Molecule Details

JOH-PRI-13d3b0af-1 View Submission
CNC(=O)CCc1nn(C)c(-c2ccc(C(=O)NNC(=O)CCl)s2)c1Cl
Molecular Properties
SMILES:
CNC(=O)CCc1nn(C)c(-c2ccc(C(=O)NNC(=O)CCl)s2)c1Cl
MW: 418.306
Fraction sp3: 0.33
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 105.12
cLogP: 1.4804
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Filter20_hydrazine

acyl hydrazine

Hetero_hetero

hydrazine

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26

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CNC(=O)CCc1nn(C)c2c1CCN1CC(C(=O)NNC(=O)CCl)SC21

JOH-PRI-13a2d501-1
0.353

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26
0.270

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NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1

SEL-UNI-cd366922-3
0.245

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.216

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.204

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.202

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O=C(NCCc1nc(O)sc1CCl)c1cc(O)ccc1O

MAR-TRE-aca67d11-99
0.202

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CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.200

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Cn1cc(-c2nn(C)cc2NC(=O)c2ccn3nccc3n2)cn1

WIL-UNI-2a57d06c-22
0.200

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.200

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CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-18
0.198

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Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

MAR-TRE-9c797165-2
0.198

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Cc1cc(NC(=O)Cn2cncc2C)cc(C)c1Cl

JAG-UCB-a3ef7265-22
0.198

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CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80
0.196

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Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-c8e7a002-4
0.194

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.194

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.194

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.194

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.194

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.194

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.194

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CNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-5
0.194

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Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.193

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.193

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.192

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1

MAR-TRE-c8530538-29
0.191

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CNC(=O)CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

EDJ-MED-fb79a796-2
0.190

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Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1

MAR-TRE-6a44bbf2-55
0.189

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

MAR-TRE-3e4e6814-88
0.189

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.189

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.188

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Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1

MAT-POS-ea426761-86
0.188

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CCCn1nc(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O

UNK-UNK-2ede4078-62
0.188

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Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C)c2c(C)nn(C)c21

JAG-UCB-3b0e85f1-1
0.188

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.188

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3c[nH]cn3)s2)CC1

NIM-UNI-05f93fcc-17
0.187

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.187

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.186

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.186

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.186

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.186

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.186

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Cn1cnnc1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-60df06f3-1
0.186

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Cc1ncc(C2(N3CC4CC3CN4C(=O)CCl)CCCCC2)s1

MAK-UNK-10799360-1
0.185

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.185

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.184

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Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1

JUL-TUD-06b2044f-94
0.184

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O=C(Nc1cc(Cl)nc2ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-13
0.184

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.184

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.184

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.184

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NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2

AVI-UNI-a66764d4-3
0.183

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.183

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Cc1nn(C)c2c1C(C(=O)NC(=O)c1cncnc1)CNC2

MAR-TRE-e82e6c98-17
0.183

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.183

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.183

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.183

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.183

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CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.183

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CNC(=O)CCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-c3a90b22-6
0.183

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CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.183

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.183

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Cc1[nH]c2ccccc2c1C(=O)NNc1nc2cccnc2s1

WIL-UNI-d4749f31-21
0.183

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Cc1ccc2nc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c(F)n2c1

MAR-TRE-c8530538-67
0.183

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CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-17
0.183

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CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-18
0.183

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.182

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Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.182

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.182

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CNC(=O)CN1CC(F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-06d7cc04-1
0.182

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.182

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.182

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CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C

SIM-DEM-4fb93ec7-1
0.182

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-7
0.181

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CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-8
0.181

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CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-9
0.181

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CCOc1cnc(-c2cnc(Cl)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-20
0.181

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-015fb6b4-3
0.181

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O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-1
0.181

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CC(=O)c1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1C

MAT-POS-b5746674-117
0.181

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CNC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-12
0.181

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.181

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CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2nncn2C2CC2)C1

EDJ-MED-fb79a796-1
0.180

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CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-12
0.180

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O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-145
0.180

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.180

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.180

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O=C(Nc1nncn1C1CC1F)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-2
0.179

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O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-1
0.179

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.179

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.179

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.179

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CC1=C(C(=O)Nc2cccnc2)C(c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1

KEI-TRE-d5e2018a-3
0.179

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CNC(=O)CN1CC2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-38eb6498-6
0.179

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.179

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Cc1ccn2c(F)c(C(=O)NCCc3nc(C)cc(=O)[nH]3)nc2c1

MAR-TRE-c8530538-87
0.179

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Cc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-83
0.179

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COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81
0.179

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.178

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.178

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Discussion:

Contributor: John Deadman, private - Fri, 03 Apr 2020 04:41:05 +0000