CCOC1=C(C=CC(=C1)C2C(=C(NC(=O)N2)C)C(=O)OCC3=CC=CC=C3)O
  MOE2013           3D

 50 52  0  0  1  0  0  0  0  0999 V2000
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   -1.5000    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2460    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7390    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9700   -3.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -4.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
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 17 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
>  <PUBCHEM_CID>
647137

>  <AID_623870>
1

>  <AID_624168>
0

>  <AID_651704>
0

>  <AID_651724>
0

>  <AID_651725>
1

>  <AID_743445>
0

>  <apol>
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>  <ast_fraglike>
0

>  <ast_fraglike_ext>
0

>  <ast_violation>
3

>  <ast_violation_ext>
4

>  <a_acc>
4

>  <a_acid>
0

>  <a_aro>
12

>  <a_base>
0

>  <a_count>
50

>  <a_don>
3

>  <a_donacc>
7

>  <a_heavy>
28

>  <a_hyd>
19

>  <a_IC>
78.237007

>  <a_ICM>
1.5647402

>  <a_nB>
0

>  <a_nBr>
0

>  <a_nC>
21

>  <a_nCl>
0

>  <a_nF>
0

>  <a_nH>
22

>  <a_nI>
0

>  <a_nN>
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>  <a_nO>
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>  <a_nP>
0

>  <a_nS>
0

>  <balabanJ>
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>  <BCUT_PEOE_0>
-2.5153315

>  <BCUT_PEOE_1>
-0.58115858

>  <BCUT_PEOE_2>
0.60481751

>  <BCUT_PEOE_3>
2.5180147

>  <BCUT_SLOGP_0>
-2.6526048

>  <BCUT_SLOGP_1>
-0.49769348

>  <BCUT_SLOGP_2>
0.7041927

>  <BCUT_SLOGP_3>
2.5524986

>  <BCUT_SMR_0>
-2.2223039

>  <BCUT_SMR_1>
-0.4129194

>  <BCUT_SMR_2>
0.76842338

>  <BCUT_SMR_3>
2.7996469

>  <bpol>
31.118553

>  <b_1rotN>
6

>  <b_1rotR>
0.2

>  <b_ar>
12

>  <b_count>
52

>  <b_double>
3

>  <b_heavy>
30

>  <b_max1len>
3

>  <b_rotN>
7

>  <b_rotR>
0.23333333

>  <b_single>
37

>  <b_triple>
0

>  <chi0>
20.095648

>  <chi0v>
15.690573

>  <chi0v_C>
12.610366

>  <chi0_C>
14.26722

>  <chi1>
13.490402

>  <chi1v>
8.9428568

>  <chi1v_C>
6.2867279

>  <chi1_C>
8.3088617

>  <chiral>
1

>  <chiral_u>
1

>  <density>
0.75177294

>  <diameter>
14

>  <FCharge>
0

>  <GCUT_PEOE_0>
-0.81038898

>  <GCUT_PEOE_1>
-0.41063136

>  <GCUT_PEOE_2>
0.072610401

>  <GCUT_PEOE_3>
2.6465776

>  <GCUT_SLOGP_0>
-1.1612686

>  <GCUT_SLOGP_1>
-0.29761007

>  <GCUT_SLOGP_2>
0.15570027

>  <GCUT_SLOGP_3>
2.7239218

>  <GCUT_SMR_0>
-0.51368308

>  <GCUT_SMR_1>
-0.21069193

>  <GCUT_SMR_2>
0.16198702

>  <GCUT_SMR_3>
2.9144654

>  <Kier1>
22.68

>  <Kier2>
10.857822

>  <Kier3>
6.016376

>  <KierA1>
16.478287

>  <KierA2>
7.7882009

>  <KierA3>
4.2761731

>  <KierFlex>
4.583436

>  <lip_acc>
7

>  <lip_don>
3

>  <lip_druglike>
1

>  <lip_violation>
0

>  <logP(o/w)>
3.1949999

>  <logS>
-4.3010998

>  <mr>
10.485927

>  <mutagenic>
0

>  <nmol>
1

>  <opr_brigid>
18

>  <opr_leadlike>
1

>  <opr_nring>
3

>  <opr_nrot>
6

>  <opr_violation>
0

>  <PC+>
0

>  <PC->
0

>  <PEOE_PC+>
2.6595845

>  <PEOE_PC->
-2.6595845

>  <PEOE_RPC+>
0.12069526

>  <PEOE_RPC->
0.13433246

>  <PEOE_VSA+0>
32.291866

>  <PEOE_VSA+1>
90.707108

>  <PEOE_VSA+2>
16.917038

>  <PEOE_VSA+3>
17.238026

>  <PEOE_VSA+4>
10.324173

>  <PEOE_VSA+5>
14.708499

>  <PEOE_VSA+6>
17.440542

>  <PEOE_VSA-0>
66.422241

>  <PEOE_VSA-1>
73.529427

>  <PEOE_VSA-2>
0

>  <PEOE_VSA-3>
0

>  <PEOE_VSA-4>
13.566921

>  <PEOE_VSA-5>
13.566921

>  <PEOE_VSA-6>
13.048835

>  <PEOE_VSA_FHYD>
0.78234792

>  <PEOE_VSA_FNEG>
0.47433534

>  <PEOE_VSA_FPNEG>
0.10581027

>  <PEOE_VSA_FPOL>
0.21765205

>  <PEOE_VSA_FPOS>
0.52566469

>  <PEOE_VSA_FPPOS>
0.11184178

>  <PEOE_VSA_HYD>
297.10571

>  <PEOE_VSA_NEG>
180.13434

>  <PEOE_VSA_PNEG>
40.182674

>  <PEOE_VSA_POL>
82.655891

>  <PEOE_VSA_POS>
199.62726

>  <PEOE_VSA_PPOS>
42.473213

>  <petitjean>
0.5

>  <petitjeanSC>
1

>  <Q_PC+>
0

>  <Q_PC->
0

>  <Q_RPC+>
0

>  <Q_RPC->
0

>  <Q_VSA_FHYD>
1

>  <Q_VSA_FNEG>
0

>  <Q_VSA_FPNEG>
0

>  <Q_VSA_FPOL>
0

>  <Q_VSA_FPOS>
1

>  <Q_VSA_FPPOS>
0

>  <Q_VSA_HYD>
379.7616

>  <Q_VSA_NEG>
0

>  <Q_VSA_PNEG>
0

>  <Q_VSA_POL>
0

>  <Q_VSA_POS>
379.7616

>  <Q_VSA_PPOS>
0

>  <radius>
7

>  <reactive>
0

>  <rings>
3

>  <RPC+>
0

>  <RPC->
0

>  <rsynth>
1

>  <SlogP>
3.5241001

>  <SlogP_VSA0>
72.406616

>  <SlogP_VSA1>
12.57542

>  <SlogP_VSA2>
34.862103

>  <SlogP_VSA3>
20.926258

>  <SlogP_VSA4>
6.37115

>  <SlogP_VSA5>
5.9423227

>  <SlogP_VSA6>
0

>  <SlogP_VSA7>
141.14548

>  <SlogP_VSA8>
3.9819686

>  <SlogP_VSA9>
121.92736

>  <SMR>
10.29382

>  <SMR_VSA0>
58.724319

>  <SMR_VSA1>
36.385113

>  <SMR_VSA2>
36.0215

>  <SMR_VSA3>
26.782297

>  <SMR_VSA4>
0

>  <SMR_VSA5>
162.07173

>  <SMR_VSA6>
33.501678

>  <SMR_VSA7>
66.652031

>  <TPSA>
96.889999

>  <VAdjEq>
0.38983503

>  <VAdjMa>
5.9068904

>  <VDistEq>
3.5165384

>  <VDistMa>
9.3373442

>  <vdw_area>
379.7616

>  <vdw_vol>
508.68552

>  <vsa_acc>
29.637598

>  <vsa_acid>
0

>  <vsa_base>
0

>  <vsa_don>
11.365152

>  <vsa_hyd>
266.34357

>  <vsa_other>
34.652798

>  <vsa_pol>
54.569672

>  <Weight>
382.41599

>  <weinerPath>
2083

>  <weinerPol>
44

>  <zagreb>
142

$$$$
COCC1=CC(=O)N=C(N1)NC2=NC3=CC=CC=C3O2
  MOE2013           3D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  -13.5090    0.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <PUBCHEM_CID>
659163

>  <AID_623870>
1

>  <AID_624168>
0

>  <AID_651704>
0

>  <AID_651724>
1

>  <AID_651725>
1

>  <AID_743445>
0

>  <apol>
37.687515

>  <ast_fraglike>
0

>  <ast_fraglike_ext>
0

>  <ast_violation>
1

>  <ast_violation_ext>
2

>  <a_acc>
4

>  <a_acid>
0

>  <a_aro>
9

>  <a_base>
0

>  <a_count>
32

>  <a_don>
2

>  <a_donacc>
6

>  <a_heavy>
20

>  <a_hyd>
9

>  <a_IC>
56.119846

>  <a_ICM>
1.7537452

>  <a_nB>
0

>  <a_nBr>
0

>  <a_nC>
13

>  <a_nCl>
0

>  <a_nF>
0

>  <a_nH>
12

>  <a_nI>
0

>  <a_nN>
4

>  <a_nO>
3

>  <a_nP>
0

>  <a_nS>
0

>  <balabanJ>
1.50175

>  <BCUT_PEOE_0>
-2.4206314

>  <BCUT_PEOE_1>
-0.60837847

>  <BCUT_PEOE_2>
0.55857211

>  <BCUT_PEOE_3>
2.3845785

>  <BCUT_SLOGP_0>
-2.5755231

>  <BCUT_SLOGP_1>
-0.48620221

>  <BCUT_SLOGP_2>
0.66101271

>  <BCUT_SLOGP_3>
2.3246801

>  <BCUT_SMR_0>
-2.1344154

>  <BCUT_SMR_1>
-0.43067643

>  <BCUT_SMR_2>
0.73717558

>  <BCUT_SMR_3>
2.6772757

>  <bpol>
21.868484

>  <b_1rotN>
3

>  <b_1rotR>
0.13636364

>  <b_ar>
10

>  <b_count>
34

>  <b_double>
3

>  <b_heavy>
22

>  <b_max1len>
4

>  <b_rotN>
4

>  <b_rotR>
0.18181819

>  <b_single>
21

>  <b_triple>
0

>  <chi0>
13.949383

>  <chi0v>
10.71303

>  <chi0v_C>
7.5938582

>  <chi0_C>
8.7067423

>  <chi1>
9.7415152

>  <chi1v>
5.961977

>  <chi1v_C>
2.7582538

>  <chi1_C>
3.8745749

>  <chiral>
0

>  <chiral_u>
0

>  <density>
0.80039984

>  <diameter>
11

>  <FCharge>
0

>  <GCUT_PEOE_0>
-0.81339431

>  <GCUT_PEOE_1>
-0.45359945

>  <GCUT_PEOE_2>
0.043729361

>  <GCUT_PEOE_3>
2.3204591

>  <GCUT_SLOGP_0>
-1.1421663

>  <GCUT_SLOGP_1>
-0.34284902

>  <GCUT_SLOGP_2>
0.12919004

>  <GCUT_SLOGP_3>
2.3622427

>  <GCUT_SMR_0>
-0.49876869

>  <GCUT_SMR_1>
-0.20224665

>  <GCUT_SMR_2>
0.17754041

>  <GCUT_SMR_3>
2.6126106

>  <Kier1>
14.917356

>  <Kier2>
6.8400002

>  <Kier3>
3.8144045

>  <KierA1>
10.235072

>  <KierA2>
4.5909109

>  <KierA3>
2.5191016

>  <KierFlex>
2.3494151

>  <lip_acc>
7

>  <lip_don>
2

>  <lip_druglike>
1

>  <lip_violation>
0

>  <logP(o/w)>
1.964

>  <logS>
-4.0048699

>  <mr>
7.1770344

>  <mutagenic>
0

>  <nmol>
1

>  <opr_brigid>
16

>  <opr_leadlike>
1

>  <opr_nring>
3

>  <opr_nrot>
4

>  <opr_violation>
0

>  <PC+>
0

>  <PC->
0

>  <PEOE_PC+>
2.2069185

>  <PEOE_PC->
-2.2069185

>  <PEOE_RPC+>
0.13782415

>  <PEOE_RPC->
0.1915153

>  <PEOE_VSA+0>
43.952114

>  <PEOE_VSA+1>
57.605152

>  <PEOE_VSA+2>
6.6995511

>  <PEOE_VSA+3>
25.696545

>  <PEOE_VSA+4>
15.681574

>  <PEOE_VSA+5>
12.949531

>  <PEOE_VSA+6>
17.440542

>  <PEOE_VSA-0>
24.509808

>  <PEOE_VSA-1>
24.509808

>  <PEOE_VSA-2>
0

>  <PEOE_VSA-3>
11.365152

>  <PEOE_VSA-4>
0

>  <PEOE_VSA-5>
13.703812

>  <PEOE_VSA-6>
5.1444035

>  <PEOE_VSA_FHYD>
0.74959362

>  <PEOE_VSA_FNEG>
0.30561444

>  <PEOE_VSA_FPNEG>
0.072700612

>  <PEOE_VSA_FPOL>
0.25040641

>  <PEOE_VSA_FPOS>
0.69438559

>  <PEOE_VSA_FPPOS>
0.17770579

>  <PEOE_VSA_HYD>
194.33813

>  <PEOE_VSA_NEG>
79.232986

>  <PEOE_VSA_PNEG>
18.848215

>  <PEOE_VSA_POL>
64.919861

>  <PEOE_VSA_POS>
180.02501

>  <PEOE_VSA_PPOS>
46.071648

>  <petitjean>
0.45454547

>  <petitjeanSC>
0.83333331

>  <Q_PC+>
0

>  <Q_PC->
0

>  <Q_RPC+>
0

>  <Q_RPC->
0

>  <Q_VSA_FHYD>
1

>  <Q_VSA_FNEG>
0

>  <Q_VSA_FPNEG>
0

>  <Q_VSA_FPOL>
0

>  <Q_VSA_FPOS>
1

>  <Q_VSA_FPPOS>
0

>  <Q_VSA_HYD>
259.258

>  <Q_VSA_NEG>
0

>  <Q_VSA_PNEG>
0

>  <Q_VSA_POL>
0

>  <Q_VSA_POS>
259.258

>  <Q_VSA_PPOS>
0

>  <radius>
6

>  <reactive>
0

>  <rings>
3

>  <RPC+>
0

>  <RPC->
0

>  <rsynth>
1

>  <SlogP>
1.2558

>  <SlogP_VSA0>
18.01075

>  <SlogP_VSA1>
41.954155

>  <SlogP_VSA2>
34.862103

>  <SlogP_VSA3>
20.926258

>  <SlogP_VSA4>
0

>  <SlogP_VSA5>
64.433495

>  <SlogP_VSA6>
0

>  <SlogP_VSA7>
95.196266

>  <SlogP_VSA8>
0

>  <SlogP_VSA9>
4.591166

>  <SMR>
7.3168402

>  <SMR_VSA0>
44.36945

>  <SMR_VSA1>
33.57106

>  <SMR_VSA2>
18.01075

>  <SMR_VSA3>
2.7567475

>  <SMR_VSA4>
29.582264

>  <SMR_VSA5>
88.215919

>  <SMR_VSA6>
28.084135

>  <SMR_VSA7>
35.383869

>  <TPSA>
88.75

>  <VAdjEq>
0.49991596

>  <VAdjMa>
5.4594316

>  <VDistEq>
3.2402687

>  <VDistMa>
8.330287

>  <vdw_area>
259.258

>  <vdw_vol>
340.15997

>  <vsa_acc>
27.435829

>  <vsa_acid>
0

>  <vsa_base>
0

>  <vsa_don>
11.365152

>  <vsa_hyd>
150.15848

>  <vsa_other>
57.033924

>  <vsa_pol>
38.80098

>  <Weight>
272.26401

>  <weinerPath>
862

>  <weinerPol>
27

>  <zagreb>
104

$$$$
COC1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=N4
  MOE2013           3D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7820   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0760   -2.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5060   -1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3780   -3.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4870   -4.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0640   -3.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590   -4.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9800   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9850    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9290    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9240    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4500   -0.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -0.6260   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -0.6260    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -4.1100    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -4.1100   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9270    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7440    2.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2710    3.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820    1.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_CID>
663229

>  <AID_623870>
1

>  <AID_624168>
0

>  <AID_651704>
0

>  <AID_651724>
0

>  <AID_651725>
1

>  <AID_743445>
0

>  <apol>
46.030308

>  <ast_fraglike>
0

>  <ast_fraglike_ext>
0

>  <ast_violation>
2

>  <ast_violation_ext>
2

>  <a_acc>
5

>  <a_acid>
0

>  <a_aro>
17

>  <a_base>
0

>  <a_count>
36

>  <a_don>
0

>  <a_donacc>
5

>  <a_heavy>
23

>  <a_hyd>
14

>  <a_IC>
62.401943

>  <a_ICM>
1.7333874

>  <a_nB>
0

>  <a_nBr>
0

>  <a_nC>
16

>  <a_nCl>
0

>  <a_nF>
0

>  <a_nH>
13

>  <a_nI>
0

>  <a_nN>
5

>  <a_nO>
1

>  <a_nP>
0

>  <a_nS>
1

>  <balabanJ>
1.3616484

>  <BCUT_PEOE_0>
-2.3281677

>  <BCUT_PEOE_1>
-0.59345317

>  <BCUT_PEOE_2>
0.6350385

>  <BCUT_PEOE_3>
2.364583

>  <BCUT_SLOGP_0>
-2.3476791

>  <BCUT_SLOGP_1>
-0.51716053

>  <BCUT_SLOGP_2>
0.72668195

>  <BCUT_SLOGP_3>
2.4201143

>  <BCUT_SMR_0>
-2.0049913

>  <BCUT_SMR_1>
-0.43608925

>  <BCUT_SMR_2>
0.8555432

>  <BCUT_SMR_3>
2.7099359

>  <bpol>
23.027691

>  <b_1rotN>
3

>  <b_1rotR>
0.11538462

>  <b_ar>
17

>  <b_count>
39

>  <b_double>
1

>  <b_heavy>
26

>  <b_max1len>
2

>  <b_rotN>
3

>  <b_rotR>
0.11538462

>  <b_single>
21

>  <b_triple>
0

>  <chi0>
15.648053

>  <chi0v>
13.19497

>  <chi0v_C>
9.3259087

>  <chi0_C>
10.828063

>  <chi1>
11.347668

>  <chi1v>
8.0542059

>  <chi1v_C>
3.9635956

>  <chi1_C>
5.6161566

>  <chiral>
0

>  <chiral_u>
0

>  <density>
0.79493457

>  <diameter>
13

>  <FCharge>
0

>  <GCUT_PEOE_0>
-0.78929299

>  <GCUT_PEOE_1>
-0.40548247

>  <GCUT_PEOE_2>
0.071036659

>  <GCUT_PEOE_3>
2.4119036

>  <GCUT_SLOGP_0>
-0.88680387

>  <GCUT_SLOGP_1>
-0.32871112

>  <GCUT_SLOGP_2>
0.14862588

>  <GCUT_SLOGP_3>
2.5056441

>  <GCUT_SMR_0>
-0.48337597

>  <GCUT_SMR_1>
-0.20062897

>  <GCUT_SMR_2>
0.20616829

>  <GCUT_SMR_3>
2.7290978

>  <Kier1>
16.467455

>  <Kier2>
7.4861112

>  <Kier3>
3.52

>  <KierA1>
12.116801

>  <KierA2>
5.4252324

>  <KierA3>
2.5216534

>  <KierFlex>
2.8581071

>  <lip_acc>
6

>  <lip_don>
0

>  <lip_druglike>
1

>  <lip_violation>
0

>  <logP(o/w)>
3.0910599

>  <logS>
-5.40201

>  <mr>
9.0072889

>  <mutagenic>
0

>  <nmol>
1

>  <opr_brigid>
22

>  <opr_leadlike>
1

>  <opr_nring>
4

>  <opr_nrot>
3

>  <opr_violation>
0

>  <PC+>
0

>  <PC->
0

>  <PEOE_PC+>
1.5721713

>  <PEOE_PC->
-1.5721713

>  <PEOE_RPC+>
0.13536167

>  <PEOE_RPC->
0.2212939

>  <PEOE_VSA+0>
60.951721

>  <PEOE_VSA+1>
62.077316

>  <PEOE_VSA+2>
6.6995511

>  <PEOE_VSA+3>
0

>  <PEOE_VSA+4>
24.357187

>  <PEOE_VSA+5>
0

>  <PEOE_VSA+6>
0

>  <PEOE_VSA-0>
51.228157

>  <PEOE_VSA-1>
56.52533

>  <PEOE_VSA-2>
18.842079

>  <PEOE_VSA-3>
9.4210396

>  <PEOE_VSA-4>
0

>  <PEOE_VSA-5>
5.6825762

>  <PEOE_VSA-6>
2.503756

>  <PEOE_VSA_FHYD>
0.89089924

>  <PEOE_VSA_FNEG>
0.48343411

>  <PEOE_VSA_FPNEG>
0.027444325

>  <PEOE_VSA_FPOL>
0.10910074

>  <PEOE_VSA_FPOS>
0.51656592

>  <PEOE_VSA_FPPOS>
0.081656419

>  <PEOE_VSA_HYD>
265.74518

>  <PEOE_VSA_NEG>
144.20294

>  <PEOE_VSA_PNEG>
8.1863317

>  <PEOE_VSA_POL>
32.543518

>  <PEOE_VSA_POS>
154.08577

>  <PEOE_VSA_PPOS>
24.357187

>  <petitjean>
0.46153846

>  <petitjeanSC>
0.85714287

>  <Q_PC+>
0

>  <Q_PC->
0

>  <Q_RPC+>
0

>  <Q_RPC->
0

>  <Q_VSA_FHYD>
1

>  <Q_VSA_FNEG>
0

>  <Q_VSA_FPNEG>
0

>  <Q_VSA_FPOL>
0

>  <Q_VSA_FPOS>
1

>  <Q_VSA_FPPOS>
0

>  <Q_VSA_HYD>
298.2887

>  <Q_VSA_NEG>
0

>  <Q_VSA_PNEG>
0

>  <Q_VSA_POL>
0

>  <Q_VSA_POS>
298.2887

>  <Q_VSA_PPOS>
0

>  <radius>
7

>  <reactive>
0

>  <rings>
4

>  <RPC+>
0

>  <RPC->
0

>  <rsynth>
1

>  <SlogP>
2.7068

>  <SlogP_VSA0>
10.999887

>  <SlogP_VSA1>
54.644863

>  <SlogP_VSA2>
0

>  <SlogP_VSA3>
17.233564

>  <SlogP_VSA4>
3.185575

>  <SlogP_VSA5>
52.739956

>  <SlogP_VSA6>
0

>  <SlogP_VSA7>
145.80132

>  <SlogP_VSA8>
0

>  <SlogP_VSA9>
37.462971

>  <SMR>
8.8907003

>  <SMR_VSA0>
0

>  <SMR_VSA1>
79.55101

>  <SMR_VSA2>
0.69307917

>  <SMR_VSA3>
8.4290028

>  <SMR_VSA4>
5.0846677

>  <SMR_VSA5>
140.71664

>  <SMR_VSA6>
19.990313

>  <SMR_VSA7>
67.603409

>  <TPSA>
65.190002

>  <VAdjEq>
0.46357921

>  <VAdjMa>
5.7004399

>  <VDistEq>
3.3765216

>  <VDistMa>
8.7367792

>  <vdw_area>
298.2887

>  <vdw_vol>
406.80078

>  <vsa_acc>
36.449451

>  <vsa_acid>
0

>  <vsa_base>
0

>  <vsa_don>
0

>  <vsa_hyd>
221.52917

>  <vsa_other>
31.056738

>  <vsa_pol>
36.449451

>  <Weight>
323.38

>  <weinerPath>
1227

>  <weinerPol>
36

>  <zagreb>
124

$$$$
C1C(=NN2C(=NN=C2S1)C3=CC=CC=N3)C4=CC5=C(C=C4)OCO5
  MOE2013           3D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    1.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    2.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870   -3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130   -2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1240   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090   -0.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -5.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -4.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.0010   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.0010    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -0.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -1.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -6.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -6.0190   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -6.0190    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <PUBCHEM_CID>
663334

>  <AID_623870>
0

>  <AID_624168>
0

>  <AID_651704>
0

>  <AID_651724>
1

>  <AID_651725>
1

>  <AID_743445>
0

>  <apol>
45.498722

>  <ast_fraglike>
0

>  <ast_fraglike_ext>
0

>  <ast_violation>
2

>  <ast_violation_ext>
2

>  <a_acc>
6

>  <a_acid>
0

>  <a_aro>
17

>  <a_base>
0

>  <a_count>
35

>  <a_don>
0

>  <a_donacc>
6

>  <a_heavy>
24

>  <a_hyd>
13

>  <a_IC>
63.861519

>  <a_ICM>
1.8246148

>  <a_nB>
0

>  <a_nBr>
0

>  <a_nC>
16

>  <a_nCl>
0

>  <a_nF>
0

>  <a_nH>
11

>  <a_nI>
0

>  <a_nN>
5

>  <a_nO>
2

>  <a_nP>
0

>  <a_nS>
1

>  <balabanJ>
1.2384093

>  <BCUT_PEOE_0>
-2.3147283

>  <BCUT_PEOE_1>
-0.61703229

>  <BCUT_PEOE_2>
0.6259886

>  <BCUT_PEOE_3>
2.3898153

>  <BCUT_SLOGP_0>
-2.3441787

>  <BCUT_SLOGP_1>
-0.52995229

>  <BCUT_SLOGP_2>
0.73315334

>  <BCUT_SLOGP_3>
2.4807706

>  <BCUT_SMR_0>
-1.9866908

>  <BCUT_SMR_1>
-0.45420852

>  <BCUT_SMR_2>
0.85191137

>  <BCUT_SMR_3>
2.7192662

>  <bpol>
22.757277

>  <b_1rotN>
2

>  <b_1rotR>
0.071428575

>  <b_ar>
17

>  <b_count>
39

>  <b_double>
1

>  <b_heavy>
28

>  <b_max1len>
2

>  <b_rotN>
2

>  <b_rotR>
0.071428575

>  <b_single>
21

>  <b_triple>
0

>  <chi0>
15.93251

>  <chi0v>
13.232975

>  <chi0v_C>
8.9556656

>  <chi0_C>
10.405413

>  <chi1>
11.882143

>  <chi1v>
8.3440981

>  <chi1v_C>
3.8802624

>  <chi1_C>
5.4494896

>  <chiral>
0

>  <chiral_u>
0

>  <density>
0.83595479

>  <diameter>
12

>  <FCharge>
0

>  <GCUT_PEOE_0>
-0.76781088

>  <GCUT_PEOE_1>
-0.41252381

>  <GCUT_PEOE_2>
0.058337852

>  <GCUT_PEOE_3>
2.4422171

>  <GCUT_SLOGP_0>
-0.94362813

>  <GCUT_SLOGP_1>
-0.37127146

>  <GCUT_SLOGP_2>
0.15153576

>  <GCUT_SLOGP_3>
2.5410361

>  <GCUT_SMR_0>
-0.49705788

>  <GCUT_SMR_1>
-0.20175369

>  <GCUT_SMR_2>
0.21130706

>  <GCUT_SMR_3>
2.7536004

>  <Kier1>
16.193878

>  <Kier2>
6.9575

>  <Kier3>
3.1283472

>  <KierA1>
12.08137

>  <KierA2>
5.1193485

>  <KierA3>
2.2790089

>  <KierFlex>
2.5770311

>  <lip_acc>
7

>  <lip_don>
0

>  <lip_druglike>
1

>  <lip_violation>
0

>  <logP(o/w)>
2.84006

>  <logS>
-5.3067298

>  <mr>
8.965724

>  <mutagenic>
0

>  <nmol>
1

>  <opr_brigid>
26

>  <opr_leadlike>
1

>  <opr_nring>
5

>  <opr_nrot>
2

>  <opr_violation>
1

>  <PC+>
0

>  <PC->
0

>  <PEOE_PC+>
1.789091

>  <PEOE_PC->
-1.789091

>  <PEOE_RPC+>
0.11894964

>  <PEOE_RPC->
0.17609572

>  <PEOE_VSA+0>
38.162601

>  <PEOE_VSA+1>
45.088024

>  <PEOE_VSA+2>
23.61659

>  <PEOE_VSA+3>
21.201273

>  <PEOE_VSA+4>
24.357187

>  <PEOE_VSA+5>
0

>  <PEOE_VSA+6>
0

>  <PEOE_VSA-0>
49.019615

>  <PEOE_VSA-1>
44.270424

>  <PEOE_VSA-2>
18.842079

>  <PEOE_VSA-3>
9.4210396

>  <PEOE_VSA-4>
0

>  <PEOE_VSA-5>
5.6825762

>  <PEOE_VSA-6>
5.0075121

>  <PEOE_VSA_FHYD>
0.8768841

>  <PEOE_VSA_FNEG>
0.46455106

>  <PEOE_VSA_FPNEG>
0.037552707

>  <PEOE_VSA_FPOL>
0.12311591

>  <PEOE_VSA_FPOS>
0.53544897

>  <PEOE_VSA_FPPOS>
0.085563213

>  <PEOE_VSA_HYD>
249.62164

>  <PEOE_VSA_NEG>
132.24326

>  <PEOE_VSA_PNEG>
10.690088

>  <PEOE_VSA_POL>
35.047276

>  <PEOE_VSA_POS>
152.42567

>  <PEOE_VSA_PPOS>
24.357187

>  <petitjean>
0.5

>  <petitjeanSC>
1

>  <Q_PC+>
0

>  <Q_PC->
0

>  <Q_RPC+>
0

>  <Q_RPC->
0

>  <Q_VSA_FHYD>
1

>  <Q_VSA_FNEG>
0

>  <Q_VSA_FPNEG>
0

>  <Q_VSA_FPOL>
0

>  <Q_VSA_FPOS>
1

>  <Q_VSA_FPPOS>
0

>  <Q_VSA_HYD>
284.66891

>  <Q_VSA_NEG>
0

>  <Q_VSA_PNEG>
0

>  <Q_VSA_POL>
0

>  <Q_VSA_POS>
284.66891

>  <Q_VSA_PPOS>
0

>  <radius>
6

>  <reactive>
0

>  <rings>
5

>  <RPC+>
0

>  <RPC->
0

>  <rsynth>
1

>  <SlogP>
2.4268999

>  <SlogP_VSA0>
21.999775

>  <SlogP_VSA1>
54.644863

>  <SlogP_VSA2>
0

>  <SlogP_VSA3>
40.217678

>  <SlogP_VSA4>
3.185575

>  <SlogP_VSA5>
17.356087

>  <SlogP_VSA6>
0

>  <SlogP_VSA7>
128.15813

>  <SlogP_VSA8>
0

>  <SlogP_VSA9>
42.706398

>  <SMR>
8.8478003

>  <SMR_VSA0>
0

>  <SMR_VSA1>
90.550896

>  <SMR_VSA2>
0.69307917

>  <SMR_VSA3>
13.672431

>  <SMR_VSA4>
5.0846677

>  <SMR_VSA5>
123.07346

>  <SMR_VSA6>
42.974422

>  <SMR_VSA7>
32.21954

>  <TPSA>
74.419998

>  <VAdjEq>
0.46012789

>  <VAdjMa>
5.8073549

>  <VDistEq>
3.3524947

>  <VDistMa>
8.8675566

>  <vdw_area>
284.66891

>  <vdw_vol>
403.56607

>  <vsa_acc>
38.953209

>  <vsa_acid>
0

>  <vsa_base>
0

>  <vsa_don>
0

>  <vsa_hyd>
178.52078

>  <vsa_other>
59.365192

>  <vsa_pol>
38.953209

>  <Weight>
337.36301

>  <weinerPath>
1340

>  <weinerPol>
38

>  <zagreb>
136

$$$$