Molecule Details

JOK-SYG-ac99ed27-1 View Submission
CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C
Molecular Properties
SMILES:
CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C
MW: 345.09
Fraction sp3: 0.5
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 92.5
cLogP: 0.83
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Dye 22

CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.477

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.477

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-6
0.476

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.458

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C=CC1=CC=CS1(N)C1CCc2ccc(S(N)(=O)=O)cc2N1C

ASH-SAT-43770c7d-2
0.389

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CC(=O)N1Cc2ccccc2C(C2CCc3ccc(S(N)(=O)=O)cc3N2C)C1

HEI-REL-0c990a45-6
0.367

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CN1c2cc(S(N)(=O)=O)ccc2CC[C@@H]1c1ccn(C[C@@H]2CCOC2)n1

STE-NAN-bafe64f0-1
0.364

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

DAV-CRI-14a23e73-1
0.356

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NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2

PET-SGC-908c18f3-1
0.356

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2

NAU-LAT-42d4957e-3
0.352

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CC(CNCCCO)CN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-2
0.351

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.351

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CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

DUN-NEW-f8ce3686-14
0.345

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CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.341

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CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-abcbce68-1
0.341

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2

PET-SGC-616b7348-1
0.340

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.337

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CS(=O)(=O)N(C[C@H]1CCN2c3cc(S(N)(=O)=O)ccc3CC[C@@H]2C1)C1=CCC([C@H](O)N2CCSCC2)=C1NC(=O)CCl

STE-NAN-bafe64f0-3
0.333

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CC3CC1N(C(=O)CCl)C3)CCC2

MAK-UNK-10799360-15
0.333

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N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.330

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NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.329

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NCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-4
0.329

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.327

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.322

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CC3CC1CN3C(=O)CCl)CCC2

MAK-UNK-10799360-30
0.317

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CN1c2cc(S(N)(=O)=O)ccc2CCC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-31
0.317

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

NAU-LAT-42d4957e-4
0.315

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.313

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CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.312

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.312

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NS(=O)(=O)c1ccc2c(c1)N(CCC(CNC(=O)NC1CCCCC1)c1ccncc1)CCC2

PET-SGC-f913cec9-1
0.310

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CC1CC=NCC1NC(=O)COCN1CCCc2ccc(S(N)(=O)=O)cc21

WIL-WAB-1289c0dd-2
0.306

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Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.305

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.305

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.304

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Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-2
0.304

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CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CCN(C(=O)CCl)CC1

STU-CHA-7e77017b-1
0.303

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Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1

PET-SGC-c4a91520-1
0.302

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NS(=O)(=O)c1ccc2c(c1)N(CCC(Cc1ccncc1)NC(=O)NC1CCCCC1)CCC2

PET-SGC-f913cec9-2
0.302

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.301

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.301

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

SAD-SAT-89668ff1-2
0.301

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.301

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2

TAM-UNI-c140e31a-17
0.299

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Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

DAR-DIA-37454fd7-1
0.298

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

RIT-RIT-fdc869b4-1
0.296

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CC(NC(=O)CCl)c1cc(Cl)ccc1Oc1cccc(S(N)(=O)=O)c1

STU-CHA-91df9a40-1
0.293

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NS(=O)(=O)c1ccc2c(c1)N(CCC(=O)c1c[nH]c3ncccc13)CCC2

NAU-LAT-42d4957e-5
0.291

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NS(=O)(=O)c1ccc2c(c1)N[C@@H](C[C@H](c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)CC2

PED-UNI-d0b586b3-1
0.291

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.290

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Cc1c[nH]c3ncccc13)CCC2

PET-SGC-fc67af9f-1
0.289

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Cc1cc(CN(CCCCN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

PET-SGC-210d4c30-1
0.287

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.284

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C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-5
0.283

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NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-5
0.281

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

JON-UIO-82a15e73-7
0.280

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-4
0.280

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Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.280

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

JON-UIO-82a15e73-4
0.279

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CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-4
0.276

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

JON-UIO-82a15e73-6
0.273

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

DAV-CRI-14a23e73-2
0.271

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NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.270

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.270

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.269

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.269

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

NIR-THE-0d6461ce-4
0.268

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

DAV-CRI-de95a6f4-1
0.268

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Cc1cc(-c2cc(Cl)cc(C(C)NC(=O)CCl)c2)ccc1S(N)(=O)=O

DAV-CRI-14a23e73-4
0.268

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

EDJ-MED-8698005e-1
0.267

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

WAR-XCH-b72a1bbc-14
0.266

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Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

HAR-NEW-e34cb1ae-4
0.265

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NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1

PED-UNI-89deb5c9-1
0.265

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.265

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-058869ff-1
0.265

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-3
0.265

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NS(=O)(=O)c1ccc2cccc(NC(=O)C3CCN(C(=O)CCl)CC3)c2c1

MAK-UNK-69bf97dd-4
0.265

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Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-1
0.264

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.263

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.263

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.262

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.261

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

EDJ-MED-f073a5ff-2
0.261

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C/C=C(\C=C\CN(Cc1cc(C)on1)C(=O)NC1CC1)CN1CCCc2ccc(S(N)(=O)=O)cc21

DAR-DIA-37454fd7-3
0.260

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CC(NC(=O)CCl)c1cc(Cl)cc(CC2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-5
0.260

View
CC(NC(=O)CCl)c1cc(Cl)cc(C(=O)C2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-6
0.260

View
NS(=O)(=O)c1ccc2c(c1)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-90d0606b-6
0.260

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

DAV-CRI-eab5efcb-2
0.258

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Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1

SAD-SAT-cefd50cc-9
0.257

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C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-2
0.257

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.256

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

DAV-CRI-3edb475e-6
0.256

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.256

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl

AHN-SAT-de2502ba-18
0.256

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

EDJ-MED-f073a5ff-1
0.255

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.254

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CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.253

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.253

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.253

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.252

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Discussion:

Contributor: Jokin Carrillo Arregui, Sygnature Discovery - Sun, 17 May 2020 03:39:25 +0000