Molecule Details

DRA-CSI-47e38074-8 View Submission
COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1
Molecular Properties
SMILES:
COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1
MW: 337.467
Fraction sp3: 0.38
HBA: 2
HBD: 2
Rotatable Bonds: 5
TPSA: 48.35
cLogP: 3.67427
Covalent Warhead: ✗
Covalent Fragment: ✔️

imine

imine

Imine 3

O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25

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

AAR-POS-d2a4d1df-24

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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CCNC(=N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-16
0.619

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.557

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COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.541

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.538

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.500

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N=C(N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-5
0.492

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COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.476

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COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.456

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.449

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.438

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.419

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O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-7
0.402

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O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.390

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1

MAR-TRE-f6f5f473-48
0.388

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.385

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.375

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-54
0.362

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-54
0.362

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-107
0.362

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O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1

RED-RED-10c9212c-26
0.360

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O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.356

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O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.295

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.293

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.287

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O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCC(Cc2ccccc2)CC1

MAT-POS-b5746674-16
0.287

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COc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-04c86cea-56
0.284

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.283

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.282

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.280

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.280

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-4b834d9a-23
0.280

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.279

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.278

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C=CC(=O)N1CCN(CC)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21

DAV-IMP-59dd6621-24
0.270

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.269

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.269

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.268

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.266

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CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-de8eec61-3
0.265

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.264

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.263

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.259

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.258

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O=C(O)c1cc(CC2CCCCC2)ccc1NS(=O)(=O)NCCc1ccccc1

MAK-UNK-194150d3-11
0.258

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COc1ccc(CNC(=O)C(c2ccccc2F)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1

MAR-LAB-ff9967db-10
0.256

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.256

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.256

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

MAR-TRE-6a44bbf2-9
0.256

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O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.255

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COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.255

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.253

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-9
0.248

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.247

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COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.247

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.247

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.247

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.247

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.247

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COc1cc(F)cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)c1

YUN-WES-64c64eb2-6
0.246

View
COc1cc(F)cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)c1

YUN-WES-58b0dbae-8
0.246

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.245

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.245

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1

DAN-MCD-1c3944e2-1
0.245

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.244

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COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1

ANT-OPE-7824651a-1
0.244

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NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-4
0.242

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COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.242

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COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.242

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.241

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-58b0dbae-2
0.240

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-64c64eb2-1
0.240

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.239

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CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.239

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

MAK-UNK-7c9d1431-17
0.238

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COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-14
0.238

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc32)cc1

MAR-TRE-3e4e6814-21
0.238

View
CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1

YUN-WES-58b0dbae-3
0.238

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O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-9
0.238

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CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1

MAT-POS-b5746674-51
0.238

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-9
0.238

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.237

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

AAR-POS-0daf6b7e-18
0.237

View
NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.237

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CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-b93289a4-4
0.237

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.237

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-37
0.236

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.235

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

MAK-UNK-af83ef51-2
0.235

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Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.235

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.233

View
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-b3a5626f-1
0.233

View
O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9b81d1fa-1
0.233

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.233

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.233

View
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.233

View
COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1

LUI-IND-2c46affe-3
0.232

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O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)C1CCSC1

DAN-MCD-5390ac8b-1
0.231

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.230

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.230

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.230

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Discussion:

Contributor: Dr. Arindam Talukdar, CSIR-Indian Institute of Chemical Biology - Sun, 19 Apr 2020 05:54:20 +0000