Molecule Details

WEI-UNI-64684f14-2 View Submission
COC(=O)c1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C
Molecular Properties
SMILES:
COC(=O)c1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C
MW: 317.13
Fraction sp3: 0.35
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 92.7
cLogP: 2.39
Covalent Warhead: ✗
Covalent Fragment: ✗

isolated alkene

Ester

CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1

MAR-TRE-f6f5f473-84
0.256

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CC(=O)Nc1cccc(N2CCCC2=O)c1C

MAK-UNK-7a704a63-19
0.253

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CC(=O)Nc1cccc(N2CCCC2=O)c1C

MAK-UNK-c8c8f7e2-36
0.253

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O=C(Nc1cccnc1)C1CC=CCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-28
0.250

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Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C

SAD-SAT-29425be4-5
0.234

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.219

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Cc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-4
0.218

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.218

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.217

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.217

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Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.216

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.214

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.214

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COc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-1
0.213

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COc1cc(Cl)cc2c1OC[C@@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-2
0.213

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Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.212

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.209

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C[C@H]1COc2c(OC3CC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-6
0.209

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.208

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CNc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-04c86cea-79
0.208

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Cc1nc2c(C(=O)Nc3cccc4[nH]c(=O)oc34)cccc2o1

WIL-UNI-2a57d06c-9
0.208

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Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.206

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COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.204

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COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-23
0.204

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.202

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Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1

MAR-TRE-9c797165-35
0.202

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Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.202

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C[C@H]1COc2c(OC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-4
0.202

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.200

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

DAR-DIA-0d514e7d-19
0.200

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O=C(Nc1ccccc1O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-19
0.200

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Cc1cc(C(=O)c2ccccc2)c(NC(=O)c2ccco2)s1

MAR-LAB-ff9967db-35
0.200

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COc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-35
0.200

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Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C

MAR-LAB-ff9967db-26
0.200

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COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-11
0.200

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COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-11
0.200

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.198

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.198

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COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-14
0.196

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COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C

UNK-UNK-2ede4078-47
0.196

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COC(=O)c1cc(NC(=O)NC(CO)c2cccc(F)c2)ccc1Cl

WIL-UNI-1faa9b10-31
0.196

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O

NAU-LAT-b0463c38-2
0.196

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O=C(Nc1ccccc1N1CCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-2
0.196

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C[C@H]1COc2c(OC(F)(F)F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-18
0.195

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O=C(Nc1ccccc1Br)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-21
0.194

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Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1

JAG-UCB-ef2c0e8e-9
0.193

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Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1C

MAR-TRE-74c6519b-15
0.193

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O=C(Nc1cncc2n[nH]cc12)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-44
0.192

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COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-b78139fa-3
0.191

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COc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-b78139fa-2
0.191

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C[C@H]1CNc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ROB-UNI-7b37d95b-1
0.190

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COC(=O)c1cccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc12

ALE-ALC-159be365-1
0.190

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.189

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COC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

TET-ENA-1a76f195-1
0.189

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.189

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-4
0.189

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

MAT-POS-8a69d52e-5
0.189

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

ADA-UCB-dc2b944c-14
0.189

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

MAT-POS-8a69d52e-6
0.189

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

BRU-THA-01b12488-1
0.189

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

ADA-UCB-dc2b944c-13
0.189

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

MAT-POS-8a69d52e-7
0.189

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

EDJ-MED-e4b030d8-11
0.189

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CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1

BAR-COM-4e090d3a-18
0.188

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C[C@H]1COc2c(cc(Cl)cc2N2CCN(C)CC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-22
0.188

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COC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-26
0.188

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COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-14
0.188

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O=C(Nc1cncc2ccccc12)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-11
0.187

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.187

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O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl

ALP-POS-869ac754-2
0.186

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Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.186

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.186

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.186

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COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-17
0.186

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CN1CCC(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1

MAT-POS-e9e99895-13
0.186

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-5
0.186

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.186

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Cc1cccnc1NC(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-9
0.186

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Cc1nc(-c2ccccc2)c(NC(=O)C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)s1

JAR-IMP-ed466bb3-10
0.185

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)cc1

MAR-TRE-2fd8122f-48
0.184

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-1
0.184

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.184

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.184

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C[C@H]1COc2c(cc(Cl)cc2N2CCCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-23
0.184

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C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1

LON-WEI-d1c9908a-13
0.184

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6
0.184

View
O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
0.184

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O=C(Nc1ccccc1OC1CS(=O)(=O)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-7
0.184

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NC[C@H]1CC[C@@H](C(=O)Nc2cccnc2-n2cccn2)O1

MAR-TRE-67513f76-37
0.184

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.183

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.183

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COc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-30
0.183

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

ALF-EVA-5b152d2f-6
0.183

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.183

View
COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.183

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COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-16
0.183

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.183

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.183

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-4d77710c-63
0.183

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COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.183

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Discussion:

Contributor: Weixiao Song, University College London - Thu, 23 Jul 2020 14:56:50 +0000