Molecule Details

MAK-UNK-230cdef2-5 View Submission
Cc1c(C(C)C(=O)O)cc(CCCOC(C)C)c2c1[nH]c1ccc(Cl)cc12
Molecular Properties
SMILES:
Cc1c(C(C)C(=O)O)cc(CCCOC(C)C)c2c1[nH]c1ccc(Cl)cc12
MW: 387.16
Fraction sp3: 0.41
HBA: 2
HBD: 2
Rotatable Bonds: 7
TPSA: 62.32
cLogP: 5.83
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Cc1c([C@H](C)C(=O)O)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-20

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Cc1c(C(C)C(=O)CCCOC(C)C)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-9
0.433

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Cc1c([C@H](C)C(=O)O)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-20
0.419

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Cc1cc([C@@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

ALP-POS-4f3627cc-1
0.393

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Cc1cc([C@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

MAK-UNK-0d6072ac-21
0.393

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Cc1cc2c(cc1[C@H](C)C(=O)O)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-22
0.356

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C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.355

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C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2nn1

MAK-UNK-0d6072ac-33
0.348

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C[C@H](C(=O)O)c1nnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-34
0.348

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-10
0.348

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C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2cn1

MAK-UNK-0d6072ac-11
0.337

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Cc1c(C(C)C(=O)Oc2ccccc2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-8
0.330

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CNC(COC(C)C)C(C)c1ccc2c([nH]c3ccc(Cl)cc32)c1C

MAK-UNK-230cdef2-1
0.330

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Cc1c(C(C)CCOC2CNC2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-4
0.324

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C[C@H](C(=O)O)c1cnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-31
0.323

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-12
0.316

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

AAR-POS-fca48359-19
0.315

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

GER-UNI-ec786817-1
0.315

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-4
0.315

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

AAR-POS-fca48359-20
0.315

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-3
0.315

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Cc1c(C(C)C(C)OCC2CCCCC2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-7
0.282

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COC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-24
0.278

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C[O+]C(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-25
0.278

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COC1CCN(C(C)Cc2cc(Cl)cc3c2[nH]c2c(C)c(C(C)C(=O)O)ccc23)CC1

MAK-UNK-230cdef2-10
0.278

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CC(C)OCCCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-8
0.278

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N[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-26
0.277

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CN(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-13
0.274

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C[C@H](C([O])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-14
0.274

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O=C(N[C@@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1

LON-WEI-1908424e-9
0.274

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Cc1c(C(C)C(=O)O)ccc2c1[nH]c1ccc(Cl)c(C(C)CNCC3CCCO3)c12

MAK-UNK-230cdef2-3
0.271

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N#CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-10dfa458-28
0.271

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Cc1c(C(C)CSC2CCOC2C)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-2
0.270

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Cc1c(C(C)C(C)CNCC2CCCO2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-6
0.267

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Cc1cc(Cl)cc2c1[nH]c1cc([C@H](C)C(=O)O)ccc12

MAK-UNK-0d6072ac-17
0.265

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

SAN-PRS-3c4a6997-1
0.263

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C[C@H](C(O)=S)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-5
0.260

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.259

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Cc1c(Cl)ccc2[nH]c3cc([C@H](C)C(=O)O)ccc3c12

MAK-UNK-0d6072ac-18
0.258

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-8
0.253

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-36
0.250

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CC(C)(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-23
0.247

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-38
0.240

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C#N)c2c1

MAK-UNK-10dfa458-34
0.240

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-37
0.240

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COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-43
0.237

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)CCl)c2c1

MAK-UNK-10dfa458-33
0.235

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CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-55
0.235

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-1
0.235

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O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NCCCO

MAR-TRE-fd17a9b8-32
0.235

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NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21

MAR-UCB-195bc32d-11
0.235

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12

MAK-UNK-0d6072ac-29
0.233

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CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)c2O1

MAT-POS-590ac91e-53
0.230

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CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-51
0.229

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)CC2)cc1

MAT-POS-590ac91e-66
0.228

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-9
0.228

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

MAR-TRE-fd17a9b8-41
0.227

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

MAK-UNK-0d6072ac-19
0.224

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CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

AAR-POS-fca48359-18
0.224

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Cc1ccncc1NC(=O)CN(C)c1c(C(N)=O)[nH]c2ccc(Cl)cc12

GAB-REV-70cc3ca5-16
0.222

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CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.221

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.220

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.218

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)cc12

MAK-UNK-0d6072ac-7
0.216

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)nc12

MAK-UNK-0d6072ac-30
0.216

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-35
0.216

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COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC

MAR-TRE-3724962b-1
0.215

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-2
0.214

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

MAT-POS-3b536971-1
0.214

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C=CC(=O)n1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21

MAK-UNK-10dfa458-37
0.212

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.212

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)nc12

MAK-UNK-0d6072ac-28
0.212

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.211

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O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.211

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cc(=O)[nH]c4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-6
0.210

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COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1

MAT-POS-590ac91e-54
0.210

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O=C(Cc1c[nH]c2cc(Cl)ccc12)Nc1cccc2[nH]c(=O)[nH]c12

WIL-UNI-d4749f31-4
0.209

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Cc1cc2[nH]c3cc([C@H](C)C(=O)O)ccc3c2cc1Cl

MAK-UNK-0d6072ac-16
0.208

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COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-2
0.207

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O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAT-POS-590ac91e-70
0.205

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.203

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.202

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Cc1cccc(CCc2nc3cc(Cl)ccc3[nH]2)c1

CAS-DEP-167c18e3-3
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.202

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O=C(COc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

JAN-GHE-82a280f8-3
0.202

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O=C(NC(Cc1cc(Cl)cnc1Cl)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-61
0.200

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CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)[nH]c2c1

MAR-TRE-799db12b-100
0.200

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.198

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Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.198

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(F)cc12

MAK-UNK-0d6072ac-1
0.198

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O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-66
0.198

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.196

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O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-20
0.196

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

VLA-UNK-eaa804fd-3
0.195

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COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

EDJ-MED-d1cd9639-2
0.193

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2Cc1ccccc1

MAT-POS-b5746674-131
0.193

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.193

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Cc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C(=O)C1

ASH-SAT-43770c7d-4
0.192

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.192

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-97
0.192

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Discussion:

Contributor: Maksym Voznyy - Sun, 25 Oct 2020 03:34:03 +0000