S: 430.43446049843
    vsurf_V: 582.0
    vsurf_W1: 1052.6875
    vsurf_W2: 599.125
    vsurf_W3: 312.6875
    vsurf_W4: 124.375
    vsurf_W5: 63.0
    vsurf_W6: 31.625
    vsurf_W7: 16.375
    vsurf_W8: 9.375
    vsurf_Wp1: 930.3125
    vsurf_Wp2: 478.0
    vsurf_Wp3: 158.3125
    vsurf_Wp4: 45.0
    vsurf_Wp5: 15.6875
    vsurf_Wp6: 3.25
    vsurf_Wp7: 0.0625
    vsurf_Wp8: 0.0
    weinerPath: 622
    weinerPol: 27
    zagreb: 92
  molecules:
  - in_source_id:
      id: 23956
      value: IPPIDB-9
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
  - in_source_id:
      id: 28392
      value: CHEMBL180851
    versioned_source:
      folder_path: /data/MOE-CSV/TIMBAL/INPUT-TIMBAL
      id: 5
      source:
        id: 5
        url_generator: https://www.ebi.ac.uk/chembl/compound/inspect/{in_source_id}
        value: TIMBAL
      source_version: ''
      timestamp: '2018-06-29T14:39:53.771134Z'
- canonical_smiles:
  - id: 42730
    value: C[C@H](N)C(=O)Nc1nc(cs1)-c1ccc(Cl)c(C)c1
  canonical_smiles_ob:
  - id: 42840
    value: '[C@H](C(=O)Nc1scc(n1)c1ccc(c(c1)C)Cl)(N)C'
  - id: 53921
    value: C[C@H](N)C(=O)Nc1nc(cs1)c1ccc(Cl)c(C)c1
  chemaxon_attributes:
    AromaticRatio: 0.55
    BalabanIndex: 1.60602089716743
    Csp3Ratio: 0.23076923
    GCMolarRefractivity: 78.0665
    LogD: 0.28650269831411
    LogP: 2.44550505767955
    MeanAtomVolVdW: 6.66483292377344
    MolecularWeight: 295.054611
    NbAcceptorH: 4
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 11
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 33
    NbAtomNonH: 19
    NbBenzLikeRings: 1
    NbBonds: 20
    NbBondsNonH: 20
    NbBr: 0
    NbC: 13
    NbChiralCenters: 1
    NbCircuits: 2
    NbCl: 1
    NbCsp2: 10
    NbCsp3: 3
    NbDonorH: 3
    NbDoubleBonds: 1
    NbF: 0
    NbI: 0
    NbMultBonds: 12
    NbN: 3
    NbO: 1
    NbRings: 2
    NbRotatableBonds: 3
    RandicIndex: 8.96923425058676
    RotatableBondFraction: 0.15
    SumAtomPolar: 26.749378512605
    SumAtomVolVdW: 219.939486484523
    TPSA: 66.83
    Ui: 3.70043971814109
    WienerIndex: 769
    id: 6189
  id: 6189
  inchi:
    id: 20090
    value: InChI=1S/C13H14ClN3OS/c1-7-5-9(3-4-10(7)14)11-6-19-13(16-11)17-12(18)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,17,18)/t8-/m0/s1
  inchi_key:
  - id: 20090
    value: ZNBPSBVGOOQAMX-QMMMGPOBSA-N
  inhouse_attributes:
    id: 6183
    nb_sources: 2
  iupac_name:
  - id: 22776
    value: (2S)-2-amino-N-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]propanamide
  long_inchi: null
  moe_attributes:
    ASA: 528.954996634941
    ASA_H: 387.028012817955
    ASA_P: 141.926983816986
    ASAmoins: 236.664442321797
    ASAplus: 292.290554313144
    BCUT_PEOE_0: -2.48802111727146
    BCUT_PEOE_1: -0.462229282062574
    BCUT_PEOE_2: 0.618223762453036
    BCUT_PEOE_3: 2.56430701430994
    BCUT_SLOGP_0: -3.30258527570318
    BCUT_SLOGP_1: -0.407100499479271
    BCUT_SLOGP_2: 0.734455889424434
    BCUT_SLOGP_3: 2.44758208965655
    BCUT_SMR_0: -2.31674429776519
    BCUT_SMR_1: -0.290780181754884
    BCUT_SMR_2: 0.832532985344495
    BCUT_SMR_3: 2.74581723676195
    CASAmoins: 894.425926866769
    CASAplus: 1396.94424622881
    DASA: 55.626111991346
    DCASA: 502.518319362038
    FASA_H: 0.731694122254563
    FASA_P: 0.268305877745437
    FASAmoins: 0.447440632112433
    FASAplus: 0.552559367887567
    FCASAmoins: 1.69101238094252
    FCASAplus: 2.64084698694505
    FCharge: 1
    GCUT_PEOE_0: -0.845065725946993
    GCUT_PEOE_1: -0.340752971269689
    GCUT_PEOE_2: 0.130348106802486
    GCUT_PEOE_3: 2.37077305857178
    GCUT_SLOGP_0: -2.23490870251479
    GCUT_SLOGP_1: -0.214515317780089
    GCUT_SLOGP_2: 0.191247159606635
    GCUT_SLOGP_3: 2.47541856691517
    GCUT_SMR_0: -0.640649917417131
    GCUT_SMR_1: -0.157982314635948
    GCUT_SMR_2: 0.254429273199185
    GCUT_SMR_3: 2.65907763661272
    Kier1: 15.39
    Kier2: 6.63520408163265
    Kier3: 3.98615916955017
    KierA1: 13.3363742741217
    KierA2: 5.70121396889685
    KierA3: 3.40244536186075
    KierFlex: 4.00176438452944
    PCmoins: -3.4428
    PCplus: 4.4428
    PEOE_PCmoins: -1.55612354151448
    PEOE_PCplus: 2.55612354151448
    PEOE_RPCmoins: 0.22568849288471
    PEOE_RPCplus: 0.135176681594075
    PEOE_VSA_FHYD: 0.79165709816438
    PEOE_VSA_FNEG: 0.50236201819843
    PEOE_VSA_FPNEG: 0.0719973266732327
    PEOE_VSA_FPOL: 0.208342901835619
    PEOE_VSA_FPOS: 0.49763798180157
    PEOE_VSA_FPPOS: 0.136345575162387
    PEOE_VSA_HYD: 225.320818136453
    PEOE_VSA_NEG: 142.981880922448
    PEOE_VSA_PNEG: 20.4918222640401
    PEOE_VSA_POL: 59.2983921995694
    PEOE_VSA_POS: 141.637329413575
    PEOE_VSA_PPOS: 38.8065699355293
    PEOE_VSAmoins0: 66.4222422384867
    PEOE_VSAmoins1: 56.0678164199208
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 0.0
    PEOE_VSAmoins4: 5.68257608439919
    PEOE_VSAmoins5: 13.5669208453563
    PEOE_VSAmoins6: 1.24232533428462
    PEOE_VSAplus0: 30.1120625068056
    PEOE_VSAplus1: 36.9277195709486
    PEOE_VSAplus2: 4.2653860082443
    PEOE_VSAplus3: 31.5255913920471
    PEOE_VSAplus4: 0.0
    PEOE_VSAplus5: 12.9495309859227
    PEOE_VSAplus6: 25.8570389496066
    Q_PCmoins: -3.4428
    Q_PCplus: 4.4428
    Q_RPCmoins: 0.247763448355989
    Q_RPCplus: 0.12807238678311
    Q_VSA_FHYD: 0.704060769654465
    Q_VSA_FNEG: 0.432291987400151
    Q_VSA_FPNEG: 0.0719973266732327
    Q_VSA_FPOL: 0.295939230345534
    Q_VSA_FPOS: 0.567708012599849
    Q_VSA_FPPOS: 0.223941903672302
    Q_VSA_HYD: 200.389220287626
    Q_VSA_NEG: 123.038604088421
    Q_VSA_PNEG: 20.4918222640401
    Q_VSA_POL: 84.2299900483963
    Q_VSA_POS: 161.580606247602
    Q_VSA_PPOS: 63.7381677843561
    RPCmoins: 0.247763448355989
    RPCplus: 0.12807238678311
    SMR: 7.82768
    SMR_VSA0: 23.8622162818871
    SMR_VSA1: 16.7855295481303
    SMR_VSA2: 32.8971874720655
    SMR_VSA3: 10.6681501708243
    SMR_VSA4: 24.4538196321218
    SMR_VSA5: 68.7455636587575
    SMR_VSA6: 5.2587835864813
    SMR_VSA7: 137.078361532837
    SlogP: 2.34082
    SlogP_VSA0: 32.8971874720655
    SlogP_VSA1: 40.0550638176419
    SlogP_VSA2: 27.8441849703122
    SlogP_VSA3: 0.0
    SlogP_VSA4: 3.18557495074005
    SlogP_VSA5: 0.0
    SlogP_VSA6: 3.50060653165917
    SlogP_VSA7: 74.6878861630226
    SlogP_VSA8: 0.0
    SlogP_VSA9: 137.579107977663
    VAdjEq: 0.502334281286745
    VAdjMa: 5.32192809488736
    VDistEq: 3.24799545059291
    VDistMa: 8.16813861177568
    VSA: 307.295544407956
    Weight: 296.80199634552
    a_acc: 2
    a_acid: 0
    a_aro: 11
    a_base: 1
    a_count: 34
    a_don: 1
    a_donacc: 3
    a_heavy: 19
    a_hyd: 13
    a_nB: 0
    a_nBr: 0
    a_nC: 13
    a_nCl: 1
    a_nF: 0
    a_nH: 15
    a_nI: 0
    a_nN: 3
    a_nO: 1
    a_nP: 0
    a_nS: 1
    apol: 42.063895
    b_1rotN: 3
    b_1rotR: 0.15
    b_ar: 11
    b_count: 35
    b_double: 1
    b_heavy: 20
    b_max1len: 4
    b_rotN: 4
    b_rotR: 0.2
    b_single: 23
    b_triple: 0
    balabanJ: 1.79419453976802
    bpol: 20.716105
    chi0: 13.9911993526332
    chi0_C: 8.86987900907357
    chi0v: 12.3079583035178
    chi0v_C: 7.88675134594813
    chi1: 8.96923425058676
    chi1_C: 4.69594199069857
    chi1v: 7.08874636768377
    chi1v_C: 3.64273441009184
    chiral: 1
    chiral_u: 0
    dens: 1.10184819718139
    density: 0.815639287819168
    diameter: 11
    dipole: 6.38063328316093
    dipoleX: -6.29303916859679
    dipoleY: -0.933086972449266
    dipoleZ: 0.10249556327735
    glob: 0.0238379879735773
    id: 23488
    lip_acc: 4
    lip_don: 4
    lip_druglike: 1
    lip_violation: 0
    logPow: 2.443
    logS: -4.34246
    mr: 8.01467262046068
    mutagenic: 0
    nmol: 1
    npr1: 0.130826114804399
    npr2: 0.884912567345043
    opr_brigid: 11
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 3
    opr_violation: 0
    petitjean: 0.454545454545455
    petitjeanSC: 0.833333333333333
    pmi: 5165.29730871233
    pmi1: 661.775601655516
    pmi2: 4543.66875961873
    pmi3: 5125.15025615041
    pmiX: 4380.84165744456
    pmiY: 332.603001814328
    pmiZ: 451.85264945344
    radius: 6
    reactive: 0
    rgyr: 4.17034963596521
    rings: 2
    rsynth: 1.0
    std_dim1: 4.1855572050233
    std_dim2: 1.6181825282277
    std_dim3: 0.641300915864492
    vdw_area: 284.619210336023
    vdw_vol: 363.888793761133
    vol: 269.375
    vsa_acc: 19.2494969297555
    vsa_acid: 0.0
    vsa_base: 17.7424895784785
    vsa_don: 23.4250656628776
    vsa_hyd: 195.705432094421
    vsa_other: 26.1161553498794
    vsa_pol: 42.6745625926332
    vsurf_A: 5.45530814010763
    vsurf_CP: 0.135126848852859
    vsurf_CW1: 2.76279793276952
    vsurf_CW2: 2.08045984744101
    vsurf_CW3: 1.19120890584154
    vsurf_CW4: 0.506353169004983
    vsurf_CW5: 0.286857166109567
    vsurf_CW6: 0.140029184735821
    vsurf_CW7: 0.0590473280783835
    vsurf_CW8: 0.02700345633107
    vsurf_D1: 804.375
    vsurf_D2: 474.125
    vsurf_D3: 353.90625
    vsurf_D4: 297.625
    vsurf_D5: 257.5
    vsurf_D6: 210.71875
    vsurf_D7: 135.78125
    vsurf_D8: 81.78125
    vsurf_DD12: 0.551776695296637
    vsurf_DD13: 0.551776695296637
    vsurf_DD23: 0.603553390593274
    vsurf_DW12: 4.38204540287691
    vsurf_DW13: 5.21324499074551
    vsurf_DW23: 3.41482788078726
    vsurf_EDmin1: -2.57622428111717
    vsurf_EDmin2: -2.54350898769336
    vsurf_EDmin3: -2.52998662851617
    vsurf_EWmin1: -7.70298330546005
    vsurf_EWmin2: -7.36343550467781
    vsurf_EWmin3: -7.28316349137445
    vsurf_G: 1.29721525269347
    vsurf_HB1: 136.0625
    vsurf_HB2: 118.03125
    vsurf_HB3: 131.53125
    vsurf_HB4: 63.75
    vsurf_HB5: 34.1875
    vsurf_HB6: 17.125
    vsurf_HB7: 8.09375
    vsurf_HB8: 3.5625
    vsurf_HL1: 0.141877214512591
    vsurf_HL2: 0.0698321911334455
    vsurf_ID1: 1.29801329743155
    vsurf_ID2: 1.18588332873883
    vsurf_ID3: 1.26111428138923
    vsurf_ID4: 1.55258998885024
    vsurf_ID5: 1.87347120888949
    vsurf_ID6: 2.41524354323329
    vsurf_ID7: 1.88634899508568
    vsurf_ID8: 1.33078803995971
    vsurf_IW1: 0.936482571064877
    vsurf_IW2: 2.36194495064467
    vsurf_IW3: 3.73282190238224
    vsurf_IW4: 4.42337277215554
    vsurf_IW5: 4.238081913226
    vsurf_IW6: 4.00899113695286
    vsurf_IW7: 3.8959598297663
    vsurf_IW8: 4.10907726203288
    vsurf_R: 1.37588369878606
    vsurf_S: 467.358884305675
    vsurf_V: 643.03125
    vsurf_W1: 1161.46875
    vsurf_W2: 639.21875
    vsurf_W3: 305.46875
    vsurf_W4: 110.4375
    vsurf_W5: 50.21875
    vsurf_W6: 20.78125
    vsurf_W7: 8.125
    vsurf_W8: 3.5625
    vsurf_Wp1: 1025.40625
    vsurf_Wp2: 521.1875
    vsurf_Wp3: 173.9375
    vsurf_Wp4: 46.6875
    vsurf_Wp5: 16.03125
    vsurf_Wp6: 3.65625
    vsurf_Wp7: 0.03125
    vsurf_Wp8: 0.0
    weinerPath: 769
    weinerPol: 26
    zagreb: 96
  molecules:
  - in_source_id:
      id: 23474
      value: IPPIDB-566
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
  - in_source_id:
      id: 28485
      value: CHEMBL180741
    versioned_source:
      folder_path: /data/MOE-CSV/TIMBAL/INPUT-TIMBAL
      id: 5
      source:
        id: 5
        url_generator: https://www.ebi.ac.uk/chembl/compound/inspect/{in_source_id}
        value: TIMBAL
      source_version: ''
      timestamp: '2018-06-29T14:39:53.771134Z'
- canonical_smiles:
  - id: 41855
    value: Oc1ccccc1\C=N\NC(=O)c1cnccn1
  canonical_smiles_ob:
  - id: 40673
    value: c1cncc(n1)C(=O)N/N=C/c1c(cccc1)O
  chemaxon_attributes:
    AromaticRatio: 0.631578947368421
    BalabanIndex: 1.52752828436224
    Csp3Ratio: 0.0
    GCMolarRefractivity: 65.5306
    LogD: -0.0255474689567111
    LogP: 0.610074893666667
    MeanAtomVolVdW: 6.71389683908164
    MolecularWeight: 242.080375578
    NbAcceptorH: 6
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 12
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 28
    NbAtomNonH: 18
    NbBenzLikeRings: 1
    NbBonds: 19
    NbBondsNonH: 19
    NbBr: 0
    NbC: 12
    NbChiralCenters: 0
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 12
    NbCsp3: 0
    NbDonorH: 2
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 14
    NbN: 4
    NbO: 2
    NbRings: 2
    NbRotatableBonds: 3
    RandicIndex: 8.7708569478291
    RotatableBondFraction: 0.157894736842105
    SumAtomPolar: 21.2169551428571
    SumAtomVolVdW: 187.989111494286
    TPSA: 87.47
    Ui: 3.90689059560852
    WienerIndex: 705
    id: 5028
  id: 5028
  inchi:
    id: 19060
    value: InChI=1S/C12H10N4O2/c17-11-4-2-1-3-9(11)7-15-16-12(18)10-8-13-5-6-14-10/h1-8,17H,(H,16,18)/b15-7+
  inchi_key:
  - id: 19060
    value: FNOAOFIHRVSHJT-VIZOYTHASA-N
  inhouse_attributes:
    id: 5022
    nb_sources: 1
  iupac_name:
  - id: 22267
    value: N'-[(1E)-(2-hydroxyphenyl)methylidene]pyrazine-2-carbohydrazide
  long_inchi: null
  moe_attributes:
    ASA: 458.896273214014
    ASA_H: 317.300017568029
    ASA_P: 141.596255645986
    ASAmoins: 155.626908092655
    ASAplus: 303.26936512136
    BCUT_PEOE_0: -2.203590199091
    BCUT_PEOE_1: -0.681952064341563
    BCUT_PEOE_2: 0.758105344713998
    BCUT_PEOE_3: 2.19309042205546
    BCUT_SLOGP_0: -2.35903988881637
    BCUT_SLOGP_1: -0.662160309868127
    BCUT_SLOGP_2: 0.755592954362272
    BCUT_SLOGP_3: 2.33498866928081
    BCUT_SMR_0: -1.87565884816297
    BCUT_SMR_1: -0.501202837260551
    BCUT_SMR_2: 0.908215005225918
    BCUT_SMR_3: 2.511681915189
    CASAmoins: 594.883856184172
    CASAplus: 1159.2471481764
    DASA: 147.642457028705
    DCASA: 564.363291992225
    FASA_H: 0.691409870544212
    FASA_P: 0.308590129455788
    FASAmoins: 0.339123556019226
    FASAplus: 0.660876443980774
    FCASAmoins: 1.29629979288349
    FCASAplus: 2.52620020711651
    FCharge: 0
    GCUT_PEOE_0: -0.796250795007511
    GCUT_PEOE_1: -0.481057695679289
    GCUT_PEOE_2: 0.155724544445335
    GCUT_PEOE_3: 2.14902145900953
    GCUT_SLOGP_0: -1.13193996864317
    GCUT_SLOGP_1: -0.370702834599305
    GCUT_SLOGP_2: 0.180411657530156
    GCUT_SLOGP_3: 2.23023840419016
    GCUT_SMR_0: -0.428977905217409
    GCUT_SMR_1: -0.236530205626134
    GCUT_SMR_2: 0.266854307176955
    GCUT_SMR_3: 2.44786553132726
    Kier1: 14.409972299169
    Kier2: 7.55555555555556
    Kier3: 4.56599286563615
    KierA1: 9.19283567590028
    KierA2: 4.678123921875
    KierA3: 2.76483136623068
    KierFlex: 2.38917913807195
    PCmoins: -3.8225
    PCplus: 3.8225
    PEOE_PCmoins: -1.75208742494372
    PEOE_PCplus: 1.75208742494372
    PEOE_RPCmoins: 0.205010104481521
    PEOE_RPCplus: 0.166438435206468
    PEOE_VSA_FHYD: 0.756099695117648
    PEOE_VSA_FNEG: 0.387215603866348
    PEOE_VSA_FPNEG: 0.149053363810418
    PEOE_VSA_FPOL: 0.243900304882352
    PEOE_VSA_FPOS: 0.612784396133652
    PEOE_VSA_FPPOS: 0.0948469410719331
    PEOE_VSA_HYD: 185.533028505034
    PEOE_VSA_NEG: 95.0156231164076
    PEOE_VSA_PNEG: 36.574967792186
    PEOE_VSA_POL: 59.8486714256416
    PEOE_VSA_POS: 150.366076814268
    PEOE_VSA_PPOS: 23.2737036334556
    PEOE_VSAmoins0: 12.25490393053
    PEOE_VSAmoins1: 36.7647117915901
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 9.4210396021015
    PEOE_VSAmoins4: 9.55793060435243
    PEOE_VSAmoins5: 19.2494969297555
    PEOE_VSAmoins6: 7.76754025807802
    PEOE_VSAplus0: 35.7003705728667
    PEOE_VSAplus1: 76.0734384507291
    PEOE_VSAplus2: 6.69955117401463
    PEOE_VSAplus3: 8.61901298320221
    PEOE_VSAplus4: 10.3241726475329
    PEOE_VSAplus5: 12.9495309859227
    PEOE_VSAplus6: 0.0
    Q_PCmoins: -3.8225
    Q_PCplus: 3.8225
    Q_RPCmoins: 0.1621975147155
    Q_RPCplus: 0.142262916939176
    Q_VSA_FHYD: 0.587034441924926
    Q_VSA_FNEG: 0.387215603866348
    Q_VSA_FPNEG: 0.187446771325172
    Q_VSA_FPOL: 0.412965558075074
    Q_VSA_FPOS: 0.612784396133652
    Q_VSA_FPPOS: 0.225518786749902
    Q_VSA_HYD: 144.047509277394
    Q_VSA_NEG: 95.0156231164076
    Q_VSA_PNEG: 45.9960073942875
    Q_VSA_POL: 101.334190653282
    Q_VSA_POS: 150.366076814268
    Q_VSA_PPOS: 55.3381832589945
    RPCmoins: 0.1621975147155
    RPCplus: 0.142262916939176
    SMR: 6.5199
    SMR_VSA0: 23.8622162818871
    SMR_VSA1: 75.6192929454635
    SMR_VSA2: 17.8882285695403
    SMR_VSA3: 11.1857505988493
    SMR_VSA4: 0.0
    SMR_VSA5: 122.215808206277
    SMR_VSA6: 5.2587835864813
    SMR_VSA7: 17.2143569453453
    SlogP: 0.9461
    SlogP_VSA0: 43.273454984103
    SlogP_VSA1: 38.8298426827418
    SlogP_VSA2: 17.2143569453453
    SlogP_VSA3: 0.0
    SlogP_VSA4: 29.8045387861522
    SlogP_VSA5: 16.6630074346403
    SlogP_VSA6: 0.0
    SlogP_VSA7: 122.215808206277
    SlogP_VSA8: 0.0
    SlogP_VSA9: 5.24342809458424
    VAdjEq: 0.52150294168254
    VAdjMa: 5.24792751344359
    VDistEq: 3.25787929383059
    VDistMa: 8.00177924971317
    VSA: 252.6145395413
    Weight: 242.237995223999
    a_acc: 5
    a_acid: 0
    a_aro: 12
    a_base: 0
    a_count: 28
    a_don: 2
    a_donacc: 7
    a_heavy: 18
    a_hyd: 10
    a_nB: 0
    a_nBr: 0
    a_nC: 12
    a_nCl: 0
    a_nF: 0
    a_nH: 10
    a_nI: 0
    a_nN: 4
    a_nO: 2
    a_nP: 0
    a_nS: 0
    apol: 33.79193
    b_1rotN: 3
    b_1rotR: 0.157894736842105
    b_ar: 12
    b_count: 29
    b_double: 2
    b_heavy: 19
    b_max1len: 1
    b_rotN: 4
    b_rotR: 0.210526315789474
    b_single: 15
    b_triple: 0
    balabanJ: 1.62246089583377
    bpol: 15.19007
    chi0: 12.7946824509971
    chi0_C: 7.96625532625088
    chi0v: 9.3159048259807
    chi0v_C: 6.61880215351701
    chi1: 8.7708569478291
    chi1_C: 4.29965982852212
    chi1v: 5.1457739691831
    chi1v_C: 2.98803387171258
    chiral: 0
    chiral_u: 0
    dens: 1.09029524882988
    density: 0.783487726167543
    diameter: 11
    dipole: 1.26188864710613
    dipoleX: -0.7699991
    dipoleY: -0.160979650000001
    dipoleZ: -0.581470500000001
    glob: 0.00117604972776657
    id: 22972
    lip_acc: 6
    lip_don: 2
    lip_druglike: 1
    lip_violation: 0
    logPow: 1.07453
    logS: -0.81284
    mr: 6.65175161753712
    mutagenic: 0
    nmol: 1
    npr1: 0.0900191202205682
    npr2: 0.911756459007714
    opr_brigid: 13
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 3
    opr_violation: 0
    petitjean: 0.454545454545455
    petitjeanSC: 0.833333333333333
    pmi: 3569.99482434548
    pmi1: 321.091615431246
    pmi2: 3252.0483693318
    pmi3: 3566.84966392792
    pmiX: 2668.38126113027
    pmiY: 186.614643397513
    pmiZ: 714.998919817701
    radius: 6
    reactive: 0
    rgyr: 3.83893518388858
    rings: 2
    rsynth: 1.0
    std_dim1: 3.98036326059472
    std_dim2: 1.40050718174682
    std_dim3: 0.0965475725627752
    vdw_area: 245.381699930676
    vdw_vol: 309.179055772883
    vol: 222.1875
    vsa_acc: 34.3531126162562
    vsa_acid: 0.0
    vsa_base: 0.0
    vsa_don: 9.4210396021015
    vsa_hyd: 141.499107091881
    vsa_other: 33.2490371265915
    vsa_pol: 57.341073063714
    vsurf_A: 2.8385353152611
    vsurf_CP: 0.0925186098620396
    vsurf_CW1: 2.85343065839707
    vsurf_CW2: 2.24766879423042
    vsurf_CW3: 1.4465080433814
    vsurf_CW4: 0.714239573980163
    vsurf_CW5: 0.385984224095263
    vsurf_CW6: 0.177174282240963
    vsurf_CW7: 0.067702178568861
    vsurf_CW8: 0.0366144401755813
    vsurf_D1: 685.0
    vsurf_D2: 389.9375
    vsurf_D3: 282.6875
    vsurf_D4: 245.5625
    vsurf_D5: 209.75
    vsurf_D6: 174.875
    vsurf_D7: 107.375
    vsurf_D8: 62.9375
    vsurf_DD12: 0.5
    vsurf_DD13: 3.65954542424646
    vsurf_DD23: 3.84477204006491
    vsurf_DW12: 0.683012701892219
    vsurf_DW13: 0.603553390593274
    vsurf_DW23: 0.75
    vsurf_EDmin1: -2.37255663077075
    vsurf_EDmin2: -2.35768582612999
    vsurf_EDmin3: -2.34413680413376
    vsurf_EWmin1: -8.45362584267954
    vsurf_EWmin2: -8.27655738042426
    vsurf_EWmin3: -7.9938233919591
    vsurf_G: 1.27261700371768
    vsurf_HB1: 260.9375
    vsurf_HB2: 285.0
    vsurf_HB3: 264.0625
    vsurf_HB4: 118.9375
    vsurf_HB5: 53.625
    vsurf_HB6: 23.6875
    vsurf_HB7: 8.5
    vsurf_HB8: 4.25
    vsurf_HL1: 0.206264347978544
    vsurf_HL2: 0.0997606064705184
    vsurf_ID1: 0.807014638869075
    vsurf_ID2: 0.736646864616259
    vsurf_ID3: 0.853580374734809
    vsurf_ID4: 1.0680029237833
    vsurf_ID5: 1.23456396451412
    vsurf_ID6: 1.20848472766368
    vsurf_ID7: 0.542509017571498
    vsurf_ID8: 0.499776694145761
    vsurf_IW1: 0.619216511875254
    vsurf_IW2: 1.44279486504768
    vsurf_IW3: 1.87441785840207
    vsurf_IW4: 2.07737051967415
    vsurf_IW5: 2.04284211046227
    vsurf_IW6: 2.1563091265976
    vsurf_IW7: 2.65291477436329
    vsurf_IW8: 2.42420696288392
    vsurf_R: 1.33070338251712
    vsurf_S: 412.759693215752
    vsurf_V: 549.25
    vsurf_W1: 1095.0
    vsurf_W2: 634.9375
    vsurf_W3: 335.8125
    vsurf_W4: 132.5
    vsurf_W5: 58.25
    vsurf_W6: 24.5
    vsurf_W7: 8.5
    vsurf_W8: 4.25
    vsurf_Wp1: 834.0625
    vsurf_Wp2: 349.9375
    vsurf_Wp3: 71.75
    vsurf_Wp4: 13.5625
    vsurf_Wp5: 4.625
    vsurf_Wp6: 0.8125
    vsurf_Wp7: 0.0
    vsurf_Wp8: 0.0
    weinerPath: 705
    weinerPol: 23
    zagreb: 86
  molecules:
  - in_source_id:
      id: 22959
      value: IPPIDB-1684
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
- canonical_smiles:
  - id: 41290
    value: C[C@H](N)C(=O)Nc1nc(C)c(s1)-c1ccccc1
  canonical_smiles_ob:
  - id: 39466
    value: '[C@H](C(=O)Nc1sc(c(n1)C)c1ccccc1)(N)C'
  - id: 53898
    value: C[C@H](N)C(=O)Nc1nc(C)c(s1)c1ccccc1
  chemaxon_attributes:
    AromaticRatio: 0.578947368421053
    BalabanIndex: 1.74011993282909
    Csp3Ratio: 0.23076923
    GCMolarRefractivity: 72.9681
    LogD: -1.21103096194488
    LogP: 1.0877023033363
    MeanAtomVolVdW: 6.19880528144708
    MolecularWeight: 261.093583289
    NbAcceptorH: 4
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 11
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 33
    NbAtomNonH: 18
    NbBenzLikeRings: 1
    NbBonds: 19
    NbBondsNonH: 19
    NbBr: 0
    NbC: 13
    NbChiralCenters: 1
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 10
    NbCsp3: 3
    NbDonorH: 3
    NbDoubleBonds: 1
    NbF: 0
    NbI: 0
    NbMultBonds: 12
    NbN: 3
    NbO: 1
    NbRings: 2
    NbRotatableBonds: 3
    RandicIndex: 8.57538740046941
    RotatableBondFraction: 0.157894736842105
    SumAtomPolar: 24.4442255714286
    SumAtomVolVdW: 204.560574287754
    TPSA: 66.83
    Ui: 3.70043971814109
    WienerIndex: 640
    id: 4356
  id: 4356
  inchi:
    id: 18412
    value: InChI=1S/C13H15N3OS/c1-8(14)12(17)16-13-15-9(2)11(18-13)10-6-4-3-5-7-10/h3-8H,14H2,1-2H3,(H,15,16,17)/t8-/m0/s1
  inchi_key:
  - id: 18412
    value: DKYHCWLDOYLCBN-QMMMGPOBSA-N
  inhouse_attributes:
    id: 4350
    nb_sources: 2
  iupac_name:
  - id: 21947
    value: (2S)-2-amino-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)propanamide
  long_inchi: null
  moe_attributes:
    ASA: 508.965912124274
    ASA_H: 359.58235752611
    ASA_P: 149.383554598163
    ASAmoins: 186.668407827284
    ASAplus: 322.29750429699
    BCUT_PEOE_0: -2.48808969081341
    BCUT_PEOE_1: -0.517327651572836
    BCUT_PEOE_2: 0.532905221418584
    BCUT_PEOE_3: 2.56456398650998
    BCUT_SLOGP_0: -3.30258566806714
    BCUT_SLOGP_1: -0.455715763640856
    BCUT_SLOGP_2: 0.64738190714893
    BCUT_SLOGP_3: 2.45225392313532
    BCUT_SMR_0: -2.31676267521158
    BCUT_SMR_1: -0.385229472391473
    BCUT_SMR_2: 0.801860257276212
    BCUT_SMR_3: 2.74824490469223
    CASAmoins: 676.542310488425
    CASAplus: 1490.40034912057
    DASA: 135.629096469706
    DCASA: 813.858038632146
    FASA_H: 0.706472458349641
    FASA_P: 0.293527541650359
    FASAmoins: 0.366739257364775
    FASAplus: 0.633260742635225
    FCASAmoins: 1.32917309046715
    FCASAplus: 2.92838765216807
    FCharge: 1
    GCUT_PEOE_0: -0.845079025623532
    GCUT_PEOE_1: -0.343544333496374
    GCUT_PEOE_2: 0.0796649620710255
    GCUT_PEOE_3: 2.38846471983259
    GCUT_SLOGP_0: -2.23491363764292
    GCUT_SLOGP_1: -0.263861381351873
    GCUT_SLOGP_2: 0.15661129134557
    GCUT_SLOGP_3: 2.48318987526851
    GCUT_SMR_0: -0.640648694425109
    GCUT_SMR_1: -0.198393809923706
    GCUT_SMR_2: 0.193050751905882
    GCUT_SMR_3: 2.67594827577117
    Kier1: 14.409972299169
    Kier2: 6.43786982248521
    Kier3: 3.75
    KierA1: 11.381382479937
    KierA2: 5.00864020612325
    KierA3: 2.88500838077596
    KierFlex: 3.16695832723774
    PCmoins: -3.3253
    PCplus: 4.3253
    PEOE_PCmoins: -1.56860013001107
    PEOE_PCplus: 2.56860013001107
    PEOE_RPCmoins: 0.223893374804414
    PEOE_RPCplus: 0.134520081210513
    PEOE_VSA_FHYD: 0.703940760219129
    PEOE_VSA_FNEG: 0.470550741110098
    PEOE_VSA_FPNEG: 0.076737532041256
    PEOE_VSA_FPOL: 0.29605923978087
    PEOE_VSA_FPOS: 0.529449258889902
    PEOE_VSA_FPPOS: 0.219321707739614
    PEOE_VSA_HYD: 187.978796804
    PEOE_VSA_NEG: 125.654837946267
    PEOE_VSA_PNEG: 20.4918222640401
    PEOE_VSA_POL: 79.0590101067464
    PEOE_VSA_POS: 141.382968964479
    PEOE_VSA_PPOS: 58.5671878427063
    PEOE_VSAmoins0: 43.8884960295767
    PEOE_VSAmoins1: 61.2745196526502
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 0.0
    PEOE_VSAmoins4: 5.68257608439919
    PEOE_VSAmoins5: 13.5669208453563
    PEOE_VSAmoins6: 1.24232533428462
    PEOE_VSAplus0: 32.2918672234804
    PEOE_VSAplus1: 34.4935544051782
    PEOE_VSAplus2: 4.2653860082443
    PEOE_VSAplus3: 11.7649734848701
    PEOE_VSAplus4: 19.760617907177
    PEOE_VSAplus5: 12.9495309859227
    PEOE_VSAplus6: 25.8570389496066
    Q_PCmoins: -3.3253
    Q_PCplus: 4.3253
    Q_RPCmoins: 0.256518208883409
    Q_RPCplus: 0.131551568677317
    Q_VSA_FHYD: 0.684576536098692
    Q_VSA_FNEG: 0.395867395464241
    Q_VSA_FPNEG: 0.076737532041256
    Q_VSA_FPOL: 0.315423463901308
    Q_VSA_FPOS: 0.604132604535759
    Q_VSA_FPPOS: 0.238685931860052
    Q_VSA_HYD: 182.80781686235
    Q_VSA_NEG: 105.71156111224
    Q_VSA_PNEG: 20.4918222640401
    Q_VSA_POL: 84.2299900483963
    Q_VSA_POS: 161.326245798506
    Q_VSA_PPOS: 63.7381677843561
    RPCmoins: 0.256518208883409
    RPCplus: 0.131551568677317
    SMR: 7.32668
    SMR_VSA0: 23.8622162818871
    SMR_VSA1: 16.7855295481303
    SMR_VSA2: 32.8971874720655
    SMR_VSA3: 6.73871624195009
    SMR_VSA4: 23.0554733178533
    SMR_VSA5: 88.2159217128014
    SMR_VSA6: 5.2587835864813
    SMR_VSA7: 97.9297174710548
    SlogP: 1.68742
    SlogP_VSA0: 32.8971874720655
    SlogP_VSA1: 40.0550638176419
    SlogP_VSA2: 27.8441849703122
    SlogP_VSA3: 0.0
    SlogP_VSA4: 2.75674755352504
    SlogP_VSA5: 0.0
    SlogP_VSA6: 0.0
    SlogP_VSA7: 92.7598979027979
    SlogP_VSA8: 0.0
    SlogP_VSA9: 98.4304639158812
    VAdjEq: 0.52150294168254
    VAdjMa: 5.24792751344359
    VDistEq: 3.111410130425
    VDistMa: 8.02702563304419
    VSA: 293.189041304473
    Weight: 262.35699723053
    a_acc: 2
    a_acid: 0
    a_aro: 11
    a_base: 1
    a_count: 34
    a_don: 1
    a_donacc: 3
    a_heavy: 18
    a_hyd: 12
    a_nB: 0
    a_nBr: 0
    a_nC: 13
    a_nCl: 0
    a_nF: 0
    a_nH: 16
    a_nI: 0
    a_nN: 3
    a_nO: 1
    a_nP: 0
    a_nS: 1
    apol: 40.550688
    b_1rotN: 3
    b_1rotR: 0.157894736842105
    b_ar: 11
    b_count: 35
    b_double: 1
    b_heavy: 19
    b_max1len: 4
    b_rotN: 4
    b_rotR: 0.210526315789474
    b_single: 23
    b_triple: 0
    balabanJ: 1.84786735605623
    bpol: 21.389312
    chi0: 13.1209558646301
    chi0_C: 8.99963552107049
    chi0v: 11.2514151536797
    chi0v_C: 7.96410161513776
    chi1: 8.57538740046941
    chi1_C: 4.97119711930698
    chi1v: 6.56103990889474
    chi1v_C: 3.7767090063074
    chiral: 1
    chiral_u: 0
    dens: 1.03112706754788
    density: 0.754044897774456
    diameter: 10
    dipole: 5.17466336202541
    dipoleX: -4.25667693439872
    dipoleY: -2.83041184661726
    dipoleZ: -0.446332311298001
    glob: 0.0480405721306136
    id: 22089
    lip_acc: 4
    lip_don: 4
    lip_druglike: 1
    lip_violation: 0
    logPow: 1.694
    logS: -3.76109
    mr: 7.51860860012391
    mutagenic: 0
    nmol: 1
    npr1: 0.135724911911589
    npr2: 0.914506675388353
    opr_brigid: 11
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 3
    opr_violation: 0
    petitjean: 0.5
    petitjeanSC: 1.0
    pmi: 3551.71748742545
    pmi1: 468.586979473681
    pmi2: 3169.86981087599
    pmi3: 3464.97818450124
    pmiX: 1837.07075729609
    pmiY: 1597.11462435556
    pmiZ: 117.53210577381
    radius: 5
    reactive: 0
    rgyr: 3.67911742375199
    rings: 2
    rsynth: 1.0
    std_dim1: 4.04660354834646
    std_dim2: 1.54217274392392
    std_dim3: 0.884032472097829
    vdw_area: 267.037806910746
    vdw_vol: 347.932859521056
    vol: 254.4375
    vsa_acc: 19.2494969297555
    vsa_acid: 0.0
    vsa_base: 17.7424895784785
    vsa_don: 23.4250656628776
    vsa_hyd: 177.412233333247
    vsa_other: 26.1161553498794
    vsa_pol: 42.6745625926332
    vsurf_A: 5.35368254293737
    vsurf_CP: 0.120655804730432
    vsurf_CW1: 2.76364761349473
    vsurf_CW2: 2.00082761523699
    vsurf_CW3: 1.18912851924853
    vsurf_CW4: 0.558026563965555
    vsurf_CW5: 0.316205960572915
    vsurf_CW6: 0.157651566627671
    vsurf_CW7: 0.069166224330166
    vsurf_CW8: 0.0346715751736002
    vsurf_D1: 702.0625
    vsurf_D2: 412.9375
    vsurf_D3: 317.375
    vsurf_D4: 277.875
    vsurf_D5: 237.4375
    vsurf_D6: 185.375
    vsurf_D7: 100.375
    vsurf_D8: 54.5
    vsurf_DD12: 1.28077640640442
    vsurf_DD13: 1.5247548783982
    vsurf_DD23: 0.75
    vsurf_DW12: 5.99794655136069
    vsurf_DW13: 6.10002520058729
    vsurf_DW23: 0.603553390593274
    vsurf_EDmin1: -2.59263165914881
    vsurf_EDmin2: -2.56675924079889
    vsurf_EDmin3: -2.56475029404278
    vsurf_EWmin1: -7.74651556335378
    vsurf_EWmin2: -7.56472598890851
    vsurf_EWmin3: -7.3925220448651
    vsurf_G: 1.28064484339283
    vsurf_HB1: 115.0625
    vsurf_HB2: 86.125
    vsurf_HB3: 135.3125
    vsurf_HB4: 72.6875
    vsurf_HB5: 36.4375
    vsurf_HB6: 20.3125
    vsurf_HB7: 9.125
    vsurf_HB8: 4.125
    vsurf_HL1: 0.164678683609277
    vsurf_HL2: 0.085033220655088
    vsurf_ID1: 1.4735527199518
    vsurf_ID2: 1.37240910788143
    vsurf_ID3: 1.44799538227519
    vsurf_ID4: 1.72227511934967
    vsurf_ID5: 2.11328530808594
    vsurf_ID6: 2.52676126172338
    vsurf_ID7: 1.69061798158581
    vsurf_ID8: 1.1005085746349
    vsurf_IW1: 0.825492106117652
    vsurf_IW2: 2.30805592901488
    vsurf_IW3: 3.28358881999005
    vsurf_IW4: 3.85095715860358
    vsurf_IW5: 3.94991280055087
    vsurf_IW6: 4.0026745029913
    vsurf_IW7: 4.15068613671055
    vsurf_IW8: 4.24675624596109
    vsurf_R: 1.36663919006257
    vsurf_S: 443.653685061743
    vsurf_V: 606.3125
    vsurf_W1: 1079.0625
    vsurf_W2: 595.6875
    vsurf_W3: 302.3125
    vsurf_W4: 117.875
    vsurf_W5: 52.25
    vsurf_W6: 23.625
    vsurf_W7: 9.1875
    vsurf_W8: 4.125
    vsurf_Wp1: 964.0
    vsurf_Wp2: 509.5625
    vsurf_Wp3: 167.0
    vsurf_Wp4: 45.1875
    vsurf_Wp5: 15.8125
    vsurf_Wp6: 3.3125
    vsurf_Wp7: 0.0625
    vsurf_Wp8: 0.0
    weinerPath: 640
    weinerPol: 24
    zagreb: 90
  molecules:
  - in_source_id:
      id: 22076
      value: IPPIDB-1393
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
  - in_source_id:
      id: 28404
      value: CHEMBL367347
    versioned_source:
      folder_path: /data/MOE-CSV/TIMBAL/INPUT-TIMBAL
      id: 5
      source:
        id: 5
        url_generator: https://www.ebi.ac.uk/chembl/compound/inspect/{in_source_id}
        value: TIMBAL
      source_version: ''
      timestamp: '2018-06-29T14:39:53.771134Z'
- canonical_smiles:
  - id: 41768
    value: OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1Br
  canonical_smiles_ob:
  - id: 40502
    value: c1(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccccc1Br
  - id: 41768
    value: OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1Br
  chemaxon_attributes:
    AromaticRatio: 0.523809523809524
    BalabanIndex: 1.85349853108578
    Csp3Ratio: 0.15384616
    GCMolarRefractivity: 75.2304
    LogD: 0.366323740215051
    LogP: 0.136070878893437
    MeanAtomVolVdW: 6.89380225502585
    MolecularWeight: 337.006204
    NbAcceptorH: 6
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 11
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 32
    NbAtomNonH: 20
    NbBenzLikeRings: 1
    NbBonds: 21
    NbBondsNonH: 21
    NbBr: 1
    NbC: 13
    NbChiralCenters: 1
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 11
    NbCsp3: 2
    NbDonorH: 3
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 13
    NbN: 3
    NbO: 3
    NbRings: 2
    NbRotatableBonds: 5
    RandicIndex: 9.57538740046941
    RotatableBondFraction: 0.238095238095238
    SumAtomPolar: 25.2943786476191
    SumAtomVolVdW: 220.601672160827
    TPSA: 97.91
    Ui: 3.8073549220576
    WienerIndex: 847
    id: 2658
  id: 2658
  inchi:
    id: 18962
    value: InChI=1S/C13H12BrN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
  inchi_key:
  - id: 18962
    value: XYLAVJHBJRSVOB-NSHDSACASA-N
  inhouse_attributes:
    id: 2654
    nb_sources: 2
  iupac_name:
  - id: 22219
    value: (2S)-2-[(2-bromophenyl)formamido]-3-(1H-imidazol-4-yl)propanoic acid
  long_inchi: null
  moe_attributes:
    ASA: 491.510359333333
    ASA_H: 331.349060666667
    ASA_P: 160.161298
    ASAmoins: 243.642973333333
    ASAplus: 211.227612
    BCUT_PEOE_0: -2.4994717
    BCUT_PEOE_1: -0.60669833
    BCUT_PEOE_2: 0.686656
    BCUT_PEOE_3: 2.4977999
    BCUT_SLOGP_0: -2.7308588
    BCUT_SLOGP_1: -0.56233144
    BCUT_SLOGP_2: 0.71147102
    BCUT_SLOGP_3: 2.3878772
    BCUT_SMR_0: -2.2245798
    BCUT_SMR_1: -0.41974419
    BCUT_SMR_2: 0.90413982
    BCUT_SMR_3: 2.7665348
    CASAmoins: 1139.76181333333
    CASAplus: 776.683931333333
    DASA: 32.4153599333333
    DCASA: 363.077891333333
    FASA_H: 0.674051662
    FASA_P: 0.325948336
    FASAmoins: 0.495524263333333
    FASAplus: 0.429811953333333
    FCASAmoins: 2.31806254
    FCASAplus: 1.58041855333333
    FCharge: -1
    GCUT_PEOE_0: -0.84854001
    GCUT_PEOE_1: -0.40134966
    GCUT_PEOE_2: 0.066730447
    GCUT_PEOE_3: 2.3437171
    GCUT_SLOGP_0: -1.4900143
    GCUT_SLOGP_1: -0.39368424
    GCUT_SLOGP_2: 0.17402463
    GCUT_SLOGP_3: 2.3547151
    GCUT_SMR_0: -0.49620447
    GCUT_SMR_1: -0.2113978
    GCUT_SMR_2: 0.26928258
    GCUT_SMR_3: 2.6375053
    Kier1: 16.371881
    Kier2: 7.8520408
    Kier3: 4.7647057
    KierA1: 12.84595
    KierA2: 6.0763712
    KierA3: 3.650012
    KierFlex: 3.9028382
    PCmoins: -4.678
    PCplus: 3.677
    PEOE_PCmoins: -2.5646133
    PEOE_PCplus: 1.5646135
    PEOE_RPCmoins: 0.21355204
    PEOE_RPCplus: 0.16208743
    PEOE_VSA_FHYD: 0.78980398
    PEOE_VSA_FNEG: 0.49123102
    PEOE_VSA_FPNEG: 0.16453096
    PEOE_VSA_FPOL: 0.210196
    PEOE_VSA_FPOS: 0.50876898
    PEOE_VSA_FPPOS: 0.045665029
    PEOE_VSA_HYD: 223.96988
    PEOE_VSA_NEG: 139.30159
    PEOE_VSA_PNEG: 46.65712
    PEOE_VSA_POL: 59.606651
    PEOE_VSA_POS: 144.27495
    PEOE_VSA_PPOS: 12.949531
    PEOE_VSAmoins0: 68.134659
    PEOE_VSAmoins1: 24.509808
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 0.0
    PEOE_VSAmoins4: 5.6825762
    PEOE_VSAmoins5: 13.566921
    PEOE_VSAmoins6: 27.407623
    PEOE_VSAplus0: 36.230209
    PEOE_VSAplus1: 73.591797
    PEOE_VSAplus2: 4.2653861
    PEOE_VSAplus3: 17.238026
    PEOE_VSAplus4: 0.0
    PEOE_VSAplus5: 12.949531
    PEOE_VSAplus6: 0.0
    Q_PCmoins: -4.678
    Q_PCplus: 3.677
    Q_RPCmoins: 0.19238991
    Q_RPCplus: 0.24639651
    Q_VSA_FHYD: 0.61857843
    Q_VSA_FNEG: 0.54980081
    Q_VSA_FPNEG: 0.22310078
    Q_VSA_FPOL: 0.38142157
    Q_VSA_FPOS: 0.45019919
    Q_VSA_FPPOS: 0.15832077
    Q_VSA_HYD: 175.41432
    Q_VSA_NEG: 155.91061
    Q_VSA_PNEG: 63.266144
    Q_VSA_POL: 108.1622
    Q_VSA_POS: 127.66592
    Q_VSA_PPOS: 44.896057
    RPCmoins: 0.19238991
    RPCplus: 0.24639651
    SMR: 7.2694898
    SMR_VSA0: 90.407776
    SMR_VSA1: 16.78553
    SMR_VSA2: 37.851383
    SMR_VSA3: 9.9242916
    SMR_VSA4: 0.0
    SMR_VSA5: 123.44103
    SMR_VSA6: 6.7227917
    SMR_VSA7: 45.954094
    SlogP: 0.26317
    SlogP_VSA0: 60.694096
    SlogP_VSA1: 23.508322
    SlogP_VSA2: 44.629715
    SlogP_VSA3: 0.0
    SlogP_VSA4: 29.804539
    SlogP_VSA5: 21.92351
    SlogP_VSA6: 0.0
    SlogP_VSA7: 104.57262
    SlogP_VSA8: 0.0
    SlogP_VSA9: 45.954094
    VAdjEq: 0.48464775
    VAdjMa: 5.3923173
    VDistEq: 3.1482391
    VDistMa: 8.3570986
    VSA: 299.209617333333
    Weight: 337.15298
    a_acc: 3
    a_acid: 2
    a_aro: 11
    a_base: 0
    a_count: 31
    a_don: 3
    a_donacc: 6
    a_heavy: 20
    a_hyd: 11
    a_nB: 0
    a_nBr: 1
    a_nC: 13
    a_nCl: 0
    a_nF: 0
    a_nH: 11
    a_nI: 0
    a_nN: 3
    a_nO: 3
    a_nP: 0
    a_nS: 0
    apol: 38.970722
    b_1rotN: 5
    b_1rotR: 0.23809524
    b_ar: 11
    b_count: 32
    b_double: 2
    b_heavy: 21
    b_max1len: 4
    b_rotN: 6
    b_rotR: 0.2857143
    b_single: 19
    b_triple: 0
    balabanJ: 1.8617959
    bpol: 18.829277
    chi0: 14.53517
    chi0_C: 8.4138489
    chi0v: 11.884479
    chi0v_C: 7.2485585
    chi1: 9.575387
    chi1_C: 4.5412416
    chi1v: 6.6086864
    chi1v_C: 3.4165022
    chiral: 1
    chiral_u: 0
    dens: 1.27719628666667
    density: 0.94288111
    diameter: 10
    dipole: 3.88999570666667
    dipoleX: -2.20472696133333
    dipoleY: 2.95196034
    dipoleZ: 0.111816897466667
    glob: 0.110011441
    id: 26415
    lip_acc: 6
    lip_don: 2
    lip_druglike: 1
    lip_violation: 0
    logPow: 1.3200001
    logS: -3.4642
    mr: 7.7307801
    mutagenic: 0
    nmol: 1
    npr1: 0.362342926666667
    npr2: 0.826204682
    opr_brigid: 11
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 5
    opr_violation: 0
    petitjean: 0.5
    petitjeanSC: 1.0
    pmi: 3852.80107333333
    pmi1: 1240.163732
    pmi2: 2927.11535333333
    pmi3: 3538.32302
    pmiX: 2131.58132666667
    pmiY: 1006.32737733333
    pmiZ: 714.892380666667
    radius: 5
    reactive: 0
    rgyr: 3.37506912666667
    rings: 2
    rsynth: 1.0
    std_dim1: 3.10166020666667
    std_dim2: 1.65941903333333
    std_dim3: 0.987395782666667
    vdw_area: 283.57654
    vdw_vol: 357.57742
    vol: 263.983333333333
    vsa_acc: 40.700764
    vsa_acid: 27.133842
    vsa_base: 0.0
    vsa_don: 5.6825762
    vsa_hyd: 160.82668
    vsa_other: 52.448547
    vsa_pol: 57.748489
    vsurf_A: 3.45431810666667
    vsurf_CP: 0.0828973263333333
    vsurf_CW1: 2.7979538
    vsurf_CW2: 2.30670742666667
    vsurf_CW3: 1.41545642
    vsurf_CW4: 0.814408226
    vsurf_CW5: 0.455647334666667
    vsurf_CW6: 0.21923184
    vsurf_CW7: 0.0803963342666666
    vsurf_CW8: 0.0271939850666667
    vsurf_D1: 675.041666666667
    vsurf_D2: 382.725
    vsurf_D3: 275.266666666667
    vsurf_D4: 232.841666666667
    vsurf_D5: 202.266666666667
    vsurf_D6: 169.45
    vsurf_D7: 100.425
    vsurf_D8: 49.2666666666667
    vsurf_DD12: 2.05044035733333
    vsurf_DD13: 0.776595073333333
    vsurf_DD23: 2.25255799133333
    vsurf_DW12: 1.48992687666667
    vsurf_DW13: 1.875943632
    vsurf_DW23: 1.88834439266667
    vsurf_EDmin1: -2.68792851333333
    vsurf_EDmin2: -2.64484243333333
    vsurf_EDmin3: -2.60494074666667
    vsurf_EWmin1: -8.19543488666667
    vsurf_EWmin2: -7.80991270666667
    vsurf_EWmin3: -7.48593438666667
    vsurf_G: 1.25950066666667
    vsurf_HB1: 281.808333333333
    vsurf_HB2: 350.683333333333
    vsurf_HB3: 298.475
    vsurf_HB4: 147.233333333333
    vsurf_HB5: 69.1666666666667
    vsurf_HB6: 30.625
    vsurf_HB7: 10.425
    vsurf_HB8: 3.38333333333333
    vsurf_HL1: 0.271938476
    vsurf_HL2: 0.134705688666667
    vsurf_ID1: 0.926369506
    vsurf_ID2: 0.89203754
    vsurf_ID3: 0.993844292666667
    vsurf_ID4: 1.23750028333333
    vsurf_ID5: 1.45531452
    vsurf_ID6: 1.49197752666667
    vsurf_ID7: 0.984831629333333
    vsurf_ID8: 0.795157996666667
    vsurf_IW1: 0.951549702666667
    vsurf_IW2: 1.76115602666667
    vsurf_IW3: 2.35751022666667
    vsurf_IW4: 2.50738190666667
    vsurf_IW5: 2.62965709333333
    vsurf_IW6: 2.96391277333333
    vsurf_IW7: 3.44095930666667
    vsurf_IW8: 3.23983685333333
    vsurf_R: 1.4012461
    vsurf_S: 443.562368666667
    vsurf_V: 621.358333333333
    vsurf_W1: 1177.85833333333
    vsurf_W2: 717.983333333333
    vsurf_W3: 382.6
    vsurf_W4: 166.95
    vsurf_W5: 74.775
    vsurf_W6: 31.3833333333333
    vsurf_W7: 10.425
    vsurf_W8: 3.38333333333333
    vsurf_Wp1: 896.05
    vsurf_Wp2: 367.3
    vsurf_Wp3: 84.125
    vsurf_Wp4: 19.7166666666667
    vsurf_Wp5: 5.60833333333333
    vsurf_Wp6: 0.758333333333333
    vsurf_Wp7: 0.0
    vsurf_Wp8: 0.0
    weinerPath: 847
    weinerPol: 26
    zagreb: 98
  molecules:
  - in_source_id:
      id: 26401
      value: CHEMBL7140
    versioned_source:
      folder_path: /data/MOE-CSV/TIMBAL/INPUT-TIMBAL
      id: 5
      source:
        id: 5
        url_generator: https://www.ebi.ac.uk/chembl/compound/inspect/{in_source_id}
        value: TIMBAL
      source_version: ''
      timestamp: '2018-06-29T14:39:53.771134Z'
  - in_source_id:
      id: 22910
      value: IPPIDB-163
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
- canonical_smiles:
  - id: 41848
    value: Oc1ccc(\C=N\NC(=O)c2ccncc2)c(O)c1
  canonical_smiles_ob:
  - id: 40659
    value: c1nccc(c1)C(=O)N/N=C/c1c(cc(cc1)O)O
  chemaxon_attributes:
    AromaticRatio: 0.6
    BalabanIndex: 1.46097592894317
    Csp3Ratio: 0.0
    GCMolarRefractivity: 70.0404
    LogD: -0.416156663671189
    LogP: 1.13833167333333
    MeanAtomVolVdW: 6.60602821829324
    MolecularWeight: 257.080041226
    NbAcceptorH: 6
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 12
    NbAromaticsEther: 0
    NbAromaticsSSSR: 2
    NbAtom: 30
    NbAtomNonH: 19
    NbBenzLikeRings: 1
    NbBonds: 20
    NbBondsNonH: 20
    NbBr: 0
    NbC: 13
    NbChiralCenters: 0
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 13
    NbCsp3: 0
    NbDonorH: 3
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 14
    NbN: 3
    NbO: 3
    NbRings: 2
    NbRotatableBonds: 3
    RandicIndex: 9.16470379794645
    RotatableBondFraction: 0.15
    SumAtomPolar: 22.4475788571429
    SumAtomVolVdW: 198.180846548797
    TPSA: 94.81
    Ui: 3.90689059560852
    WienerIndex: 822
    id: 5019
  id: 5019
  inchi:
    id: 19054
    value: InChI=1S/C13H11N3O3/c17-11-2-1-10(12(18)7-11)8-15-16-13(19)9-3-5-14-6-4-9/h1-8,17-18H,(H,16,19)/b15-8+
  inchi_key:
  - id: 19054
    value: CKBWTRSIUARPEC-OVCLIPMQSA-N
  inhouse_attributes:
    id: 5013
    nb_sources: 1
  iupac_name:
  - id: 22264
    value: N'-[(1E)-(2,4-dihydroxyphenyl)methylidene]pyridine-4-carbohydrazide
  long_inchi: null
  moe_attributes:
    ASA: 481.117388702994
    ASA_H: 310.390166873665
    ASA_P: 170.727221829329
    ASAmoins: 178.192374211417
    ASAplus: 302.925014491578
    BCUT_PEOE_0: -2.21537765768044
    BCUT_PEOE_1: -0.703252750069716
    BCUT_PEOE_2: 0.75297500816607
    BCUT_PEOE_3: 2.20950069924156
    BCUT_SLOGP_0: -2.35709267427986
    BCUT_SLOGP_1: -0.6610134749147
    BCUT_SLOGP_2: 0.812239855448659
    BCUT_SLOGP_3: 2.38539557437684
    BCUT_SMR_0: -1.89144517239135
    BCUT_SMR_1: -0.530203219069382
    BCUT_SMR_2: 0.89973808105428
    BCUT_SMR_3: 2.5288049635052
    CASAmoins: 692.277373811353
    CASAplus: 1176.86368129978
    DASA: 124.732640280161
    DCASA: 484.586307488426
    FASA_H: 0.64507557084735
    FASA_P: 0.35492442915265
    FASAmoins: 0.370352901725383
    FASAplus: 0.629647098274617
    FCASAmoins: 1.43882102320311
    FCASAplus: 2.44617897679689
    FCharge: 0
    GCUT_PEOE_0: -0.797945498811381
    GCUT_PEOE_1: -0.484288763730391
    GCUT_PEOE_2: 0.156507642720535
    GCUT_PEOE_3: 2.200529936846
    GCUT_SLOGP_0: -1.13194767507836
    GCUT_SLOGP_1: -0.36977893961761
    GCUT_SLOGP_2: 0.16995425345199
    GCUT_SLOGP_3: 2.30511528963911
    GCUT_SMR_0: -0.429890921437609
    GCUT_SMR_1: -0.23836060288271
    GCUT_SMR_2: 0.280861155143507
    GCUT_SMR_3: 2.49942822755538
    Kier1: 15.39
    Kier2: 7.69526627218935
    Kier3: 4.79500520291363
    KierA1: 10.1566436175
    KierA2: 4.94881175591716
    KierA3: 3.021532723205
    KierFlex: 2.64543775447079
    PCmoins: -3.885
    PCplus: 3.885
    PEOE_PCmoins: -1.81264523257768
    PEOE_PCplus: 1.81264523257768
    PEOE_RPCmoins: 0.19846658216026
    PEOE_RPCplus: 0.15000889461594
    PEOE_VSA_FHYD: 0.719133372397871
    PEOE_VSA_FNEG: 0.425065591859359
    PEOE_VSA_FPNEG: 0.150271437482371
    PEOE_VSA_FPOL: 0.280866627602129
    PEOE_VSA_FPOS: 0.574934408140641
    PEOE_VSA_FPPOS: 0.130595190119758
    PEOE_VSA_HYD: 185.009524877581
    PEOE_VSA_NEG: 109.355491220616
    PEOE_VSA_PNEG: 38.6599319658648
    PEOE_VSA_POL: 72.2578082468533
    PEOE_VSA_POS: 147.911841903818
    PEOE_VSA_PPOS: 33.5978762809885
    PEOE_VSAmoins0: 61.2745196526502
    PEOE_VSAmoins1: 0.0
    PEOE_VSAmoins2: 0.0
    PEOE_VSAmoins3: 9.4210396021015
    PEOE_VSAmoins4: 3.87535451995324
    PEOE_VSAmoins5: 19.2494969297555
    PEOE_VSAmoins6: 15.535080516156
    PEOE_VSAplus0: 37.9089102090893
    PEOE_VSAplus1: 67.7860424305378
    PEOE_VSAplus2: 0.0
    PEOE_VSAplus3: 8.61901298320221
    PEOE_VSAplus4: 20.6483452950658
    PEOE_VSAplus5: 12.9495309859227
    PEOE_VSAplus6: 0.0
    Q_PCmoins: -3.885
    Q_PCplus: 3.885
    Q_RPCmoins: 0.15958815958816
    Q_RPCplus: 0.13997425997426
    Q_VSA_FHYD: 0.583920060893606
    Q_VSA_FNEG: 0.425065591859359
    Q_VSA_FPNEG: 0.186891087119524
    Q_VSA_FPOL: 0.416079939106394
    Q_VSA_FPOS: 0.574934408140641
    Q_VSA_FPPOS: 0.22918885198687
    Q_VSA_HYD: 150.223556823955
    Q_VSA_NEG: 109.355491220616
    Q_VSA_PNEG: 48.0809715679663
    Q_VSA_POL: 107.043776300479
    Q_VSA_POS: 147.911841903818
    Q_VSA_PPOS: 58.9628047325127
    RPCmoins: 0.15958815958816
    RPCplus: 0.13997425997426
    SMR: 6.90688
    SMR_VSA0: 23.8622162818871
    SMR_VSA1: 84.218989811896
    SMR_VSA2: 17.8882285695403
    SMR_VSA3: 16.8580060906486
    SMR_VSA4: 0.0
    SMR_VSA5: 122.644635603492
    SMR_VSA6: 5.2587835864813
    SMR_VSA7: 17.2143569453453
    SlogP: 1.2567
    SlogP_VSA0: 68.6586813986658
    SlogP_VSA1: 22.0443131346116
    SlogP_VSA2: 17.2143569453453
    SlogP_VSA3: 0.0
    SlogP_VSA4: 30.2333661833672
    SlogP_VSA5: 16.6630074346403
    SlogP_VSA6: 0.0
    SlogP_VSA7: 122.644635603492
    SlogP_VSA8: 0.0
    SlogP_VSA9: 10.4868561891685
    VAdjEq: 0.502334281286745
    VAdjMa: 5.32192809488736
    VDistEq: 3.34360924166776
    VDistMa: 8.15623841364661
    VSA: 265.51741974176
    Weight: 257.248994529724
    a_acc: 5
    a_acid: 0
    a_aro: 12
    a_base: 0
    a_count: 30
    a_don: 3
    a_donacc: 8
    a_heavy: 19
    a_hyd: 11
    a_nB: 0
    a_nBr: 0
    a_nC: 13
    a_nCl: 0
    a_nF: 0
    a_nH: 11
    a_nI: 0
    a_nN: 3
    a_nO: 3
    a_nP: 0
    a_nS: 0
    apol: 35.920723
    b_1rotN: 3
    b_1rotR: 0.15
    b_ar: 12
    b_count: 31
    b_double: 2
    b_heavy: 20
    b_max1len: 1
    b_rotN: 4
    b_rotR: 0.2
    b_single: 17
    b_triple: 0
    balabanJ: 1.63242732046299
    bpol: 14.963277
    chi0: 13.6649259390002
    chi0_C: 8.54360559544051
    chi0v: 9.8159048259807
    chi0v_C: 7.11880215351701
    chi1: 9.16470379794645
    chi1_C: 5.02440469991371
    chi1v: 5.42026714988704
    chi1v_C: 3.52072594216369
    chiral: 0
    chiral_u: 0
    dens: 1.10448545984191
    density: 0.787231422820126
    diameter: 12
    dipole: 1.17767235820869
    dipoleX: -0.104387699999997
    dipoleY: -0.427426266666667
    dipoleZ: -0.5654689
    glob: 0.022346497879743
    id: 22969
    lip_acc: 6
    lip_don: 3
    lip_druglike: 1
    lip_violation: 0
    logPow: 1.88
    logS: -1.55611
    mr: 6.96865325762459
    mutagenic: 0
    nmol: 1
    npr1: 0.0751296166703105
    npr2: 0.947235074806426
    opr_brigid: 13
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 3
    opr_violation: 0
    petitjean: 0.5
    petitjeanSC: 1.0
    pmi: 4337.60048648387
    pmi1: 322.186011981293
    pmi2: 4063.05700328251
    pmi3: 4289.95795770393
    pmiX: 3873.91355447639
    pmiY: 259.548151959987
    pmiZ: 204.138780047495
    radius: 6
    reactive: 0
    rgyr: 4.10620035568796
    rings: 2
    rsynth: 1.0
    std_dim1: 4.10070423663561
    std_dim2: 1.30344791382849
    std_dim3: 0.596852617044248
    vdw_area: 257.267333124434
    vdw_vol: 326.776837472403
    vol: 232.916666666667
    vsa_acc: 28.670536531857
    vsa_acid: 0.0
    vsa_base: 0.0
    vsa_don: 9.4210396021015
    vsa_hyd: 140.975603464428
    vsa_other: 33.2490371265914
    vsa_pol: 65.2254178246712
    vsurf_A: 2.44683682693731
    vsurf_CP: 0.0950744082100169
    vsurf_CW1: 2.90459039758894
    vsurf_CW2: 2.51967039528374
    vsurf_CW3: 1.60657575597024
    vsurf_CW4: 0.735460490870301
    vsurf_CW5: 0.357872668839037
    vsurf_CW6: 0.111866053017642
    vsurf_CW7: 0.00739163703993354
    vsurf_CW8: 0.00121347170764115
    vsurf_D1: 667.125
    vsurf_D2: 390.083333333333
    vsurf_D3: 281.5
    vsurf_D4: 231.5
    vsurf_D5: 194.75
    vsurf_D6: 162.583333333333
    vsurf_D7: 111.875
    vsurf_D8: 66.875
    vsurf_DD12: 0.860379610028063
    vsurf_DD13: 0.8861041317259
    vsurf_DD23: 0.833333333333333
    vsurf_DW12: 0.666666666666667
    vsurf_DW13: 0.638071187457698
    vsurf_DW23: 0.833333333333333
    vsurf_EDmin1: -2.36384916723279
    vsurf_EDmin2: -2.35040155849736
    vsurf_EDmin3: -2.33039907594643
    vsurf_EWmin1: -5.42827970495499
    vsurf_EWmin2: -5.41913317760565
    vsurf_EWmin3: -5.35705389781284
    vsurf_G: 1.28437182261973
    vsurf_HB1: 318.166666666667
    vsurf_HB2: 360.833333333333
    vsurf_HB3: 278.791666666667
    vsurf_HB4: 106.5
    vsurf_HB5: 38.875
    vsurf_HB6: 9.29166666666667
    vsurf_HB7: 0.583333333333333
    vsurf_HB8: 0.291666666666667
    vsurf_HL1: 0.174964782603567
    vsurf_HL2: 0.0553943520899411
    vsurf_ID1: 0.623560707277583
    vsurf_ID2: 0.600986324900715
    vsurf_ID3: 0.687410742418704
    vsurf_ID4: 0.811779862522952
    vsurf_ID5: 0.854392587019765
    vsurf_ID6: 0.892911342297955
    vsurf_ID7: 0.659914498799467
    vsurf_ID8: 0.477246376345264
    vsurf_IW1: 0.360609532215093
    vsurf_IW2: 0.604633929465326
    vsurf_IW3: 1.09050578287012
    vsurf_IW4: 1.56016389723176
    vsurf_IW5: 1.92864618911895
    vsurf_IW6: 2.46518378959043
    vsurf_IW7: 7.23920114009089
    vsurf_IW8: 1.14425522259309
    vsurf_R: 1.33900275355688
    vsurf_S: 429.615722310056
    vsurf_V: 575.25
    vsurf_W1: 1186.29166666667
    vsurf_W2: 744.958333333333
    vsurf_W3: 372.375
    vsurf_W4: 131.708333333333
    vsurf_W5: 49.25
    vsurf_W6: 12.875
    vsurf_W7: 1.0
    vsurf_W8: 0.291666666666667
    vsurf_Wp1: 868.125
    vsurf_Wp2: 384.125
    vsurf_Wp3: 93.5833333333333
    vsurf_Wp4: 25.2083333333333
    vsurf_Wp5: 10.375
    vsurf_Wp6: 3.58333333333333
    vsurf_Wp7: 0.416666666666667
    vsurf_Wp8: 0.0
    weinerPath: 822
    weinerPol: 25
    zagreb: 92
  molecules:
  - in_source_id:
      id: 22956
      value: IPPIDB-1681
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
- canonical_smiles:
  - id: 41809
    value: CC1CCCN(C1)C(=O)Nc1sccc1C(O)=O
  canonical_smiles_ob:
  - id: 40560
    value: s1ccc(c1NC(=O)N1CC(CCC1)C)C(=O)O
  chemaxon_attributes:
    AromaticRatio: 0.263157894736842
    BalabanIndex: 1.74367406769361
    Csp3Ratio: 0.5
    GCMolarRefractivity: 69.5266
    LogD: 2.79400011034737
    LogP: 2.79412257166667
    MeanAtomVolVdW: 5.99030375370854
    MolecularWeight: 268.088163557
    NbAcceptorH: 5
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 5
    NbAromaticsEther: 0
    NbAromaticsSSSR: 1
    NbAtom: 34
    NbAtomNonH: 18
    NbBenzLikeRings: 0
    NbBonds: 19
    NbBondsNonH: 19
    NbBr: 0
    NbC: 12
    NbChiralCenters: 1
    NbCircuits: 2
    NbCl: 0
    NbCsp2: 6
    NbCsp3: 6
    NbDonorH: 2
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 7
    NbN: 2
    NbO: 3
    NbRings: 2
    NbRotatableBonds: 2
    RandicIndex: 8.57538740046941
    RotatableBondFraction: 0.105263157894737
    SumAtomPolar: 20.9184955714286
    SumAtomVolVdW: 203.67032762609
    TPSA: 72.47
    Ui: 3.0
    WienerIndex: 631
    id: 4989
  id: 4989
  inchi:
    id: 19011
    value: InChI=1S/C12H16N2O3S/c1-8-3-2-5-14(7-8)12(17)13-10-9(11(15)16)4-6-18-10/h4,6,8H,2-3,5,7H2,1H3,(H,13,17)(H,15,16)
  inchi_key:
  - id: 19011
    value: SAVTWYBICKMDSC-UHFFFAOYSA-N
  inhouse_attributes:
    id: 4983
    nb_sources: 1
  iupac_name:
  - id: 22242
    value: 2-[(3-methylpiperidine-1-carbonyl)amino]thiophene-3-carboxylic acid
  long_inchi: null
  moe_attributes:
    ASA: 461.158560698113
    ASA_H: 334.053088171848
    ASA_P: 127.105472526266
    ASAmoins: 184.792992880696
    ASAplus: 276.365567817417
    BCUT_PEOE_0: -2.77722339826393
    BCUT_PEOE_1: -0.561284677018775
    BCUT_PEOE_2: 0.5513769946095
    BCUT_PEOE_3: 2.71489754863099
    BCUT_SLOGP_0: -2.79201746177377
    BCUT_SLOGP_1: -0.493483628030364
    BCUT_SLOGP_2: 0.670374063282354
    BCUT_SLOGP_3: 2.75642063100478
    BCUT_SMR_0: -2.51544633773178
    BCUT_SMR_1: -0.302313501206464
    BCUT_SMR_2: 0.711930465494079
    BCUT_SMR_3: 2.97436806207259
    CASAmoins: 875.401365874434
    CASAplus: 1032.83340004725
    DASA: 91.5725749367211
    DCASA: 157.432034172818
    FASA_H: 0.724406784313985
    FASA_P: 0.275593215686015
    FASAmoins: 0.400708565648235
    FASAplus: 0.599291434351765
    FCASAmoins: 1.89823661718882
    FCASAplus: 2.23967194845942
    FCharge: -1
    GCUT_PEOE_0: -0.83773358395212
    GCUT_PEOE_1: -0.445910663311196
    GCUT_PEOE_2: 0.0661651451280874
    GCUT_PEOE_3: 2.53791534496686
    GCUT_SLOGP_0: -1.48979105640561
    GCUT_SLOGP_1: -0.311175237023712
    GCUT_SLOGP_2: 0.172121366062665
    GCUT_SLOGP_3: 2.58603483568796
    GCUT_SMR_0: -0.527606435977626
    GCUT_SMR_1: -0.178167517446919
    GCUT_SMR_2: 0.188252441077138
    GCUT_SMR_3: 2.79797246418108
    Kier1: 14.409972299169
    Kier2: 6.43786982248521
    Kier3: 3.75
    KierA1: 12.1442615755303
    KierA2: 5.36726868778182
    KierA3: 3.1014359722433
    KierFlex: 3.62119527169864
    PCmoins: -4.0972
    PCplus: 3.0972
    PEOE_PCmoins: -2.31961438767461
    PEOE_PCplus: 1.31961438767461
    PEOE_RPCmoins: 0.234778645382076
    PEOE_RPCplus: 0.244350609820234
    PEOE_VSA_FHYD: 0.776700518722929
    PEOE_VSA_FNEG: 0.396471639189737
    PEOE_VSA_FPNEG: 0.156474075518274
    PEOE_VSA_FPOL: 0.22329948127707
    PEOE_VSA_FPOS: 0.603528360810263
    PEOE_VSA_FPPOS: 0.0668254057587968
    PEOE_VSA_HYD: 202.708509902243
    PEOE_VSA_NEG: 103.473827120387
    PEOE_VSA_PNEG: 40.8376535383199
    PEOE_VSA_POL: 58.2781960620346
    PEOE_VSA_POS: 157.512878843891
    PEOE_VSA_PPOS: 17.4405425237147
    PEOE_VSAmoins0: 17.4026265163666
    PEOE_VSAmoins1: 31.0025814830207
    PEOE_VSAmoins2: 14.2309655826801
    PEOE_VSAmoins3: 0.0
    PEOE_VSAmoins4: 13.5669208453563
    PEOE_VSAmoins5: 0.0
    PEOE_VSAmoins6: 27.2707326929636
    PEOE_VSAplus0: 92.7188201615139
    PEOE_VSAplus1: 18.973885268283
    PEOE_VSAplus2: 0.0
    PEOE_VSAplus3: 28.3796308903792
    PEOE_VSAplus4: 0.0
    PEOE_VSAplus5: 0.0
    PEOE_VSAplus6: 17.4405425237147
    Q_PCmoins: -4.0972
    Q_PCplus: 3.0972
    Q_RPCmoins: 0.219662208337401
    Q_RPCplus: 0.333527056696371
    Q_VSA_FHYD: 0.577760495017199
    Q_VSA_FNEG: 0.342134976818135
    Q_VSA_FPNEG: 0.164936344230631
    Q_VSA_FPOL: 0.422239504982801
    Q_VSA_FPOS: 0.657865023181865
    Q_VSA_FPPOS: 0.257303160752171
    Q_VSA_HYD: 150.787808430829
    Q_VSA_NEG: 89.2926805949297
    Q_VSA_PNEG: 43.0461931745426
    Q_VSA_POL: 110.198897533449
    Q_VSA_POS: 171.694025369348
    Q_VSA_PPOS: 67.1527043589061
    RPCmoins: 0.219662208337401
    RPCplus: 0.333527056696371
    SMR: 6.76392
    SMR_VSA0: 90.4077757246954
    SMR_VSA1: 3.12431389399505
    SMR_VSA2: 4.41079608564006
    SMR_VSA3: 3.18557495074005
    SMR_VSA4: 18.9403245250717
    SMR_VSA5: 71.1960059285576
    SMR_VSA6: 43.1731204740739
    SMR_VSA7: 64.6037026017742
    SlogP: 1.3754
    SlogP_VSA0: 42.6833431609212
    SlogP_VSA1: 27.4290288906087
    SlogP_VSA2: 0.0
    SlogP_VSA3: 36.8791561604906
    SlogP_VSA4: 31.4585873182672
    SlogP_VSA5: 0.0
    SlogP_VSA6: 0.0
    SlogP_VSA7: 33.459194973637
    SlogP_VSA8: 37.7368109549206
    SlogP_VSA9: 89.3954927257028
    VAdjEq: 0.52150294168254
    VAdjMa: 5.24792751344359
    VDistEq: 3.04399208492751
    VDistMa: 8.03765259581522
    VSA: 271.124681883386
    Weight: 267.328996772766
    a_acc: 1
    a_acid: 2
    a_aro: 5
    a_base: 0
    a_count: 33
    a_don: 1
    a_donacc: 2
    a_heavy: 18
    a_hyd: 11
    a_nB: 0
    a_nBr: 0
    a_nC: 12
    a_nCl: 0
    a_nF: 0
    a_nH: 15
    a_nI: 0
    a_nN: 2
    a_nO: 3
    a_nP: 0
    a_nS: 1
    apol: 38.627895
    b_1rotN: 3
    b_1rotR: 0.157894736842105
    b_ar: 5
    b_count: 34
    b_double: 2
    b_heavy: 19
    b_max1len: 3
    b_rotN: 4
    b_rotR: 0.210526315789474
    b_single: 27
    b_triple: 0
    balabanJ: 1.84791374689699
    bpol: 24.192105
    chi0: 13.1209558646301
    chi0_C: 8.12939203306741
    chi0v: 10.9571812705982
    chi0v_C: 7.56047793231507
    chi1: 8.57538740046941
    chi1_C: 3.96876180724788
    chi1v: 6.80376930040729
    chi1v_C: 3.5158553180455
    chiral: 1
    chiral_u: 1
    dens: 1.10733532960842
    density: 0.808835727145239
    diameter: 9
    dipole: 2.84994865595983
    dipoleX: -1.74224627123735
    dipoleY: 2.0316968753643
    dipoleZ: 0.822425984141362
    glob: 0.0657528445148489
    id: 22946
    lip_acc: 5
    lip_don: 1
    lip_druglike: 1
    lip_violation: 0
    logPow: 2.029
    logS: -2.47298
    mr: 7.03770155564289
    mutagenic: 0
    nmol: 1
    npr1: 0.25519710258677
    npr2: 0.789476630437353
    opr_brigid: 11
    opr_leadlike: 1
    opr_nring: 2
    opr_nrot: 4
    opr_violation: 0
    petitjean: 0.444444444444444
    petitjeanSC: 0.8
    pmi: 2901.83547113885
    pmi1: 722.791274794143
    pmi2: 2241.6185974487
    pmi3: 2839.26107003486
    pmiX: 1096.60502593532
    pmiY: 1234.60680434721
    pmiZ: 570.623640856327
    radius: 5
    reactive: 0
    rgyr: 3.29429741659508
    rings: 2
    rsynth: 1.0
    std_dim1: 3.18116013696238
    std_dim2: 1.54324193407789
    std_dim3: 0.802147564656472
    vdw_area: 260.986705964278
    vdw_vol: 330.510866476537
    vol: 241.416666666667
    vsa_acc: 40.700762536069
    vsa_acid: 27.1338416907127
    vsa_base: 0.0
    vsa_don: 5.68257608439919
    vsa_hyd: 168.070811920313
    vsa_other: 32.1490417837534
    vsa_pol: 46.3833386204682
    vsurf_A: 3.32015155687198
    vsurf_CP: 0.164745911196131
    vsurf_CW1: 2.72553999170397
    vsurf_CW2: 2.0602445243354
    vsurf_CW3: 1.28968724365324
    vsurf_CW4: 0.605126304574062
    vsurf_CW5: 0.270251181389059
    vsurf_CW6: 0.118036976046666
    vsurf_CW7: 0.0548895484173388
    vsurf_CW8: 0.020767010810386
    vsurf_D1: 690.083333333333
    vsurf_D2: 406.375
    vsurf_D3: 311.208333333333
    vsurf_D4: 267.958333333333
    vsurf_D5: 232.0
    vsurf_D6: 182.625
    vsurf_D7: 105.958333333333
    vsurf_D8: 60.3333333333333
    vsurf_DD12: 2.42995643716159
    vsurf_DD13: 2.34717432893243
    vsurf_DD23: 0.735702260395516
    vsurf_DW12: 0.5
    vsurf_DW13: 0.569035593728849
    vsurf_DW23: 0.735702260395516
    vsurf_EDmin1: -2.73211134243461
    vsurf_EDmin2: -2.69680004649952
    vsurf_EDmin3: -2.68047841021778
    vsurf_EWmin1: -7.3418548856387
    vsurf_EWmin2: -7.14827809156479
    vsurf_EWmin3: -6.98444260326192
    vsurf_G: 1.24463877620935
    vsurf_HB1: 226.25
    vsurf_HB2: 288.125
    vsurf_HB3: 250.958333333333
    vsurf_HB4: 106.958333333333
    vsurf_HB5: 42.1666666666667
    vsurf_HB6: 17.7083333333333
    vsurf_HB7: 6.95833333333333
    vsurf_HB8: 2.41666666666667
    vsurf_HL1: 0.135564186581202
    vsurf_HL2: 0.0660975914889753
    vsurf_ID1: 0.326903304854014
    vsurf_ID2: 0.301988393134335
    vsurf_ID3: 0.625532253713832
    vsurf_ID4: 0.935622710988384
    vsurf_ID5: 1.12834140670383
    vsurf_ID6: 0.93573673867399
    vsurf_ID7: 0.393788025216562
    vsurf_ID8: 1.02529019439174
    vsurf_IW1: 0.616550632058749
    vsurf_IW2: 1.40343457962451
    vsurf_IW3: 1.82428024279293
    vsurf_IW4: 2.13336069964601
    vsurf_IW5: 3.04171526343258
    vsurf_IW6: 4.27590313363253
    vsurf_IW7: 5.33391633085744
    vsurf_IW8: 5.34939434585495
    vsurf_R: 1.38802112517845
    vsurf_S: 420.119033049323
    vsurf_V: 583.125
    vsurf_W1: 1007.91666666667
    vsurf_W2: 570.75
    vsurf_W3: 294.291666666667
    vsurf_W4: 106.958333333333
    vsurf_W5: 42.1666666666667
    vsurf_W6: 17.7083333333333
    vsurf_W7: 6.95833333333333
    vsurf_W8: 2.41666666666667
    vsurf_Wp1: 781.666666666667
    vsurf_Wp2: 282.625
    vsurf_Wp3: 43.3333333333333
    vsurf_Wp4: 0.0
    vsurf_Wp5: 0.0
    vsurf_Wp6: 0.0
    vsurf_Wp7: 0.0
    vsurf_Wp8: 0.0
    weinerPath: 631
    weinerPol: 24
    zagreb: 90
  molecules:
  - in_source_id:
      id: 22933
      value: IPPIDB-1660
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
- canonical_smiles:
  - id: 41806
    value: CCCCN(CC)C(=O)Nc1sccc1C(O)=O
  canonical_smiles_ob:
  - id: 40550
    value: s1ccc(c1NC(=O)N(CC)CCCC)C(=O)O
  chemaxon_attributes:
    AromaticRatio: 0.277777777777778
    BalabanIndex: 2.43391299716251
    Csp3Ratio: 0.5
    GCMolarRefractivity: 71.5352
    LogD: 3.25939048978208
    LogP: 3.259490583
    MeanAtomVolVdW: 6.125972004034
    MolecularWeight: 270.103813622
    NbAcceptorH: 5
    NbAliphaticsAmines: 0
    NbAromaticsBonds: 5
    NbAromaticsEther: 0
    NbAromaticsSSSR: 1
    NbAtom: 36
    NbAtomNonH: 18
    NbBenzLikeRings: 0
    NbBonds: 18
    NbBondsNonH: 18
    NbBr: 0
    NbC: 12
    NbChiralCenters: 0
    NbCircuits: 1
    NbCl: 0
    NbCsp2: 6
    NbCsp3: 6
    NbDonorH: 2
    NbDoubleBonds: 2
    NbF: 0
    NbI: 0
    NbMultBonds: 7
    NbN: 2
    NbO: 3
    NbRings: 1
    NbRotatableBonds: 6
    RandicIndex: 8.59575411272515
    RotatableBondFraction: 0.333333333333333
    SumAtomPolar: 20.9184955714286
    SumAtomVolVdW: 220.534992145224
    TPSA: 72.47
    Ui: 3.0
    WienerIndex: 656
    id: 4983
  id: 4983
  inchi:
    id: 19007
    value: InChI=1S/C12H18N2O3S/c1-3-5-7-14(4-2)12(17)13-10-9(11(15)16)6-8-18-10/h6,8H,3-5,7H2,1-2H3,(H,13,17)(H,15,16)
  inchi_key:
  - id: 19007
    value: QCLBVGLQKICMSD-UHFFFAOYSA-N
  inhouse_attributes:
    id: 4977
    nb_sources: 1
  iupac_name:
  - id: 22240
    value: 2-{[butyl(ethyl)carbamoyl]amino}thiophene-3-carboxylic acid
  long_inchi: null
  moe_attributes:
    ASA: 487.036360366477
    ASA_H: 349.388874182526
    ASA_P: 137.647486183951
    ASAmoins: 194.608015531533
    ASAplus: 292.428344834944
    BCUT_PEOE_0: -2.65182328884657
    BCUT_PEOE_1: -0.502168701369185
    BCUT_PEOE_2: 0.357290097346414
    BCUT_PEOE_3: 2.58018125620916
    BCUT_SLOGP_0: -2.69108397344957
    BCUT_SLOGP_1: -0.385392305087408
    BCUT_SLOGP_2: 0.505446541504403
    BCUT_SLOGP_3: 2.65059316023631
    BCUT_SMR_0: -2.38556537155764
    BCUT_SMR_1: -0.145163019063521
    BCUT_SMR_2: 0.555662235642102
    BCUT_SMR_3: 2.84513500267731
    CASAmoins: 953.034373661022
    CASAplus: 1139.65174549074
    DASA: 97.8203293034114
    DCASA: 186.617371829722
    FASA_H: 0.717427818257945
    FASA_P: 0.282572181742055
    FASAmoins: 0.399617353926953
    FASAplus: 0.600382646073047
    FCASAmoins: 1.95700610565107
    FCASAplus: 2.33981124827588
    FCharge: -1
    GCUT_PEOE_0: -0.84081224654387
    GCUT_PEOE_1: -0.432345491536123
    GCUT_PEOE_2: 0.00593875650784782
    GCUT_PEOE_3: 2.42592432094771
    GCUT_SLOGP_0: -1.48979515323117
    GCUT_SLOGP_1: -0.284952145247872
    GCUT_SLOGP_2: 0.156921136733959
    GCUT_SLOGP_3: 2.48527232822567
    GCUT_SMR_0: -0.528182506853226
    GCUT_SMR_1: -0.147644943483206
    GCUT_SMR_2: 0.163202255881105
    GCUT_SMR_3: 2.69885133106685
    Kier1: 16.0555555555556
    Kier2: 8.22684310018904
    Kier3: 4.89795918367347
    KierA1: 13.5311062616248
    KierA2: 6.85874032691968
    KierA3: 4.05085514741982
    KierFlex: 5.15590801024674
    PCmoins: -4.0972
    PCplus: 3.0972
    PEOE_PCmoins: -2.35343319353669
    PEOE_PCplus: 1.35343319353669
    PEOE_RPCmoins: 0.23140487915385
    PEOE_RPCplus: 0.238233003767452
    PEOE_VSA_FHYD: 0.797831285039543
    PEOE_VSA_FNEG: 0.423989866020339
    PEOE_VSA_FPNEG: 0.141666978316456
    PEOE_VSA_FPOL: 0.202168714960456
    PEOE_VSA_FPOS: 0.576010133979661
    PEOE_VSA_FPPOS: 0.0605017366439994
    PEOE_VSA_HYD: 229.986959471223
    PEOE_VSA_NEG: 122.221504672878
    PEOE_VSA_PNEG: 40.8376535383199
    PEOE_VSA_POL: 58.2781960620346
    PEOE_VSA_POS: 166.043650860379
    PEOE_VSA_PPOS: 17.4405425237147
    PEOE_VSAmoins0: 27.448990810674
    PEOE_VSAmoins1: 39.703894741204
    PEOE_VSAmoins2: 14.2309655826801
    PEOE_VSAmoins3: 0.0
    PEOE_VSAmoins4: 13.5669208453563
    PEOE_VSAmoins5: 0.0
    PEOE_VSAmoins6: 27.2707326929636
    PEOE_VSAplus0: 101.249592178002
    PEOE_VSAplus1: 18.973885268283
    PEOE_VSAplus2: 0.0
    PEOE_VSAplus3: 28.3796308903792
    PEOE_VSAplus4: 0.0
    PEOE_VSAplus5: 0.0
    PEOE_VSAplus6: 17.4405425237147
    Q_PCmoins: -4.0972
    Q_PCplus: 3.0972
    Q_RPCmoins: 0.219662208337401
    Q_RPCplus: 0.333527056696371
    Q_VSA_FHYD: 0.617716899118128
    Q_VSA_FNEG: 0.30975884140332
    Q_VSA_FPNEG: 0.149328464950653
    Q_VSA_FPOL: 0.382283100881872
    Q_VSA_FPOS: 0.690241158596679
    Q_VSA_FPPOS: 0.232954635931219
    Q_VSA_HYD: 178.066257999808
    Q_VSA_NEG: 89.2926805949297
    Q_VSA_PNEG: 43.0461931745426
    Q_VSA_POL: 110.198897533449
    Q_VSA_POS: 198.972474938327
    Q_VSA_PPOS: 67.1527043589061
    RPCmoins: 0.219662208337401
    RPCplus: 0.333527056696371
    SMR: 6.98232
    SMR_VSA0: 90.4077757246954
    SMR_VSA1: 3.12431389399505
    SMR_VSA2: 0.0
    SMR_VSA3: 3.18557495074005
    SMR_VSA4: 18.9403245250717
    SMR_VSA5: 71.1960059285576
    SMR_VSA6: 43.1731204740739
    SMR_VSA7: 97.9297174710548
    SlogP: 1.7655
    SlogP_VSA0: 42.6833431609212
    SlogP_VSA1: 27.4290288906087
    SlogP_VSA2: 0.0
    SlogP_VSA3: 36.8791561604906
    SlogP_VSA4: 27.0477912326272
    SlogP_VSA5: 0.0
    SlogP_VSA6: 0.0
    SlogP_VSA7: 33.459194973637
    SlogP_VSA8: 37.7368109549206
    SlogP_VSA9: 122.721507594983
    VAdjEq: 0.503258334775646
    VAdjMa: 5.16992500144231
    VDistEq: 3.11883634204862
    VDistMa: 8.04097271115492
    VSA: 294.110316194479
    Weight: 269.344996772766
    a_acc: 1
    a_acid: 2
    a_aro: 5
    a_base: 0
    a_count: 35
    a_don: 1
    a_donacc: 2
    a_heavy: 18
    a_hyd: 11
    a_nB: 0
    a_nBr: 0
    a_nC: 12
    a_nCl: 0
    a_nF: 0
    a_nH: 17
    a_nI: 0
    a_nN: 2
    a_nO: 3
    a_nP: 0
    a_nS: 1
    apol: 39.961481
    b_1rotN: 7
    b_1rotR: 0.388888888888889
    b_ar: 5
    b_count: 35
    b_double: 2
    b_heavy: 18
    b_max1len: 8
    b_rotN: 8
    b_rotR: 0.444444444444444
    b_single: 28
    b_triple: 0
    balabanJ: 2.44404434777477
    bpol: 26.378519
    chi0: 13.5436055954405
    chi0_C: 8.55204176387779
    chi0v: 11.3798310014086
    chi0v_C: 7.98312766312544
    chi1: 8.59575411272515
    chi1_C: 3.98912851950362
    chi1v: 6.82413601266303
    chi1v_C: 3.53622203030124
    chiral: 0
    chiral_u: 0
    dens: 1.06292921703488
    density: 0.782054484022165
    diameter: 10
    dipole: 3.05634291612423
    dipoleX: 2.71291386579996
    dipoleY: 1.25154390650359
    dipoleZ: -0.5353304324364
    glob: 0.0661110694139646
    id: 22944
    lip_acc: 5
    lip_don: 1
    lip_druglike: 1
    lip_violation: 0
    logPow: 2.435
    logS: -2.88847
    mr: 7.26627534794063
    mutagenic: 0
    nmol: 1
    npr1: 0.251766842044486
    npr2: 0.809501561775292
    opr_brigid: 5
    opr_leadlike: 1
    opr_nring: 1
    opr_nrot: 6
    opr_violation: 0
    petitjean: 0.5
    petitjeanSC: 1.0
    pmi: 3166.46967363546
    pmi1: 768.152905089756
    pmi2: 2491.13498711649
    pmi3: 3073.65145506468
    pmiX: 2348.37999848511
    pmiY: 578.642023084059
    pmiZ: 239.447652066294
    radius: 5
    reactive: 0
    rgyr: 3.42738521916867
    rings: 1
    rsynth: 1.0
    std_dim1: 3.30655169849165
    std_dim2: 1.70592647157871
    std_dim3: 0.84092332458749
    vdw_area: 288.265155533257
    vdw_vol: 344.406946768103
    vol: 253.4
    vsa_acc: 40.700762536069
    vsa_acid: 27.1338416907127
    vsa_base: 0.0
    vsa_don: 5.68257608439919
    vsa_hyd: 195.270721853621
    vsa_other: 32.1490417837534
    vsa_pol: 46.3833386204682
    vsurf_A: 4.28148112983243
    vsurf_CP: 0.1749564691746
    vsurf_CW1: 2.67259644870722
    vsurf_CW2: 1.88773132096249
    vsurf_CW3: 1.18193714548482
    vsurf_CW4: 0.522924540427559
    vsurf_CW5: 0.244265631612772
    vsurf_CW6: 0.112196786159092
    vsurf_CW7: 0.0533063803666618
    vsurf_CW8: 0.0201342305729104
    vsurf_D1: 725.75
    vsurf_D2: 430.95
    vsurf_D3: 332.5
    vsurf_D4: 288.8
    vsurf_D5: 249.125
    vsurf_D6: 182.1
    vsurf_D7: 106.025
    vsurf_D8: 61.1
    vsurf_DD12: 1.70384048104053
    vsurf_DD13: 3.95214006457834
    vsurf_DD23: 2.91526688097728
    vsurf_DW12: 0.541421356237309
    vsurf_DW13: 0.747870866461907
    vsurf_DW23: 0.624264068711929
    vsurf_EDmin1: -2.80469478568002
    vsurf_EDmin2: -2.76525247445396
    vsurf_EDmin3: -2.69826504979735
    vsurf_EWmin1: -7.36016290322191
    vsurf_EWmin2: -7.25415594346343
    vsurf_EWmin3: -7.03151909946372
    vsurf_G: 1.26888864997453
    vsurf_HB1: 212.175
    vsurf_HB2: 271.05
    vsurf_HB3: 237.975
    vsurf_HB4: 99.35
    vsurf_HB5: 40.725
    vsurf_HB6: 17.025
    vsurf_HB7: 7.0
    vsurf_HB8: 2.375
    vsurf_HL1: 0.122534034950284
    vsurf_HL2: 0.0589871695183582
    vsurf_ID1: 0.55074172220265
    vsurf_ID2: 0.586235804854016
    vsurf_ID3: 0.9407597260521
    vsurf_ID4: 1.26196519790104
    vsurf_ID5: 1.463563878156
    vsurf_ID6: 0.83537866568136
    vsurf_ID7: 0.299937092070579
    vsurf_ID8: 0.919303335646929
    vsurf_IW1: 0.665353535480158
    vsurf_IW2: 1.77774538419448
    vsurf_IW3: 2.25986947543561
    vsurf_IW4: 2.75351805522929
    vsurf_IW5: 3.56808982654144
    vsurf_IW6: 4.73272533715462
    vsurf_IW7: 5.69646498888207
    vsurf_IW8: 5.76657316353454
    vsurf_R: 1.38733196744246
    vsurf_S: 444.690108321779
    vsurf_V: 616.875
    vsurf_W1: 1012.125
    vsurf_W2: 549.8
    vsurf_W3: 279.925
    vsurf_W4: 99.35
    vsurf_W5: 40.725
    vsurf_W6: 17.025
    vsurf_W7: 7.0
    vsurf_W8: 2.375
    vsurf_Wp1: 799.95
    vsurf_Wp2: 278.75
    vsurf_Wp3: 41.95
    vsurf_Wp4: 0.0
    vsurf_Wp5: 0.0
    vsurf_Wp6: 0.0
    vsurf_Wp7: 0.0
    vsurf_Wp8: 0.0
    weinerPath: 656
    weinerPol: 23
    zagreb: 82
  molecules:
  - in_source_id:
      id: 22931
      value: IPPIDB-1659
    versioned_source:
      folder_path: /data/MOE-CSV/IPPIDB/INPUT-IPPIDB
      id: 4
      source:
        id: 4
        url_generator: http://ippidb.pasteur.fr/compounds/{in_source_id}
        value: IPPIDB
      source_version: ''
      timestamp: '2018-06-29T09:36:03.910252Z'
