Molecule Details

SAD-SAT-f0a2747f-2 View Submission
C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
Molecular Properties
SMILES:
C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
MW: 405.15
Fraction sp3: 0.26
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 62.3
cLogP: 4.12
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-7521397
Enamine SCR: Z786040720
Enamine REAL: Z786040720
Mcule: MCULE-6553275623
MolPort: MolPort-010-390-287

O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.568

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.549

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.549

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.440

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1

SAD-SAT-f0a2747f-1
0.420

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.413

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.411

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1

SAD-SAT-2ceae68f-3
0.408

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.394

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.394

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.389

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C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1

SAD-SAT-f0a2747f-8
0.387

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.371

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.365

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.331

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.319

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1

RAM-SYN-2a37ce6c-7
0.311

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.311

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1

RAM-SYN-2a37ce6c-6
0.306

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.292

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.291

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Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.283

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.280

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

DRA-CSI-47e38074-13
0.273

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

SAD-SAT-29425be4-29
0.273

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C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1

JUA-UNI-bc099708-2
0.270

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.269

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C=CC(=O)NCc1ccc(C(=O)N[C@H](CO)c2ccc(Br)c(F)c2)cc1

JUA-UNI-bc099708-4
0.266

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.264

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

DRA-CSI-47e38074-14
0.263

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.260

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C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1

VIJ-CYC-1a381570-10
0.260

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(CN(C)C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-12
0.260

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.259

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.259

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.259

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.258

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CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.256

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

AAR-POS-fca48359-4
0.255

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.254

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

JUA-UNI-a9dfaed1-4
0.252

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

GIA-UNK-595fac82-2
0.250

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.250

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.250

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

NIM-UNI-43fe0159-8
0.248

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.245

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.245

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.243

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.243

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

DRA-CSI-7ec17797-1
0.242

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.242

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C=CC(=O)N1CCCc2cc(C(=O)NCc3ccccc3)ccc21

DAV-IMP-59dd6621-27
0.241

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-14
0.240

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.239

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.239

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

LON-WEI-120e5cf5-14
0.239

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C=CC(=O)N1CCC(c2ccc(C(N)=O)c(N(C(=O)C3CCN(C(=O)CCl)CC3)c3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC4)cc3)n2)CC1

SAD-SAT-29425be4-24
0.238

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-10
0.238

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.237

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.237

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.237

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O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-9
0.236

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-10
0.235

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1

DRA-CSI-7ec17797-7
0.235

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NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1

WAR-XCH-b6889685-50
0.235

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.235

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.235

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.235

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

MAR-TRE-fd17a9b8-6
0.234

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.234

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.233

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C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-a9dfaed1-5
0.233

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-2
0.233

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.232

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.232

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1

DRA-CSI-7ec17797-6
0.231

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O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.231

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-13
0.231

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

DAV-IMP-59dd6621-24
0.231

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Cc1ccccc1OCCCC(=O)Nc1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-10
0.230

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.229

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.229

View
O=C(NCc1cccc(C(=O)NCC2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-18
0.228

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O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1

JUL-TUD-06b2044f-58
0.228

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-9
0.228

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-9
0.227

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.227

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.226

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.226

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C=CC(=O)NCC1CN2CCCCC2CO1

DAV-IMP-59dd6621-20
0.225

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

SAD-SAT-2fd372d1-2
0.224

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CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C

MAR-LAB-ff9967db-2
0.222

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-a9dfaed1-2
0.222

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.222

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.222

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

DAN-MCD-9b81d1fa-1
0.220

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

DAN-MCD-b3a5626f-1
0.220

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.220

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C=CC(=O)NC(C(=O)NCc1ccc(Br)cc1)c1cccnc1

NIM-UNI-bb9030bf-3
0.220

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.219

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Discussion:

Contributor: Sadit Joarder, SATEC - Mon, 01 Jun 2020 07:31:46 +0000