Molecule Details

NIC-UNK-a897473f-1 View Submission
Cc1c(C)c(F)c(-c2cc(O)c(Cl)cc2S)c(-c2cc(O)c(Cl)cc2P)c1F
Molecular Properties
SMILES:
Cc1c(C)c(F)c(-c2cc(O)c(Cl)cc2S)c(-c2cc(O)c(Cl)cc2P)c1F
MW: 457.99
Fraction sp3: 0.1
HBA: 3
HBD: 3
Rotatable Bonds: 2
TPSA: 40.46
cLogP: 6.42
Covalent Warhead: ✗
Covalent Fragment: ✗

phosphite

phosphor

Thiols

Phosphorus derivatives

Filter74_thiol

thiols

high halogen content (>3)

thiol

poly_sub_atomatic

Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1

JUL-TUD-06b2044f-119
0.181

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O=C(c1ccoc1)N1CCN(Cc2cc(Cl)cc(Cl)c2F)CC1

JUL-TUD-06b2044f-136
0.174

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CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl

JUL-TUD-06b2044f-26
0.165

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Cc1c(Cl)cncc1-c1ccc(=O)n(CN2CCCC2=O)c1F

BEN-VAN-5787f7d3-3
0.165

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Cc1ccc(C(=O)N2CCN(Cc3cc(Cl)c(Cl)cc3F)CC2)s1

JUL-TUD-06b2044f-30
0.161

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

JOH-IMS-54aa76a2-1
0.158

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1

MAT-POS-f42f3716-6
0.157

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Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-1
0.154

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Cc1occc1-c1nnc(SCc2cc(=O)oc3cc(O)ccc23)o1

KRI-MAR-d2e3ef86-28
0.154

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O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1ccc(O)c(Cl)c1

NAU-LAT-1b663c1e-3
0.153

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Cc1nc(C)c(C(=O)c2nc(O)sc2CCl)cc1C(=O)O

MAR-TRE-aca67d11-67
0.153

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

DAV-CRI-3edb475e-1
0.152

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

DAV-CRI-3edb475e-6
0.152

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Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

MAR-UCB-195bc32d-47
0.152

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O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.151

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Cc1cc(O)cc(C)c1Cl

MAK-UNK-0cb6a3ad-1
0.148

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.147

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O=C(Nc1ccc(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-90
0.146

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Cc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-4
0.146

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COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC

MAR-UCB-195bc32d-44
0.146

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.146

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.145

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C

JAG-UCB-a3ef7265-4
0.144

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.144

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O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.144

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.144

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O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1

JUL-TUD-06b2044f-97
0.143

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

EDJ-MED-f073a5ff-2
0.143

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Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-12
0.143

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O=C(Nc1cc(F)cc(Cl)c1O)c1conc1CCl

MAR-TRE-a78003aa-31
0.143

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

JOH-IMS-54aa76a2-3
0.143

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Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-]

RED-RED-10c9212c-21
0.142

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COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.142

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CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-f42f3716-4
0.142

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-6
0.141

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Cc1c(NC(=O)Cc2cccc(Cl)c2)cn[nH]c1=O

MIC-UNK-d935700b-1
0.141

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NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)NNc2ccc(Cl)c(F)c2)c1

WIL-UNI-1faa9b10-10
0.141

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CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1

UNK-UNK-2ede4078-89
0.141

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1

MAT-POS-f42f3716-2
0.140

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O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1

JUL-TUD-06b2044f-150
0.140

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1

BEN-VAN-c986b20b-13
0.140

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Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1

JUL-TUD-06b2044f-148
0.140

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COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.140

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O=C(c1c(F)cccc1P)c1c(P)cccc1P

JON-UIO-d041ac75-14
0.139

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-6
0.139

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Oc1cccc(-c2ccccc2Cl)c1O

MAR-UCB-195bc32d-48
0.139

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Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.139

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Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-47403a7c-1
0.139

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Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)Cc1cccc(Cl)c1

ALP-POS-79636100-3
0.139

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Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-1
0.139

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-7d400292-2
0.138

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.138

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Cc1cc(Cl)c(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1C

OLE-CAR-5b17bec5-7
0.138

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.138

View
O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-135
0.137

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.137

View
CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-3
0.136

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O=C(Nc1cc(F)c(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-21
0.136

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-c4cc60be-1
0.136

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Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl

AAR-POS-dddeddbf-2
0.136

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

JON-UIO-82a15e73-6
0.136

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.136

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Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.136

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.136

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.135

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.135

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CC(=O)NCC[C@H]1COc2c(CC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-3
0.135

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C=C1c2cc(Cl)c(OC)nc2-c2cc(cc(F)c2O)-c2cc(F)c(O)c(c2)-c2nc(OC)c(Cl)cc21

NIC-UNK-fff5a723-1
0.135

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

MAR-TRE-fffca54f-38
0.135

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1

JUL-TUD-06b2044f-57
0.135

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.135

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O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-1
0.135

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.135

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12

JUL-TUD-06b2044f-19
0.134

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Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1

SEA-TRI-2c7f3de8-1
0.134

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=S)n1-c1cccnc1

MAK-UNK-9e4a73aa-7
0.134

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.134

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.134

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O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-31
0.134

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OC(F)F)cc2F)c1

CHO-MSK-6e55470f-13
0.134

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.133

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.133

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO

CLI-TLC-e39570bf-1
0.133

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Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.133

View
Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO

CLI-TLC-c32d07cb-1
0.133

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

BEN-DND-362d364a-9
0.133

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

EDJ-MED-8698005e-1
0.133

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Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1nc2cc(Cl)ccc2cc1C(=O)NC(C)(C)C

RAM-SYN-2a37ce6c-5
0.133

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COc1c(Cl)cc(Cl)cc1CN1CCN(C(=O)c2cncc3ccc(F)cc23)CC1

JUL-TUD-06b2044f-73
0.133

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CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O

DRR-SHR-2ae5ab8c-6
0.133

View
Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.133

View
O=C(CCl)N1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-5
0.133

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Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.133

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1

DRR-IMP-db50bf6e-5
0.133

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O=C(NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-15
0.132

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Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C

JAG-UCB-a3ef7265-5
0.132

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O=C(Nc1cc(F)cc(F)c1O)c1conc1CCl

MAR-TRE-a78003aa-25
0.132

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O=C(Nc1cc(F)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-39
0.132

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.132

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1

IND-SYN-6c8299e8-2
0.132

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Discussion:

Contributor: Nicolas Bruttin - Sun, 02 Aug 2020 14:37:35 +0000