Molecule Details

ALP-POS-e0fe77e5-8 View Submission
O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12
MW: 379.11
Fraction sp3: 0.29
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 55.32
cLogP: 4.13
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1N(c2cncc3ccncc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-5
0.744

View
O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.736

View
O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.736

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.736

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.736

View
O=C1N(c2cnccc2C2CC2)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-9
0.638

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-14
0.629

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O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.621

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.621

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.621

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-11
0.571

View
O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12

VLA-UNK-c65c1026-1
0.535

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O=C1N(c2cncc3ccccc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-4
0.529

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

VLA-UCB-05e51b3f-6
0.477

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

VLA-UCB-50c39ae8-3
0.477

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O=C1N(c2cncc3ccccc23)CC[C@]12COc1ccc(Cl)cc12

JAG-UCB-f37eaa14-3
0.476

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O=C1N(c2cncc3ccc(F)cc23)CCC12COc1ccc(Cl)cc12

MAT-POS-8293a91a-8
0.467

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O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-12
0.463

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O=C1N(c2cnccc2C2CC2)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-6
0.462

View
O=C1N(c2cncc3ccccc23)NCC12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-3
0.458

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-13
0.450

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O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

BEN-BAS-c2bc0d80-6
0.449

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O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-94643566-1
0.449

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

VLA-UCB-50c39ae8-2
0.449

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

VLA-UCB-05e51b3f-5
0.449

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O=C1N(c2nncn2C2CC2)CC[C@@]12CCOc1ccc(Cl)cc12

EDG-MED-fe7487f8-12
0.433

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

EDJ-MED-159244ea-3
0.430

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O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

MAT-POS-983b399a-3
0.430

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O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-9
0.426

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O=C1N(c2cncc3ccccc23)CCCC12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-6
0.418

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.409

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.409

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COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.409

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccncc12

ALP-POS-e0fe77e5-2
0.404

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N#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-5
0.402

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N#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-11
0.402

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O=C1c2ccc(Cl)cc2[C@@]2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-4
0.402

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O=C1c2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-10
0.402

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O=C1N(c2cncc3cc(CN4CCNCC4)ccc23)CC[C@]12COc1ccc(Cl)cc12

ERI-UCB-b3e6b0c2-18
0.400

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-10
0.400

View
O=C1C(c2cncc3ccccc23)=CCCC12CCOc1ccc(Cl)cc12

NIR-THE-1e03c142-1
0.396

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COCCOc1ccc2c(N3CC[C@]4(COc5ccc(Cl)cc54)C3=O)cncc2c1

ERI-UCB-b3e6b0c2-19
0.392

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-7587a9ee-2
0.391

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C#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-6
0.390

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C#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-12
0.390

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O=C1N(c2cncc3ccccc23)N=CC12CCOc1ccc(Cl)cc12

BRU-THA-73c97d88-1
0.387

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O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-8
0.384

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O=C1N(c2cncc3ccccc23)CCC12CCNc1ccc(Cl)cc12

DAR-DIA-6be260fc-5
0.384

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-15
0.384

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CNC(=O)CN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-11
0.383

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CNC(=O)CN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-2
0.383

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Clc1ccc2c(c1)[C@]1(CCO2)CCN(c2cncc3ccccc23)C1

EDJ-MED-159244ea-2
0.382

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Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3ccccc23)C1

MAT-POS-983b399a-2
0.382

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1
0.378

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O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-cf7facf1-1
0.378

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O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-11
0.378

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-133e7cd9-1
0.378

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CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-7
0.377

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CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-e1dab717-13
0.377

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-133e7cd9-2
0.376

View
O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.375

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.375

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O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.375

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O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-94fddcec-4
0.375

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

ALP-POS-41e2080f-1
0.375

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-d4864bdc-3
0.375

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O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-6
0.372

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CNC(=O)C1(N2C[C@]3(CCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-3
0.368

View
CNC(=O)C1(N2CC3(CCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-14
0.368

View
CNC(=O)C1(N2CC3(CCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-12
0.368

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

VLA-UNK-ba665ac8-1
0.362

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1

VLA-UCB-34f3ed0c-15
0.360

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O=C1N(c2cncc3ccccc23)CC[C@]12COc1cc(F)c(Cl)cc12

JAG-UCB-f37eaa14-1
0.360

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O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.360

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O=C1N(c2cncc3ccccc23)CCC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-2
0.357

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O=C1N(c2cncc3ccccc23)CCCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-5
0.357

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O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)N1CCC1)Cc1ccc(Cl)cc12

ALP-POS-ecbed2ba-20
0.356

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1ccc(Cl)cc12

VLA-UNK-ba665ac8-2
0.356

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O=C1N(c2cncc3ccccc23)CCC12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-1
0.354

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O=C1N(c2cncc3ccccc23)CC[C@]12CNc1ccc(Cl)cc12

JAG-UCB-f37eaa14-2
0.354

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O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12

VLA-UNK-3bd6fc51-1
0.353

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O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21

JAG-UCB-f37eaa14-5
0.352

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Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-7
0.352

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Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-3
0.352

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O=C1Nc2ccc(Cl)cc2C12CCN(c1cncc3ccccc13)C2=O

MAT-POS-a9372f04-1
0.351

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Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3cccc(Cl)c23)C1

EDJ-MED-e78d5f1a-1
0.351

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O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-13
0.350

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O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-2
0.350

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O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-4
0.350

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCN1CCNCC1

VLA-UNK-f702bf1c-7
0.349

View
CN(c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1)S(C)(=O)=O

EDJ-MED-94fddcec-6
0.347

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O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-1
0.347

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O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-7
0.347

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1

VLA-UNK-f702bf1c-2
0.346

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UNK-f702bf1c-6
0.346

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UCB-34f3ed0c-14
0.346

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-12
0.345

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cn[nH]c1C1CC1

VLA-UCB-53bdeed6-5
0.345

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Cc1cccc2cncc(N3CCC4(CCOc5ccc(Cl)cc54)C3)c12

EDJ-MED-a6bab6fb-1
0.345

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

EDG-MED-971238d3-7
0.345

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Discussion:

Contributor: Alpha Lee, PostEra - Fri, 08 Jan 2021 20:55:41 +0000