Molecule Details

VIT-UNK-026187e6-1 View Submission
CC(C)(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
Molecular Properties
SMILES:
CC(C)(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
MW: 270.328
Fraction sp3: 0.18
HBA: 3
HBD: 3
Rotatable Bonds: 3
TPSA: 60.69
cLogP: 3.4956
Covalent Warhead: ✗
Covalent Fragment: ✔️

stilbene

Dye 25

phenylethene

Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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Oc1cc(O)cc(/C=C/c2ccc(C(O)CCl)cc2)c1

VIT-UNK-026187e6-4
0.471

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CC(C)(O)c1cnc(/C=C/c2cc(O)cc(O)c2)cn1

VIT-UNK-026187e6-7
0.426

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Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1

MAR-TRE-ebcc4ad6-25
0.373

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NC(=O)/C=C/CCC(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1

VIT-UNK-026187e6-3
0.369

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O=C1NC(=O)C(CCCCC(O)c2ccc(/C=C/c3cc(O)cc(O)c3)cc2)N1

VIT-UNK-026187e6-2
0.347

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CC(C)(O)C1COC(/C=C/c2cc(O)cc(O)c2)C(F)C1

VIT-UNK-026187e6-5
0.312

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CC(C)(O)c1cnc(Nc2cc(O)cc(O)c2)cn1

VIT-UNK-026187e6-6
0.230

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CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1

MAR-TRE-fffca54f-63
0.218

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CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1

DRR-SHR-2ae5ab8c-1
0.213

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CC(C)(O)c1ccc2cncc(N)c2c1

EDJ-MED-305b0cb7-3
0.213

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

SAD-SAT-b55127ae-5
0.212

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CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-3
0.211

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.209

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CCOc1ccc(/C=C/C(=O)c2cc(C)cc(Br)c2O)cc1

DRR-SHR-2ae5ab8c-2
0.205

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CCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-4
0.200

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CCOc1ccc(/C=C/C(=O)c2cc(I)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-5
0.200

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

ANT-DIA-b7f58f21-2
0.197

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CC(O)(CNC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1

WIL-UNI-1faa9b10-13
0.195

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CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-b910b07f-1
0.191

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CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C

MAR-TRE-6c5ef77a-71
0.189

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C=CC(=O)N(c1ccc(C(C)(C)O)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RIT-AID-af4ac3d4-1
0.185

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.185

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

MAK-UNK-0d6072ac-23
0.181

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CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-89
0.178

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Cc1cc(Cl)cc(-c2ccc(S(=O)(=O)O)cc2)c1

JON-UIO-82a15e73-8
0.177

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CC(C)(O)c1ccc(CNC(=O)C2COC3CCCC(N)C3C2)cc1

CHL-FNM-edb70837-1
0.176

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Cc1cccc(C(O)/C=N/S(C)(=O)=O)c1

MAK-UNK-af83ef51-4
0.175

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.174

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COc1cc2c(cc1OC)CN(Cc1ccc(C(F)(F)F)cc1)CC2

JAR-KUA-8c13982c-8
0.173

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COC(=O)c1ccc(O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-10
0.173

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Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

MAR-UCB-195bc32d-47
0.173

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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SAL-UNI-60119594-10
0.173

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.171

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.171

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C=CC(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccc(C(C)(C)O)cc2Cl)C1

RAV-REL-e0cd5b56-3
0.170

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-15
0.170

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Cc1cc(O)cc(C)c1Cl

MAK-UNK-0cb6a3ad-1
0.170

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.170

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

NIL-NON-a189c016-1
0.169

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

MAT-POS-162a9720-2
0.169

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.169

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.169

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.169

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C(C)(C)C

RAL-MED-9a5eb9cb-16
0.169

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O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.167

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1O

LON-WEI-adc59df6-50
0.167

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

MED-COV-4280ac29-37
0.167

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

GIA-UNK-3883fa4f-2
0.167

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1CC)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-16
0.165

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C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-31
0.165

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1

SAD-SAT-b55127ae-2
0.165

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CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-4
0.165

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O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.164

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O=C(O)c1ccc(F)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-57
0.164

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.164

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.164

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O=C1C2C=CC=CC2[Se]N1c1cc(O)cc(O)c1

AMI-CSI-2ea5bed6-1
0.164

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CC(C)(O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-18
0.163

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CC(C)(O)C1CC(F)C(Nc2cc(O)cc(O)c2)OC1CC1CCNC1

VIT-UNK-525497ca-3
0.163

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.162

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CC(C)(C)C1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1

BRU-UNI-418e22dc-10
0.162

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O=C(Nc1cccnc1)Oc1cc(O)cc(Cl)c1

AGN-NEW-891393a6-2
0.162

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.162

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.162

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

SAD-SAT-581007d4-5
0.162

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C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-35
0.162

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COc1ccc(CC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1

MAR-TRE-fffca54f-20
0.161

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

DRR-SHR-2ae5ab8c-7
0.160

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C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1

VIJ-CYC-1a381570-10
0.160

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

JON-UIO-d28d79fe-8
0.160

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CC(C)(C)OC(=O)[C@H]1N[C@H](C(=O)O)Cc2ccc(O)cc21

MAR-TRE-e86a56b5-60
0.160

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CC(C)(C)OC(=O)[C@@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21

MAR-TRE-e86a56b5-61
0.160

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

DAV-IMP-59dd6621-22
0.160

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NC(O)(O)c1ccccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-314afe9d-4
0.160

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

SAD-SAT-581007d4-7
0.159

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

MAT-POS-2db6411e-2
0.159

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.159

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C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-33
0.159

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1C

LON-WEI-adc59df6-59
0.159

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)CC)c1cccnc1

LON-WEI-adc59df6-31
0.159

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CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(I)c1O

DRR-SHR-2ae5ab8c-9
0.159

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Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2
0.159

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.158

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COc1ccc2c(c1)CC=C(c1ccc(C(F)(F)F)cc1)O2

LYN-UNI-c2dd631d-7
0.158

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OCC)c1

LON-WEI-adc59df6-57
0.157

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.157

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(O)cc1

MAR-TRE-66ac689e-75
0.157

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.157

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.157

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C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-34
0.157

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

DRR-SHR-2ae5ab8c-6
0.157

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

DRR-SHR-2ae5ab8c-8
0.157

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccc1

ERI-UCB-fbdd3ea1-24
0.157

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COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.156

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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

MAN-UNK-10ff5583-1
0.156

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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

MAR-TRE-fffca54f-12
0.156

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.156

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CN(P)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-7
0.156

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.156

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N=S(=O)(CCN1CCN(C(=O)CCl)CC1)c1ccnc2cc(Cl)ccc12

ATU-SYN-3e3fbfe4-1
0.156

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Discussion:

Contributor: Vitoria - Thu, 02 Apr 2020 20:39:18 +0000