Molecule Details

VIT-UNK-cff011c0-3 View Submission
O=C1NC(=O)C(CCC(Cl)C(O)C2CCN(Cc3cccc(F)c3)CN2)N1
Molecular Properties
SMILES:
O=C1NC(=O)C(CCC(Cl)C(O)C2CCN(Cc3cccc(F)c3)CN2)N1
MW: 398.866
Fraction sp3: 0.56
HBA: 5
HBD: 4
Rotatable Bonds: 7
TPSA: 93.7
cLogP: 0.9036
Covalent Warhead: ✗
Covalent Fragment: ✔️

secondary_halide_sulfate

hydantoin

Methylendiamines (2)

Filter1_2_halo_ether

Alkyl Halide

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

AAR-POS-d2a4d1df-24

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O=C1NC(=O)C(CCCC(O)C2CCN(Cc3cccc(F)c3)CN2)N1

VIT-UNK-2a0afa28-4
0.674

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.621

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O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-2a0afa28-1
0.516

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CC3CC2CN3Cc2cccc(F)c2)N1

MAK-UNK-10799360-27
0.500

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CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.484

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NC(=O)CCCC(Cl)C(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-cff011c0-2
0.404

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.372

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.356

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.340

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NC(=O)CCCC(Cl)C(=O)N1CC2CC1CN2Cc1cccc(F)c1

MAK-UNK-10799360-28
0.327

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O=C(CCl)N1CCN(Cc2cccc(F)c2)C(=O)C1

BEN-DND-76ad4ac9-3
0.316

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.301

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O=C(CCl)N1CCC(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-7
0.274

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.268

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O=C1NC(=O)C(CCCC(O)C2COC(Nc3cc(O)cc(O)c3)C(F)C2)N1

VIT-UNK-525497ca-5
0.259

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.255

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Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.253

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

VIT-UNK-026187e6-2
0.252

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.250

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O

MAC-MCD-4707377b-1
0.248

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.245

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Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.243

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.242

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O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-21
0.242

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.240

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.240

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.236

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.236

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

JOK-SYG-18591e8f-1
0.235

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.234

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.234

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.234

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.234

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.234

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O=C(CCl)N1CCN(Cc2cccc(CCCNc3c[nH]c4ccc(F)cc34)c2)CC1

MAK-UNK-176ca439-7
0.234

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NCc3cccc(F)c3)cc2F)CC1

NIM-UNI-310206f0-54
0.233

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.232

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.232

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O=C1NC(=O)C(CCCC(O)C2CNC(Cc3cc(O)cc(O)c3)CC2CC2CCNC2)N1

VIT-UNK-525497ca-8
0.232

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

AAR-POS-d2a4d1df-24
0.232

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.231

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.230

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O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-51
0.230

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.230

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.229

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O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-6
0.229

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.228

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.228

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.228

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCOC1

BRU-THA-92256091-10
0.227

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.227

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.227

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.226

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CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-33
0.226

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.225

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-04c86cea-72
0.225

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.223

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O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-12
0.223

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2OCCC2C1

BRU-THA-92256091-47
0.223

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.222

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.222

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.222

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CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-6
0.221

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CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-69e28b36-1
0.221

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-f6f5f473-45
0.221

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.221

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.221

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.221

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O=C1NC(=O)C(CCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

KAD-UNI-877d7bed-12
0.221

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CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-3
0.220

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O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1

KUS-THE-322b9b63-11
0.220

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.220

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O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.220

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

MAT-POS-ee51dedd-1
0.220

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.220

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.220

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.220

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCOC1

ALP-POS-e980f4ea-14
0.220

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1

BRU-THA-92256091-1
0.220

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.219

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CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.219

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2OCCC2C1

ALP-POS-e980f4ea-60
0.219

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-4
0.219

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.219

View
O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1

SAD-SAT-f25ee457-1
0.218

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.218

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O=C1Nc2cc1ccc2Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-9
0.218

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CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.218

View
N=CC1CN(Cc2cccc(Cl)c2)CCO1

ASH-SAT-43770c7d-3
0.218

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-12
0.217

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.217

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.217

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2coc3ccccc23)cc1

ALP-POS-02c6a514-19
0.217

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CC2)cc1

MIC-UNK-9ffaa625-1
0.216

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCOC1

ALP-POS-ced8ea4d-14
0.216

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.216

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O=C1NC(=O)C(CCS(=O)(=O)NC(=O)c2cncnc2)N1

MAR-TRE-c317dd82-87
0.216

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.216

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.215

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.215

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Discussion:

Contributor: Vitoria - Tue, 31 Mar 2020 21:28:21 +0000