Molecule Details

ABI-SAT-128a7dc3-6 View Submission
CS(=O)(=O)C1=C(Cl)CC(CCN)=C1
Molecular Properties
SMILES:
CS(=O)(=O)C1=C(Cl)CC(CCN)=C1
MW: 221.03
Fraction sp3: 0.5
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 60.16
cLogP: 1.16
Covalent Warhead: ✗
Covalent Fragment: ✗

CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.235

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.222

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CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.206

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CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1

EDJ-MED-32ea7ca7-1
0.188

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.185

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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.182

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NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O

MAR-TRE-fffca54f-91
0.182

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

AHN-SAT-de2502ba-17
0.181

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Cc1c(CS(N)(=O)=O)ccc(F)c1CO

JOH-IMS-54aa76a2-3
0.180

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.179

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.177

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CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.176

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.176

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CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.175

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CS(C)(=O)=Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-9
0.174

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.173

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NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1

WAR-XCH-b6889685-45
0.173

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.172

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-f650c5f2-1
0.172

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CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12
0.172

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-5507155c-1
0.172

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CS(=O)(=O)C1CCc2c(Cl)cccc2C1N

JON-UNI-4b544d07-3
0.172

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.171

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cnccc1C1CC1

ALP-POS-df536be7-3
0.170

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-2
0.170

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.169

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CS(=O)(=O)N1CCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-06e5f114-4
0.168

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CS(=O)(=O)NCCc1ccc(C(=N)N)cc1

MAK-UNK-27459e11-16
0.167

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.167

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1

ROB-CAM-4c532489-1
0.167

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CS(=O)(=O)c1cc(Cl)c2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

EDJ-MED-c5ca5386-2
0.167

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

AHN-SAT-de2502ba-18
0.164

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CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O

MAR-TRE-fffca54f-38
0.164

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CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-25
0.164

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.164

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CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.164

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CC(C#N)S(C)(=O)=O

ABI-SAT-e641dd33-1
0.163

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Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-8feb6e35-2
0.163

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CS(=O)(=O)NCCc1cc(Cl)cc2cc(S(N)(=O)=O)[nH]c12

BEN-DND-362d364a-9
0.162

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CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.162

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

AHN-SAT-de2502ba-10
0.162

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COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.162

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CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-0d6841fa-5
0.162

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O=C(CCl)N1CCN(S(=O)(=O)C2=C(Cl)CC=C2)CC1

SAD-SAT-3a925b8b-6
0.162

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CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-4
0.162

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Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.161

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.161

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COC(=O)c1cc(S(N)(=O)=O)ccc1CCC(=O)Nc1cnccc1C

PET-SGC-d0fd10df-1
0.161

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CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-1
0.161

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CS(C)(=O)=Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-27
0.161

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(S(=O)(=O)NO)ccc12

MIC-UNK-9dc9fcd1-1
0.161

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.161

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CC(=O)N1CCN(CC2=CC=CC3N=C(CCN)C=C23)CC1

VIC-UNI-33d4332f-2
0.160

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CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.160

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CC(=O)C(=O)CCC(=O)NS(=O)(=O)CCCC1=COC(S(=O)(=O)C(=O)C(C)=O)=CC1

WIL-LEE-364b6ea8-8
0.160

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CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-6
0.160

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.160

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.160

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CS(=O)(=O)c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-94fddcec-5
0.160

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CO[C@@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-3
0.160

View
COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-11
0.160

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C=CS(=O)(=O)CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1

MAK-UNK-752736de-9
0.160

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CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1

LON-WEI-ff7b210a-2
0.160

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CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1

MAT-POS-e10a589d-3
0.160

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CN1C(=O)CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-f9802937-2
0.160

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-30
0.159

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CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.159

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NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-26
0.159

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CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-8
0.159

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.159

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Cc1cnc(N)c(CNS(C)(=O)=O)c1

MAR-UNI-9d4da90d-1
0.159

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NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-43
0.159

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CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

EDJ-MED-827e7cb4-6
0.158

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Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cn1

MAR-TRE-f6f5f473-97
0.158

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COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.158

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CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OCCS(C)(=O)=O)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-0d6841fa-2
0.157

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CN(c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)S(C)(=O)=O

MAT-POS-90fd5f68-10
0.157

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CN(C)S(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-18
0.157

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CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-36
0.157

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CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.157

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CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-7fb4f80a-1
0.157

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

MAK-UNK-0b1cbb06-3
0.157

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CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-2
0.157

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.157

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CN(C)S(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-2
0.157

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CCNCC(O)S(N)(=O)=O

MAK-UNK-53da93bf-1
0.157

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COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-12
0.157

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CO[C@@]1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-4
0.157

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.157

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Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1

AAR-POS-dddeddbf-3
0.156

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CC1(C)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)CN1S(C)(=O)=O

MAT-POS-2e8b2191-1
0.156

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CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

MIC-UNK-df9dcda8-2
0.156

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CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-6
0.155

View
CN(C)S(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-5
0.155

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N#CCCS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-72
0.155

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C[C@H](C(=O)O)c1ccc2c(c1)Cc1ccc(Cl)cc1-2

MAK-UNK-0d6072ac-2
0.155

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Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1

JAG-UCB-ef2c0e8e-5
0.155

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

MAK-UNK-0b1cbb06-5
0.155

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CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-3
0.155

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CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-4880b143-1
0.154

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 19:58:12 +0000