Molecule Details

DAV-CRI-e1c2b579-3 View Submission
CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O
Molecular Properties
SMILES:
CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O
MW: 350.847
Fraction sp3: 0.86
HBA: 6
HBD: 4
Rotatable Bonds: 8
TPSA: 119.13
cLogP: -1.3617
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

Filter1_2_halo_ether

Filter84_nitrogen_mustard

Long aliphatic chain

Alkyl Halide

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

AAR-POS-0daf6b7e-21

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CC(N)=O

DAV-CRI-e1c2b579-4
0.836

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CN

DAV-CRI-e1c2b579-5
0.836

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(N)=O

DAV-CRI-e1c2b579-2
0.800

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-1
0.787

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CCC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(C)=O

DAV-CRI-e1c2b579-6
0.618

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(O)CO

DAV-CRI-e1c2b579-7
0.609

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.219

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CC(NC(=O)NC(=O)CCl)C1CC2CCC1C2

MAK-UNK-f983951f-18
0.217

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.215

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

THO-SYG-f9b2970d-1
0.212

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.211

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.204

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

VIK-SYN-bf9c9ac8-2
0.203

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CC(O)N1CCN(C2=C(C#N)C(F)=C(Cl)CC2C(O)S(N)(=O)=O)CC1C

JON-UIO-f971c856-5
0.202

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CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-3
0.200

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.200

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

VIK-SYN-9a3d118a-1
0.200

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.198

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CCC(=O)NC(N)c1ccc2c(c1)N(C)CCC2

MAK-UNK-53da93bf-3
0.196

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.195

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NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1O

DAV-CRI-de95a6f4-2
0.194

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NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1

DAV-CRI-de95a6f4-1
0.194

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CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.192

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CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O

KEI-TRE-fa9ada3e-14
0.191

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.191

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.191

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COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.189

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CC=NC12

DAV-CRI-eab5efcb-6
0.187

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.186

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.185

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C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl)C(C)(C)C

STE-KUL-d79e3d6a-3
0.185

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O=C(CCl)N1CCN(C(O)C(O)CN2CCC(O)CC2)CC1

MAK-UNK-e4a48a85-12
0.184

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.184

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CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.183

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CCC(C)NC(=O)COc1c(C)cccc1C

ALE-UNK-fca05062-5
0.183

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

MAK-UNK-af83ef51-2
0.182

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N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-6
0.182

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.182

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.182

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N=C(N)N1C(C(=O)NC(CCS)C(=O)C(N)=O)CC2CC21

BEL-FAC-240e5663-1
0.182

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CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-7
0.181

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.181

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NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-76
0.181

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.181

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.179

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CC(NC(=O)CCl)c1cc(Cl)cc2c1CC=CC2

DAV-CRI-eab5efcb-1
0.178

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CSCC12

DAV-CRI-eab5efcb-8
0.178

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Cn1cccc1C(CC(N)=O)NC(=O)Cn1nnc2c1CCNC2

ALP-POS-c0ee8219-15
0.178

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CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=C(C#N)C#N)CN1CCCC1=O

JAN-GHE-86445305-3
0.177

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CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.176

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.176

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

MAK-UNK-c8c8f7e2-23
0.176

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.175

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.175

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CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.175

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C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C1OC1C(=O)OCC)C(C)(C)C

STE-KUL-d79e3d6a-1
0.175

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.174

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CNCC12

DAV-CRI-eab5efcb-5
0.174

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CC(NC(=O)CCl)C1=CC(Cl)=CC2N=CCC12

DAV-CRI-eab5efcb-7
0.174

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C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)/C=C/C(=O)OC)C(C)(C)C

STE-KUL-d79e3d6a-2
0.174

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.173

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.173

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.173

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCNC12

DAV-CRI-eab5efcb-3
0.172

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CC(NC(=O)CCl)C1=CC(Cl)=CC2NCCC12

DAV-CRI-eab5efcb-4
0.172

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.172

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1

DAV-CRI-14a23e73-2
0.172

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.172

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.171

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.171

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.170

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CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C

AAR-POS-90191df4-1
0.170

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.170

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.170

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COc1ccc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2c1

ALP-POS-c0ee8219-11
0.170

View
NC(=O)CC(NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCOCC1

ALP-POS-2da19ca7-8
0.169

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

MAK-UNK-750cfbcc-2
0.169

View
CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.169

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.169

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.169

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.169

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COC(CCNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-60
0.169

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CCOC(CNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-66
0.169

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.169

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.168

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-c317dd82-85
0.168

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CC(C)n1cc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nn1

JAG-UCB-c61058a9-14
0.168

View
CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.168

View
COc1cc2nnn(CC(=O)NC(CC(N)=O)c3cccn3C)c2cc1OC

ALP-POS-182116e9-3
0.168

View
Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-6
0.168

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CCCCn1nnnc1CNC1CCc2nc(C(C)C)nn2C1

RED-RED-10c9212c-44
0.168

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C=C(CC)COC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C

VOL-CHA-d666e5ae-1
0.167

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.167

View
CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccc(=O)n(-c2cnn(C)c2)c1

UNK-CYC-68f84b31-63
0.167

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.167

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.167

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.167

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-5
0.167

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C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1

LON-WEI-1908424e-5
0.167

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.167

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 11:51:20 +0000