Molecule Details

KIM-UNI-60f168f5-11 View Submission
NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O
Molecular Properties
SMILES:
NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O
MW: 317.349
Fraction sp3: 0.47
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 108.63
cLogP: -0.238599999999999
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.532

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.439

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.393

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.376

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CC(=O)Nc1cncc2c1CCNC2

KIM-UNI-60f168f5-1
0.313

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.272

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O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.269

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O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.259

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O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1

MAR-TRE-4f781e27-63
0.235

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.233

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.230

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O=C(CN1CCNCC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-44
0.229

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2

KIM-UNI-60f168f5-9
0.224

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.224

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O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Nc1cncc2c1CCN2

JUL-TUD-06b2044f-67
0.220

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

VLA-UNK-f702bf1c-7
0.217

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O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl

DAR-DIA-0f7b7cd9-10
0.217

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.217

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O=C1Cc2ccncc2N1c1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-31
0.215

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O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.213

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O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.212

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C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.209

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O=C1CN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-1
0.209

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Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1

DAR-DIA-5a24bef0-8
0.208

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.207

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.206

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2

KIM-UNI-60f168f5-7
0.206

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Cc1ccncc1NC(=O)Cc1cccc2c1CNCC2

ADA-UCB-6c2cb422-4
0.206

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Oc1cccc(CC2NCC(C(O)CF)c3ccc4c(c32)CCNC4)c1

VIT-UNK-6e6e7b8a-3
0.205

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O=C1C[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-3
0.205

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O=C1C[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-4
0.205

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4c3CCCC4)C2=O)C1

EDJ-MED-705e09b8-1
0.205

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4c3CCCC4)C2=O)C1

MIK-UNK-1619f2e2-1
0.205

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4c3CCCC4)C2=O)C1

MIK-UNK-122557fa-1
0.205

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.204

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O=C(Cc1cccc(Cl)c1)N1CCc2ccncc21

SAM-UNK-2684b532-14
0.204

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Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1

ALP-POS-cd485364-2
0.204

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

MAR-TRE-e82e6c98-96
0.204

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Cc1ccncc1CC(=O)Nc1cccc2c1CNCC2

ADA-UCB-6c2cb422-3
0.204

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Nc1cncc2c1CCCN2C(=O)[C@@H]1COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-13
0.204

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-3
0.203

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O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.202

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.200

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O=C1CN(C(=O)N2CCNCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-18
0.200

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O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.200

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CN1C(=O)Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-4f781e27-97
0.200

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.200

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.200

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

VLA-UCB-34f3ed0c-15
0.198

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1

MAR-TRE-a9136c7b-31
0.198

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

MAR-TRE-c317dd82-69
0.198

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Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.198

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

JAG-UCB-f37eaa14-5
0.197

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-2
0.197

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-1
0.197

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.196

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O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.196

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-4
0.195

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NC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-a639d434-2
0.195

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NC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-8c78ee15-4
0.195

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Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.195

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CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21

JUL-TUD-06b2044f-12
0.195

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CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-15
0.194

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.194

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-1
0.194

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CN1C[C@@H](C(=O)Nc2cncc3ccc(CN4CCNCC4)cc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-4
0.194

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CN1C[C@@H](C(=O)Nc2cncc3cc(CN4CCNCC4)ccc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-13
0.194

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O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCn1ccnc1)c1ccc(Cl)cc12

JAG-UCB-f37eaa14-8
0.194

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-4
0.194

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-4
0.193

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O=C(NS(=O)(=O)c1cnc2n1CCNC2)c1cncnc1

MAR-TRE-e82e6c98-98
0.192

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O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.192

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.192

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O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

MAR-TRE-9c797165-71
0.192

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O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.192

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.192

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.192

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.192

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.192

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CO[C@@]1(C(=O)Nc2cncc3c2CCN3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-29
0.192

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-5
0.191

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O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1

JUL-TUD-06b2044f-128
0.190

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.190

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2

MAR-TRE-c8530538-100
0.189

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.189

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NC(=O)CCCC(Cl)C(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-cff011c0-2
0.189

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.189

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

MAR-TRE-2fd8122f-54
0.189

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.189

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.188

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.188

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.188

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.188

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.188

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O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1

LON-WEI-b2874fec-1
0.188

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

MAR-TRE-e82e6c98-47
0.188

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.188

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.188

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

TAM-UNI-c140e31a-12
0.188

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NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1

RAI-NOV-2f6a9876-5
0.188

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Discussion:

Contributor: Kim Tai Tran, University of Copenhagen - Sun, 22 Mar 2020 15:19:38 +0000