Molecule Details

TAM-UNI-c140e31a-1 View Submission
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2
MW: 360.439
Fraction sp3: 0.29
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 105.39
cLogP: 1.1159
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.803

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NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.709

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)NCc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-9
0.577

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.575

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.568

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.551

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.458

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.436

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NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-8
0.431

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CC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cccnc1)CC2

MAR-TRE-7f7bb9f0-76
0.423

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.419

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.419

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.414

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-e960e883-2
0.411

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.406

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.404

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-e960e883-1
0.402

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.400

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.400

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O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccnc1

MAR-TRE-3e4e6814-80
0.400

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O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.398

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.392

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1

CHR-SOS-70e4c98a-11
0.387

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C[C@H](c1cccnc1)N1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-d0525fbf-64
0.387

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.385

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.384

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CC(C)n1c(=O)n(CC(=O)Nc2cccnc2)c2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-d0525fbf-45
0.383

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O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-63
0.380

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.378

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.378

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-70e4c98a-12
0.376

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NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CC2

TAM-UNI-c140e31a-5
0.375

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.374

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NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.370

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O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.370

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O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1cccnc1

MAR-TRE-b77b7921-81
0.367

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CC(C)(C)C(CN1CCc2ccccc2C1)NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-2
0.366

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O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.364

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O=C(CNS(=O)(=O)c1ccc2c(c1)COC2)Nc1cccnc1

MAR-TRE-2fd8122f-17
0.364

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O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAR-TRE-4b834d9a-63
0.364

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.361

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.361

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.361

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.361

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Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1

MAR-TRE-f6f5f473-46
0.361

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.360

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CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3cccnc3)c2)CC1

MAK-UNK-009ebe36-2
0.357

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Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.357

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.356

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.355

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.354

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.354

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CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1

BEN-DND-362d364a-10
0.353

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O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.353

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CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.351

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.351

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.351

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O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2
0.351

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O=C1CCC(N2Cc3cc(CC(=O)Nc4cccnc4)ccc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-3
0.349

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.348

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Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1

KEI-TRE-d5e2018a-45
0.347

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O=C(CN1C(=O)CSc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-43
0.347

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CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

MAR-TRE-b77b7921-52
0.347

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br

KEI-TRE-d5e2018a-78
0.346

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.345

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.344

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.344

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.343

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O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1

MAR-TRE-2fd8122f-22
0.343

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-7f7bb9f0-84
0.343

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

KEI-TRE-d5e2018a-6
0.343

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-2fd8122f-9
0.343

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O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1cccnc1

MAR-TRE-2fd8122f-83
0.343

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.341

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.341

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NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.340

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.340

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.340

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.340

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.340

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.340

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C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-83
0.339

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.337

View
O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.337

View
O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.337

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.337

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Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)n1

KEI-TRE-d5e2018a-26
0.337

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C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-2
0.337

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.337

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-90d0606b-6
0.337

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.333

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.333

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.333

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.333

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NS(=O)(=O)c1ccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)cc1

CHR-SOS-7098f804-19
0.333

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CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.333

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.333

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.333

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.333

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CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1

CHR-SOS-70e4c98a-5
0.333

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Discussion:

Contributor: Tamas Szommer, University of Oxford, TDI - Mon, 30 Mar 2020 11:21:09 +0000