Molecule Details

VIT-UNK-525497ca-3 View Submission
CC(C)(O)C1CC(F)C(Nc2cc(O)cc(O)c2)OC1CC1CCNC1
Molecular Properties
SMILES:
CC(C)(O)C1CC(F)C(Nc2cc(O)cc(O)c2)OC1CC1CCNC1
MW: 368.449
Fraction sp3: 0.68
HBA: 6
HBD: 5
Rotatable Bonds: 5
TPSA: 93.98
cLogP: 2.3495
Covalent Warhead: ✗
Covalent Fragment: ✔️

COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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Oc1cc(O)cc(NC2OC(CC3CCNC3)C(C(O)CCl)CC2F)c1

VIT-UNK-525497ca-2
0.610

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CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-b910b07f-1
0.405

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Oc1cc(O)cc(NC2OCC(C(O)CCl)CC2F)c1

VIT-UNK-525497ca-4
0.322

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O=C1NC(=O)C(CCCC(O)C2COC(Nc3cc(O)cc(O)c3)C(F)C2)N1

VIT-UNK-525497ca-5
0.288

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CF)CN2)c1

VIT-UNK-6e6e7b8a-1
0.280

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NC(=O)/C=C/CCC(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-525497ca-6
0.275

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CCl)CN2)c1

VIT-UNK-525497ca-1
0.265

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Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.242

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CC(C)(O)C1COC(/C=C/c2cc(O)cc(O)c2)C(F)C1

VIT-UNK-026187e6-5
0.239

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CC(C)(O)c1cnc(Nc2cc(O)cc(O)c2)cn1

VIT-UNK-026187e6-6
0.235

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O=C1NC(=O)C(CCCC(O)C2CNC(Cc3cc(O)cc(O)c3)CC2CC2CCNC2)N1

VIT-UNK-525497ca-8
0.235

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.233

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NC(=O)/C=C/CCC(O)C1CNC(Cc2cc(O)cc(O)c2)CC1CC1CCNC1

VIT-UNK-525497ca-7
0.231

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.214

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.210

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O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-59
0.204

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.200

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COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O

MAR-TRE-74c6519b-85
0.200

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O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45
0.198

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.196

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.196

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C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77
0.193

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.190

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.189

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COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75
0.188

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.188

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COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-2
0.187

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.183

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CC(C)OCc1cc(C(=O)N2CCC(C3CCNC3)CC2)ccc1F

LON-WEI-b2874fec-8
0.182

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COc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-9
0.182

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.182

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COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1

MAT-POS-96f51285-3
0.182

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(C3CNC3)cc12

ALF-EVA-0b412456-8
0.181

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.180

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CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-2
0.179

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.177

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O=C1CCN(CC2C=C3CCCC(CC(=O)NC4CCCNC4)C3C2)CC1

CON-WAB-e9a28e0b-1
0.176

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.176

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.175

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.175

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CC(C)(C)c1ccc(NC(=O)CN(C(=O)c2ccco2)c2cc(F)cc(OC3CC(=O)N3)c2)cc1

ROB-UNI-83ecb295-1
0.175

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.174

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CC(C)(O)C1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-11
0.174

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O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

KAD-UNI-877d7bed-14
0.174

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn([C@@H]3CCOC4(CCNCC4)C3)nn2)c1

CHO-MSK-6e55470f-15
0.174

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Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.173

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O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-74
0.173

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Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F

LON-WEI-b2874fec-11
0.173

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1

MAT-POS-86c60949-2
0.172

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CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

BEN-DND-d1eb1f41-10
0.172

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1

MAR-TRE-74c6519b-95
0.171

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.171

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-8
0.171

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21

DAR-DIA-0587064e-10
0.171

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21

MAT-POS-5369c344-2
0.171

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Clc1cccc([C@@H]2CCCNC2)c1

JOH-IMS-1436231f-4
0.170

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O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1

KAD-UNI-877d7bed-15
0.170

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC12CCCC1CS(=O)(=O)N2)c1cccc(C(F)(F)F)c1

ARI-TAT-26e9d03d-1
0.170

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CC1CCNCC1NC(O)C(CCNS(C)(O)O)C1CCCCC1

AND-WAB-9085730e-2
0.170

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COc1ccc(CC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1

MAR-TRE-fffca54f-20
0.169

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-97ec4bd1-4
0.169

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CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.169

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CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1

MAR-TRE-fffca54f-63
0.169

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C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-5
0.168

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O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-cf04cb02-1
0.168

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COc1cc2c(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-7
0.168

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CNc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-6
0.168

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CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.167

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C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

SIM-TAK-0ea87db9-1
0.167

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CCCOc1c(Cl)cc(C(=O)N2CCC(C3CCNC3)CC2)cc1OCC

LON-WEI-b2874fec-7
0.167

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OC(NCCC1CNCC(NC(O)C2(C3CCCCC3)CCC(N3CCCOCC3)CC2)C1)C1CCCCC1F

MAR-UNA-b7712903-1
0.167

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.167

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Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(S(=O)(=O)N(C)C)c1C

LON-WEI-b2874fec-5
0.167

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COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.167

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O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-3
0.167

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Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9
0.167

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CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(C)(C)O)cc34)C2)CS(=O)(=O)C1

MAT-POS-666635d5-2
0.165

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CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(C)(C)O)cc34)C2)CS(=O)(=O)C1

MAT-POS-83f73d0a-1
0.165

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O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.165

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.165

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.165

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.165

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CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.165

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CNCC(=O)NCC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-7
0.165

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.165

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O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.164

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12

ALF-EVA-0b412456-1
0.164

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COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6
0.164

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COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.164

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COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.164

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O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCNC2)CCC3)CC1

CON-WAB-e9a28e0b-2
0.164

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.164

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CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.164

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O=C(CCC1CCNCC1)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-58
0.164

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CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.164

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.163

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Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.163

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CC(C)(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1

VIT-UNK-026187e6-1
0.163

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O=C(Nc1cncc2ccc(OC(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-6
0.163

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CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1

UNK-CYC-68f84b31-87
0.162

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Discussion:

Contributor: Vitoria - Wed, 01 Apr 2020 22:47:18 +0000