Molecule Details

O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
View on Fragalysis x11612
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21
MW: 338.08
Fraction sp3: 0.16
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.39
Covalent Warhead:
Covalent Fragment:
Source
MolPort: MolPort-047-570-289
Activity Data
IC50 (µM) - Fluorescence: 0.189591527375618
IC50 (µM) - RapidFire: 0.24551638243261
pIC50 (µM) - Fluorescence 6.72218107467851
Average Inhibition @ 50 µM - RapidFire: 52.82
Order Status
Ordered: 2020-09-10
Synthesis Location: enamine
Shipped: 2020-09-22

O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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CCOCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-12

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCNCC2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-10

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O=C(Nc1cncc2ccccc12)C1(COc2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-13

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCOCC2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-9

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COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-11

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)CCO)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-8

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-3

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CN(C)S(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-7

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccn2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-4

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NS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-6

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CCS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-2

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CNS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-5

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CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-1

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CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-4880b143-1

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CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-1

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O=C(Nc1cncc2ccccc12)[C@]1(OC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-3

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CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-2

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

WIL-UCB-7ba4ac3a-2

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

WIL-UCB-7ba4ac3a-3

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O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1

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O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1

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O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3

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Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4

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C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6

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O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7

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O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8

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O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-5

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCCO)cc(Cl)cc21

LAU-MED-88a3970a-7

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCO)cc(Cl)cc21

LAU-MED-88a3970a-2

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCO)cc(Cl)cc21

LAU-MED-88a3970a-1

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-5

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NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-16

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCCO)cc(Cl)cc21

LAU-MED-88a3970a-8

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCCO)cc(Cl)cc21

LAU-MED-88a3970a-4

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CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-17

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NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-15

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CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-10

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCCO)cc(Cl)cc21

LAU-MED-88a3970a-3

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CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-18

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COCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-14

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COCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-13

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CNCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-12

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CNCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-11

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-6

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CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-9

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC(=O)NCCCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-29

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1

DAR-DIA-9e4459de-25

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-21

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-18

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O=C1CCC(N2C(=O)C3C=CC=C(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-15

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O=C1CCC(N2CC3C=CC=C(NCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-14

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O=C1CCC(N2C(=O)C3C=CC=C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-11

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O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-6

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O=C1CCC(N2CC3C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-2

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-30

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-28

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCC(=O)NCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1

DAR-DIA-9e4459de-27

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-24

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O=C1CCC(N2CC3C=CC=C(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-16

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O=C1CCC(N2C(=O)C3C=CC=C(NCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-13

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O=C1CCC(N2CC3C(NCCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-5

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O=C1CCC(N2CC3C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-3

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-22

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-20

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-19

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-17

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O=C1CCC(N2CC3C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-12

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O=C1CCC(N2C(=O)C3C=CC=C(NCCOCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-9

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O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-8

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O=C1CCC(N2C(=O)C3C=CC=C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-7

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O=C1CCC(N2CC3C(NCCOCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-4

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O=C1CCC(N2CC3C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-1

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1

DAR-DIA-9e4459de-26

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-23

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O=C1CCC(N2C(=O)C3C=CC=C(NCCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-10

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Cc1c(C#N)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-34

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Cc1c(C#N)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-33

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Cn1c(C#N)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-31

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25

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Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-23

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-22

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-17

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-16

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-15

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-13

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-11

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-10

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-9

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-6

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32

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CC1COc2ccc(Cl)cc2C1Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-30

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-7

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-5

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CC1COc2ccc(Cl)cc2C1Cn1c(C(=O)CCl)cnc1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-1

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24

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CN(C(=O)c1ccc(=O)[nH]n1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-21

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-12

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CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-4

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-3

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-2

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Cn1c(C(=O)CCl)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-8

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CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-20

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N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1

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CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-c852c98b-9

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O=C(Nc1cncc2c1COCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-8

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O=C(Nc1cncc2ccc(OC(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-6

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5

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O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4

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O=C(Nc1cncc2ccc(OC(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-2

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O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-7

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O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-10

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5

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O=C(Nc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21

BEN-DND-f2e727cd-1

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CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6

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CN1CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

BEN-DND-f2e727cd-3

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O=C(Nc1cncc2ccccc12)N1CCNc2ccc(Cl)cc21

BEN-DND-f2e727cd-2

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O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1

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

FRA-DIA-a1f3a927-1

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C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-1

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2

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CC(C)(C)OC(=O)NCc1cccc(C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

JAG-UCB-7b680c2b-1

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CCOC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-4

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O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)(F)F

JAG-UCB-706446eb-1

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCCOC1

JAG-UCB-706446eb-7

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O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn[nH]1

JAG-UCB-706446eb-6

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COCCN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCOC1

JAG-UCB-706446eb-5

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CCCNC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-2

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NCc1cccc(C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

JAG-UCB-706446eb-8

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O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-3

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O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-11

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O=C(Nc1c(Br)ncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-9

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-13

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-14

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CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16

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Cc1ncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc12

ADA-UCB-dc2b944c-12

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Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-10

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O

ADA-UCB-dc2b944c-3

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COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17

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O=C(Nc1cncc2ccccc12)[C@]12C[C@H]1COc1ccc(Cl)cc12

ADA-UCB-dc2b944c-4

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O=C(CC1CCOCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

ADA-UCB-dc2b944c-18

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O=C1CN(CC2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

ADA-UCB-dc2b944c-1

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CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-15

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O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-8

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O=C(Nc1cncc2ccccc12)N(CCC12CCC(CC1)O2)c1cccc(Cl)c1

ADA-UCB-dc2b944c-6

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C#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

PAU-WEI-ca14c437-1

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
1.000

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

MAT-POS-b3e365b9-1
1.000

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

MAT-POS-b3e365b9-2
1.000

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O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.810

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.762

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.750

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.750

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.741

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.741

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.741

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Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.741

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.741

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.741

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.728

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.728

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.728

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O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.728

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21

DAR-DIA-6a508060-8
0.723

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-7
0.723

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.723

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

DAR-DIA-6a508060-3
0.723

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.722

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.722

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.722

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.722

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.720

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O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.720

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O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.720

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.716

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.716

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C(F)(F)F)cc21

RAL-THA-05e671eb-6
0.714

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COc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-8
0.714

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.711

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.711

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-9
0.702

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O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.702

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-2
0.702

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
0.702

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-d91e0300-1
0.702

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Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.702

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

RAL-THA-05e671eb-10
0.702

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N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1
0.698

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O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.694

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O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.688

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COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.686

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.686

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.686

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Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-9
0.682

View
O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8
0.682

View
NCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-5
0.678

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O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-7
0.678

View
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7
0.670

View
O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-5
0.670

View
O=C(O)Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-8
0.670

View
C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.667

View
NC(=O)Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-2
0.663

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O=C(Nc1cncc2ccc(OC(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-6
0.663

View
O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-8
0.663

View
O=C(Nc1cnc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-2
0.659

View
O=C(Nc1cncc2ccc(OC(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-2
0.656

View
O=C(Nc1c[n+]([O-])cc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-4
0.655

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O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1
0.655

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O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-eff36d94-1
0.655

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.648

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.647

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.647

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.647

View
O=C(Nc1cnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-3
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21

RAL-THA-05e671eb-17
0.644

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.640

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.640

View
Cc1ncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc12

ADA-UCB-dc2b944c-12
0.640

View
Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-SUS-a69c159d-1
0.640

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

NAU-LAT-b7d8c353-8
0.633

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

MAK-UNK-8be7dca9-6
0.633

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.632

View
O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-11
0.632

View
CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.632

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3
0.628

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.628

View
CC1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-1
0.625

View
C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-2
0.625

View
C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

EDJ-MED-e4b030d8-3
0.625

View
C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-2
0.625

View
C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-3
0.625

View
C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-3
0.625

View
O=C(Nc1cnc(C(F)(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-4
0.625

View
O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.625

View
C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

EDJ-MED-e4b030d8-2
0.625

View
C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-4
0.625

View
Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.625

View
O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-1
0.625

View
C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-1
0.625

View
COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1
0.622

View
O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.621

View
O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-2
0.621

View
Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.621

View
N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.621

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cccc21

RAL-THA-05e671eb-22
0.619

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.619

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Discussion: