Molecule Details

MAK-UNK-8145c7a0-8 View Submission
CS(=O)(=O)NC(Cc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1
Molecular Properties
SMILES:
CS(=O)(=O)NC(Cc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1
MW: 396.513
Fraction sp3: 0.41
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 75.19
cLogP: 2.4302
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CS(=O)(=O)NCC(c1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-9
0.596

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O=S(=O)(Cc1nnc(CN2CCC=C(F)C2)s1)NCCc1ccccc1

MAK-UNK-8145c7a0-1
0.505

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O=S(=O)(NCCc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-2
0.484

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CS(=O)(=O)NCCc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)cc1

MAK-UNK-8145c7a0-12
0.458

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CS(=O)(=O)NCCc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-8145c7a0-11
0.451

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Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8
0.443

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CS(=O)(=O)NCCc1ccccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-10
0.436

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O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.417

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O=C(Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)cc1)Nc1cccnc1

MAK-UNK-ae34c249-7
0.383

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O=C(Nc1ccccc1)Nc1cnccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-ae34c249-4
0.363

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O=C(Nc1cccnc1)Nc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-ae34c249-2
0.354

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O=C(Nc1cccnc1)Nc1ccccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-ae34c249-1
0.351

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Cc1nnc(C(N2CCC=C(F)C2)S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-3
0.346

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Cc1nnc(CN2CC(F)=CC(S(=O)(=O)NCCc3ccccc3)C2)s1

MAK-UNK-8145c7a0-6
0.330

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Cc1nnc(CN2CCC(S(=O)(=O)NCCc3ccccc3)=C(F)C2)s1

MAK-UNK-8145c7a0-5
0.324

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Cc1nnc(CN2CC(F)=CCC2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-7
0.303

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Cc1nnc(CN2CCC=C(F)C2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-4
0.300

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.298

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.287

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O=C(CN1CCC=C(F)C1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-4
0.269

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CC(C)SCCN1CCC=C(F)C1

JOH-ILL-98f23d0b-4
0.264

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C[C@H](CNC[C@H]1CCCO1)CN1CCC=C(F)C1

JOH-IMS-65d2d0b5-1
0.243

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C[C@H](CN1CCC=C(F)C1)N(C)C1CCOCC1

JOH-ILL-98f23d0b-1
0.242

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Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1

TRY-UNI-9f475305-4
0.241

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C[C@H]1CO[C@H](CO)CN1CCN1CCC=C(F)C1

JOH-ILL-98f23d0b-3
0.235

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O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.233

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

SAD-SAT-2fd372d1-2
0.232

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O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.226

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CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.225

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-82e3a7c7-5
0.218

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-c7881798-10
0.218

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.217

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.217

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CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1

MIH-UNI-3396182e-8
0.217

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.214

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Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-a3de0cb1-6
0.214

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.213

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COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.213

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CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.212

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.212

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CCC(=O)Nc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-11
0.210

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C[C@H](CS[C@H]1CCO[C@@H]1C)CN1CCC=C(F)C1

JOH-ILL-98f23d0b-2
0.210

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O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1

BAR-COM-4e090d3a-56
0.209

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.209

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Cc1nc(-c2ccccc2)c(NCC(C2CCC(c3cn(C)nn3)N2)S(C)(=O)=O)s1

JAC-SHE-fb00f511-1
0.208

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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
0.207

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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
0.207

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-73
0.207

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.207

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.206

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.206

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CC(Cc1ccccc1)(NC(=O)N1CCCCNS(=O)(=O)CC1)C(F)F

RIC-ARG-a8e88843-4
0.205

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.205

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.204

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CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.204

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O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1

NAU-LAT-445f63e5-5
0.204

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Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1

NAU-LAT-42d4957e-4
0.204

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

DAV-IMP-59dd6621-27
0.204

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Cc1nnc(CN2CC(F)=CC(c3ccnc4c3C(=O)N(C)C4)C2)s1

JAC-UNI-8d446b52-1
0.203

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.203

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.203

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CNCc1cc(-c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-22
0.203

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

MAR-SOS-c7881798-11
0.202

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

MAR-SOS-82e3a7c7-10
0.202

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COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21

SAD-SAT-cefd50cc-8
0.202

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-7
0.202

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CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)Nc1cc(O)c(F)cc1F

YUN-WES-64c64eb2-5
0.201

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C=CC(=O)Nc1cc(C(=O)NC[C@H](Cc2ccccc2)c2ccccn2)ccc1O

JUA-UNI-bc099708-5
0.200

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.200

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.200

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

AAR-UNI-c25c2f1e-23
0.200

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COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.200

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.200

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-82e3a7c7-4
0.200

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-c7881798-7
0.200

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CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O

SER-UNI-400afb01-4
0.198

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-2
0.198

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CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-04c86cea-30
0.198

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.198

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

MAT-POS-b5746674-51
0.198

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CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccncc1

ARI-TAT-5792557e-19
0.197

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.197

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-55
0.197

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-94
0.196

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.196

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.196

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.196

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.196

View
C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.196

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.196

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O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.195

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1

DAN-RED-da448e80-4
0.195

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

NAU-LAT-f723e322-5
0.195

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CC(=O)N1CCc2c([nH]c3c(CCNS(C)(=O)=O)cccc23)C1

ELE-IMP-dfb36048-3
0.195

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.194

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.194

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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1

SHA-THE-408e7524-8
0.194

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.194

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

MAR-TRE-4b834d9a-23
0.193

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.193

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Discussion:

Contributor: Maksym Voznyy - Fri, 27 Mar 2020 02:16:32 +0000