Molecule Details

KUS-THE-322b9b63-8 View Submission
Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1
Molecular Properties
SMILES:
Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1
MW: 386.504
Fraction sp3: 0.68
HBA: 8
HBD: 2
Rotatable Bonds: 6
TPSA: 92.9
cLogP: 1.8283
Covalent Warhead: ✗
Covalent Fragment: ✔️

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

AAR-POS-d2a4d1df-4

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1

KUS-THE-322b9b63-7
0.312

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CC1CCCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1

KUS-THE-322b9b63-25
0.303

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CC(=O)N1CCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2c(C)cccc2C)CC1

KUS-THE-322b9b63-15
0.293

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Cc1nc(CCn2c(C3CCC(=O)N3)nnc2N2CCOC(C)(C)C2)n[nH]1

KUS-THE-322b9b63-5
0.293

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NC(=O)C1CCN(c2nnc(C3CCC(=O)N3)n2CCc2cc(F)cc(F)c2)CC1

KUS-THE-322b9b63-16
0.292

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O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1

KUS-THE-322b9b63-2
0.289

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O=C1CCC(c2nnc(N3CCC(CO)CC3)n2CCSc2ccccc2)N1

KUS-THE-322b9b63-23
0.277

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O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1

KUS-THE-322b9b63-11
0.274

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CC(C)(Cn1c(C2CCC(=O)N2)nnc1N1CCCC(C(N)=O)C1)c1ccccc1F

KUS-THE-322b9b63-14
0.264

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Cc1nnc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)s1

KUS-THE-322b9b63-22
0.257

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCc2ccsc2)CCN1

KUS-THE-322b9b63-17
0.256

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.255

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CCSc1cc(Cn2c(C3CCC(=O)N3)nnc2N2CCC(C(N)=O)CC2)ccn1

KUS-THE-322b9b63-12
0.254

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Cc1nc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)sc1C

KUS-THE-322b9b63-21
0.252

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.229

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COCCN1CCOC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-be9ff7d2-33
0.220

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C[C@H]1COc2c(Nc3cnn(C)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-10
0.218

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NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1

TIM-UNK-bcd886f8-1
0.207

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.204

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CC(C)N1CCC(O)(Cn2c(-c3ccc[nH]3)nnc2N(C)Cc2cnn(C)c2)CC1

KUS-THE-322b9b63-13
0.203

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Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.202

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Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79
0.202

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.202

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CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1

MAR-TRE-66ac689e-60
0.200

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.198

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.198

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.197

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CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.197

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O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-66
0.196

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.196

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CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

ALF-EVA-650655fc-4
0.196

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Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1

KUS-THE-322b9b63-3
0.195

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.194

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.194

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CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21

MAR-TRE-67513f76-78
0.193

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COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.193

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O=C(Nc1cnn(C2COC2)c1)N1CCCCNC(=O)C(F)(F)C1

RIC-ARG-a8e88843-8
0.193

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.193

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CNC(=O)CN1Cc2c(F)cc(F)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-3
0.193

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CCn1c(C2CCCN(Cc3cnn4c(C)cc(C)nc34)C2)nn(C)c1=O

MAT-POS-ea426761-33
0.192

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1nccn1C

MAR-TRE-be9ff7d2-100
0.192

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-be9ff7d2-24
0.192

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COc1cc(OC)cc(N2CCC(CNC(=O)c3cncnc3)C2)c1

MAR-TRE-be9ff7d2-95
0.191

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Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.191

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CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cnc21

MAR-TRE-4b834d9a-90
0.190

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.190

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CN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-62
0.190

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COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1

NJA-MAN-b8640440-23
0.190

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.189

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COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.189

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Cc1ccc(-c2cn[nH]c2C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)cc1

MAT-POS-ea426761-34
0.189

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.189

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-3
0.188

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C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.188

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.188

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.188

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.188

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.188

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COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.187

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O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1

MAR-TRE-8190bb11-9
0.186

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

MAR-TRE-2fd8122f-30
0.186

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O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1

ALP-POS-95f71980-34
0.186

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.186

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CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-33
0.186

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Cc1cc(NC2CCCCC2NC(=O)C2CCC(=O)NC2)n2ncnc2n1

KUS-THE-322b9b63-19
0.185

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O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-4
0.185

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Cn1cc(N2CCC(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1

MAT-POS-5f1400cf-1
0.185

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Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1

KAD-UNI-cb0f2bbc-20
0.185

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Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1

KAD-UNI-b13decd3-1
0.185

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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
0.185

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COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.185

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CN1CC(C(=O)Nc2cnn(C)c2C2CC2)Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-11
0.185

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.185

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O=C(NCc1nnc(CC2CCCCNC2=O)[nH]1)c1cncnc1

MAR-TRE-4f781e27-8
0.185

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.185

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CC1CN(C(=O)CN2CCCC3(CCc4cnc(-c5ccccc5)nc43)C2)CC(C)O1

MAR-TRE-dab8f6ea-46
0.185

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O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.184

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.183

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COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1

MAR-TRE-7f7bb9f0-75
0.183

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O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1

MAR-TRE-e82e6c98-21
0.183

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.183

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CC(C)n1ncc2cc(NC(=O)[C@H]3CCS(=O)(=O)C3)cnc21

MAR-TRE-3e4e6814-89
0.183

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.183

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.183

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O=C1CCC(N2Cc3cc(CNC(=O)c4cncnc4)ccc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-14
0.183

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CCN(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-2
0.183

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O=C(NC1CCCCC1)N1CCCCC1c1nnc(-c2cnccn2)[nH]1

MAT-POS-ea426761-47
0.182

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CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1

MAT-POS-ea426761-48
0.182

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Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.182

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.182

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.182

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Cn1cc(C2=NOC(C(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1

ALP-UNI-dbbfd3db-13
0.181

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C=CC(=O)N(C1CC2(CCCC2)CN1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-44
0.181

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CC(=O)N(Cc1cn(CC(=O)Nc2cccnc2)nn1)C1CCS(=O)(=O)C1

NIM-UNI-02269248-2
0.181

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CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32
0.181

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.181

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CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77
0.181

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Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1

AAR-POS-0daf6b7e-23
0.181

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CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-1
0.181

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Cc1ccncc1NC(=O)Cc1cc(F)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-2
0.180

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Discussion:

Contributor: Kusuri Murakumo, The University of Tokyo / SHaLX Inc. - Fri, 03 Apr 2020 07:55:43 +0000