Molecule Details

JON-UNI-57097b3f-8 View Submission
CC(=O)Nc1ccc(C=C(F)CNCC2=CCC(CC=C(F)CCN)C=C2)cc1
Molecular Properties
SMILES:
CC(=O)Nc1ccc(C=C(F)CNCC2=CCC(CC=C(F)CCN)C=C2)cc1
MW: 401.23
Fraction sp3: 0.35
HBA: 3
HBD: 3
Rotatable Bonds: 10
TPSA: 67.15
cLogP: 4.64
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

MAR-TRE-67513f76-23
0.228

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.220

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.215

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.212

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.212

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.211

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CC1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1

MAR-TRE-3e4e6814-20
0.209

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CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.206

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O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.204

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.202

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.202

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COc1c(SC)cccc1C(=O)N1CCN(C(=O)C/C=C/F)CC1

JON-UNI-bb9dc649-10
0.202

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.200

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CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.200

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CSc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC

JON-UNI-bb9dc649-7
0.198

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.198

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CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.196

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

JON-UNI-bb9dc649-12
0.196

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.196

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.196

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CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.194

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-14
0.194

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.194

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.193

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.193

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.192

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.192

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.192

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COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.192

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.192

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.191

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.191

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-5
0.190

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.190

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.190

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O=C(CF)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-50ec7d1f-1
0.190

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.190

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.189

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CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1

MAN-SYN-45e45961-8
0.189

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CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O

MAR-TRE-67513f76-74
0.188

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.188

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.188

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.188

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CNC(=O)c1ccc(NC(=O)NCCCNc2ccccc2)cc1

AAR-UNI-c25c2f1e-97
0.187

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.187

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.187

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.186

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.186

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.186

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.186

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.186

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O=C(CC1CS(=O)(=O)C=N1)NCc1cccc(F)c1

MAK-UNK-942dcb71-4
0.185

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.185

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.185

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.185

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.184

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.184

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CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-9a76d7b5-2
0.184

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CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O

FAR-UNI-736b943a-11
0.184

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CO[C@@H](C)C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2

MAR-TRE-7f7bb9f0-98
0.183

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CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.183

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.182

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.182

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CNCc1cc(-c2ccccc2F)n(C(C)NC(=O)CCCNC(C)=O)c1

MAK-UNK-0955449e-2
0.182

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.182

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CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1

JON-UNI-4b544d07-7
0.181

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Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.181

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

SAD-SAT-135344c3-5
0.181

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.181

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.181

View
CC(=O)NCCCC(=O)NCC(=O)NCN1CCN(C(=O)CCl)CC1

MAK-UNK-176ca439-1
0.181

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CF)CC2)c1

KEN-MCD-6084b33e-1
0.181

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CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.181

View
O=C(CC1CN(c2ccccc2)C(=O)N1c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

ZAC-MCD-b48cf8fd-1
0.180

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.180

View
CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.180

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.180

View
CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.180

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.180

View
CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-1
0.180

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CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1

MAR-LAB-ff9967db-4
0.179

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CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2

DAV-UNK-d94803a2-2
0.179

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Nc1ccccc1CCC(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-39
0.179

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAR-TRE-6a44bbf2-18
0.178

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

LON-WEI-8f408cad-4
0.178

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.178

View
CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.178

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.178

View
CC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-5c762fbe-1
0.178

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

AAR-POS-d2a4d1df-23
0.178

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-10
0.178

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Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2

JUL-TUD-06b2044f-124
0.178

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.178

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C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1

MAR-TRE-3e4e6814-68
0.178

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.178

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-3
0.178

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.178

View
O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.178

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.178

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.178

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Discussion:

Contributor: Jonas Verhellen, University of Oslo - Tue, 26 May 2020 22:32:23 +0000