Molecule Details

O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12
3-aminopyridine-like Enamine Assayed
View on Fragalysis x10959
Molecular Properties
SMILES:
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12
MW: 296.07
Fraction sp3: 0.06
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 41.99
cLogP: 4.07
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z1530724813
Activity Data
IC50 (µM) - Fluorescence: 0.721197027282131
IC50 (µM) - RapidFire: 1.05671848570431
Trypsin IC50 (µM): 99.0
pIC50 (µM) - Fluorescence 6.14194607207391
Average Inhibition @ 20 µM - Fluorescence: 93.50417
Average Inhibition @ 50 µM - Fluorescence: 84.803335
Average Inhibition @ 50 µM - RapidFire: 84.9102154859423
Relative Solubility @ 20 µM: 1.0
Relative Solubility @ 100 µM: 0.86
Order Status
Ordered: 2020-06-20
Synthesis Location: enamine
Shipped: 2020-07-08

O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-7320d5d2-1

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-3b848b35-2

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3b848b35-4

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12

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COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

MAT-POS-3b92565d-8

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2

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Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-6

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COc1cc(Cl)cc(CC(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-POS-3b92565d-5

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-3b92565d-3

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCC2

EDJ-MED-976da9a6-1

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCO2

EDJ-MED-976da9a6-2

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1

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O=C1C(=O)N(Cn2nnc3ccccc32)c2ccccc21

DAR-DIA-53551c05-8

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-12

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cncc5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-11

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-19

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cc(Cl)cc(OC4CC(=O)N4)c3)cc21

DAR-DIA-53551c05-7

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-22

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21

DAR-DIA-53551c05-1

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(C(=O)c3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-15

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O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21

DAR-DIA-53551c05-6

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cn3nnc5ccccc53)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-13

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21

DAR-DIA-53551c05-9

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-16

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-17

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21

DAR-DIA-53551c05-2

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-20

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-18

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-21

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O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Br)cc1

NAU-LAT-1b663c1e-5

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O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1cc(Cl)ccc1O

NAU-LAT-1b663c1e-1

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O=C1Nc2c(ccc(Cl)c2Cl)/C1=N/NC(=O)c1ccc(O)c(Cl)c1

NAU-LAT-1b663c1e-2

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O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1cccc(Br)c1

NAU-LAT-1b663c1e-7

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O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Cl)cc1

NAU-LAT-1b663c1e-4

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O=C(COc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccc(Br)cc21

NAU-LAT-1b663c1e-6

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O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1ccc(O)c(Cl)c1

NAU-LAT-1b663c1e-3

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1

MIC-UNK-9582b2c5-3

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-9582b2c5-1

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CC(=O)N1CCC2C(CC(c3cncc4ccccc34)C(=O)N2c2cccc(Cl)c2)C1

MIC-UNK-9582b2c5-2

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-12

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O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8

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CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-7

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O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-13

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-16

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O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-5

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-05e51b3f-14

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CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-11

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O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15

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C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-10

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O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6

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CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4

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O=C(Nc1cc(=O)[nH]c2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-18

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CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2

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O=C(Nc1cn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-20

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O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9

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O=C(Nc1nn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-19

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COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2

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O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6

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COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-1

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O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-cf04cb02-1

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.716

View
O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.712

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.687

View
C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.671

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.667

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.667

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8
0.667

View
O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-47
0.658

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.644

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.635

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.630

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.630

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.630

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.630

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.630

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.620

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.620

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O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-13
0.613

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NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.613

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.611

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N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-59
0.610

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.610

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.605

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-5
0.605

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.603

View
O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.592

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.592

View
O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.592

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.590

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CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.590

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.579

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.579

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.579

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.575

View
O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-4
0.575

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O=C(Cc1cc(Cl)cc(CC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-1
0.575

View
O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-7
0.575

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O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.568

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O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-8
0.568

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O=C(Cc1cc(Cl)cc(CNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-3
0.568

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.568

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.568

View
O=C(Cc1cc(Cl)cc(CCNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-1
0.566

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.564

View
O=C(Cc1cc(Cl)cc(CC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-50011917-1
0.561

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O=C(Cc1cc(Cl)cc(CCNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-2
0.560

View
O=C(Cc1cc(Cl)cc(Cc2ccn[nH]2)c1)Nc1cncc2ccccc12

PET-UNK-372a2f82-1
0.554

View
O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.552

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.551

View
O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-cf04cb02-1
0.548

View
O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-2
0.547

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.541

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.541

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.541

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.541

View
O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-6
0.541

View
Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.535

View
O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.535

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-7320d5d2-1
0.535

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-3b848b35-2
0.535

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-3b92565d-3
0.535

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.533

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.526

View
O=C(Cc1cc(Cl)cc(OCc2ncn[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-2
0.523

View
O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.523

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.522

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.522

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.520

View
CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.519

View
O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-3
0.518

View
O=C(Cc1cc(Cl)cc(OC2CCC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-1
0.517

View
O=C(Cc1cc(Cl)cc(Oc2ccc[nH]c2=O)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-12
0.517

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.514

View
NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.514

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.512

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.507

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.500

View
Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.500

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15
0.494

View
CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.494

View
C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.492

View
O=C(Nc1cncc2ccccc12)C(CCc1cccc(F)c1)c1cccc(Cl)c1

MIC-UNK-c66144cb-1
0.489

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-6ab519a7-1
0.488

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-16
0.488

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCO2

EDJ-MED-a364e151-2
0.487

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.487

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.487

View
N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.486

View
COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.481

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.481

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.481

View
O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-1
0.481

View
CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.480

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.480

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.480

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.479

View
Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.479

View
COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.478

View
O=C(Nc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1

MIC-UNK-c66144cb-2
0.477

View
CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-1
0.477

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

1.000

View
O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

0.778

View
O=C(Cc1cccc(Cl)c1)Nc1cccc2cnccc12

0.778

View
O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

0.773

View
O=C(Cc1cccc(I)c1)Nc1cncc2ccccc12

0.773

View
O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

0.767

View
O=C(Cc1cccc(Cl)c1)Nc1cccc2ccccc12

0.762

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.756

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

0.756

View
O=C(Cc1ccc2ccccc2c1)Nc1cncc2ccccc12

0.727

View
COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.723

View
COC(=O)c1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.714

View
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

0.708

View
O=C(Cc1cccc(C(F)F)c1)Nc1cncc2ccccc12

0.708

View
COCc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.708

View
O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cncc2ccccc12

0.694

View
O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

0.689

View
O=C(Cc1cccnc1)Nc1cncc2ccccc12

0.689

View
O=C(CNc1cccc(Cl)c1)Nc1cncc2ccccc12

0.688

View
O=C(NCc1cccc(Cl)c1)C(=O)Nc1cncc2ccccc12

0.688

View
O=C(Cc1ccncc1)Nc1cncc2ccccc12

0.682

View
O=C(Cc1ccc(F)c(F)c1)Nc1cncc2ccccc12

0.681

View
O=C(Cc1ccc(Cl)nc1)Nc1cncc2ccccc12

0.681

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1C

0.681

View
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cncc2ccccc12

0.680

View
O=C(Cc1cccc(OC(F)F)c1)Nc1cncc2ccccc12

0.680

View
O=C(Cc1ccc2c(c1)OCCO2)Nc1cncc2ccccc12

0.673

View
O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

0.673

View
O=C(Nc1cncc2ccccc12)C(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1

0.673

View
O=C(Cc1cccc(Cl)c1)Nc1cccc2ccncc12

0.667

View
CCS(=O)(=O)c1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.667

View
O=C(Cc1ccc(O)cc1)Nc1cncc2ccccc12

0.667

View
CS(=O)(=O)Nc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.667

View
CC(C)Oc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.667

View
CCCOc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.667

View
O=C(Cc1ccc2c(c1)CCC2)Nc1cncc2ccccc12

0.667

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

0.660

View
O=C(CNC(=O)c1cccc(Cl)c1)Nc1cncc2ccccc12

0.660

View
O=C(Cc1ccc2c(c1)OCO2)Nc1cncc2ccccc12

0.660

View
O=C(CCOc1cccc(Cl)c1)Nc1cncc2ccccc12

0.660

View
O=C(NCCc1cccc(Cl)c1)C(=O)Nc1cncc2ccccc12

0.660

View
Cc1cncc(CC(=O)Nc2cncc3ccccc23)c1

0.660

View
O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Br

0.660

View
O=C(Cc1cnc2ccccc2c1)Nc1cncc2ccccc12

0.660

View
O=C(Cc1c(F)cccc1Cl)Nc1cncc2ccccc12

0.653

View
Cc1cccc(Cl)c1CC(=O)Nc1cncc2ccccc12

0.653

View
Cc1cccc(C)c1CC(=O)Nc1cncc2ccccc12

0.652

View
O=C(Cc1ccc(Br)cc1)Nc1cncc2ccccc12

0.652

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

0.652

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

0.652

View
O=C(Cc1c(F)cccc1F)Nc1cncc2ccccc12

0.652

View
O=C(Cc1ccc(I)cc1)Nc1cncc2ccccc12

0.652

View
CCc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

0.652

View
O=C(Nc1cncc2ccccc12)c1cccc(Cl)c1

0.652

View
O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

0.652

View
O=C(Cc1cccc(F)c1)NCC(=O)Nc1cncc2ccccc12

0.647

View
CN(Cc1cccc(Cl)c1)C(=O)C(=O)Nc1cncc2ccccc12

0.647

View
O=C(Cc1cccc(Cl)c1)NCC(=O)Nc1cccc2ccccc12

0.646

View
O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

0.646

View
O=C(Cc1cccc2ccccc12)Nc1cncc2ccccc12

0.644

View
O=C(Cc1cccc(OCC(F)(F)F)c1)Nc1cncc2ccccc12

0.642

View
CNC(=O)COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.642

View
COCCOc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.642

View
O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cncc2ccccc12

0.642

View
N#CCOc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.642

View
O=C(Cc1ccc2c(c1)COC2)Nc1cncc2ccccc12

0.640

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1OC

0.640

View
O=C(Cc1ccc(F)c(Br)c1)Nc1cncc2ccccc12

0.640

View
O=C(Cc1ccc2[nH]ncc2c1)Nc1cncc2ccccc12

0.640

View
O=C(Cc1ccc2[nH]c(=O)[nH]c2c1)Nc1cncc2ccccc12

0.640

View
O=C(Cc1ccc2cn[nH]c2c1)Nc1cncc2ccccc12

0.640

View
O=C(Cc1ccc(Br)c(F)c1)Nc1cncc2ccccc12

0.640

View
O=C(Cc1cccc(Cl)c1)NNc1cccc2cnccc12

0.640

View
O=C(Cc1ccsc1)Nc1cncc2ccccc12

0.638

View
O=C(Cc1ccccc1)NCC(=O)Nc1cncc2ccccc12

0.638

View
O=C(Cc1c[nH]c2cc(Cl)ccc12)Nc1cncc2ccccc12

0.635

View
O=C(Cc1c[nH]c2ccc(Cl)cc12)Nc1cncc2ccccc12

0.635

View
O=C(Cc1ccc2c(c1)CCO2)Nc1cncc2ccccc12

0.635

View
O=C(NCCCc1cccc(Cl)c1)C(=O)Nc1cncc2ccccc12

0.635

View
CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2cncc3ccccc23)c1

0.630

View
O=C(Cc1cccc(OCc2cccnc2)c1)Nc1cncc2ccccc12

0.630

View
COc1cc(CC(=O)Nc2cncc3ccccc23)ccc1C

0.627

View
O=C(Cc1cccc(Cl)c1)Nc1ccnc2ccccc12

0.625

View
CC(=O)c1ccc(CC(=O)Nc2cncc3ccccc23)cc1

0.625

View
O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2ccccc12

0.625

View
O=C(Cc1ccc(-n2cccc2)cc1)Nc1cncc2ccccc12

0.625

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

0.625

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

0.625

View
O=C(CCc1ccc(Cl)cc1)Nc1cncc2ccccc12

0.625

View
O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

0.625

View
NC(=O)c1ccc(CC(=O)Nc2cncc3ccccc23)cc1

0.625

View
N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

0.625

View
O=C(Cc1ccoc1)Nc1cncc2ccccc12

0.625

View
COc1cccc(OC)c1CC(=O)Nc1cncc2ccccc12

0.625

View
O=S(=O)(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

0.625

View
O=C(CCNS(=O)(=O)c1cccc(Cl)c1)Nc1cncc2ccccc12

0.623

View
O=C(Nc1cncc2ccccc12)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

0.623

View
O=C(Cc1cccc(Cl)c1)Nc1ccccc1F

0.622

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

0.620

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1Cl

0.620

View
O=C(Cc1ccc(Cl)cc1)Nc1cccc2cccnc12

0.191

View
O=C(Cc1ccc(Cl)cc1)Nc1cccc2cnccc12

0.173

View
C(NC1C2C(=CN=CC=2)C=CC=1)(=O)CC1=CC=CC(Cl)=C1

0.904

View
C(NC1C=CC2=C(C=NC=C2)C=1)(=O)CC1=CC=CC(Cl)=C1

0.883

View
C(NC1C2C(=CN=CC=2)C=CC=1)(=O)CC1=CC=C(Cl)C=C1

0.870

View
C(NC1C2C=C(C)N=CC=2C=CC=1)(=O)CC1=CC=CC(Cl)=C1

0.851

View
C(NC1C2C(=CC=CC=2)C(Br)=NC=1)(CC1=CC=C(Cl)C=C1)=O

0.851

View


Discussion: