Molecule Details

NAU-LAT-ec9c7557-6 View Submission
O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1
Molecular Properties
SMILES:
O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1
MW: 409.449
Fraction sp3: 0.08
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 85.83
cLogP: 4.0896
Covalent Warhead: ✗
Covalent Fragment: ✗

CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.355

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O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2C12Oc1ccccc1O2

NAU-LAT-ec9c7557-7
0.333

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O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.291

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O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.259

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.255

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O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1

ALP-POS-c0c213c9-15
0.254

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1

ALP-POS-c0c213c9-5
0.252

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-b1ea4171-1
0.250

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-84a4f939-1
0.250

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O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.250

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.238

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CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1

AAR-UNI-c25c2f1e-73
0.236

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.234

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O=C(O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-74c6519b-23
0.233

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1

ALP-POS-c59291d4-1
0.233

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.230

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-1
0.227

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CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-1
0.227

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Cc1cccc(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)c1

UNK-UNK-2ede4078-7
0.226

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.226

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.223

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.223

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O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.223

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NCc1cn(CC(=O)N(Cc2cscn2)c2ccc(-c3ccccc3)nc2)nn1

ALP-POS-c0c213c9-4
0.222

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NCc1cn(CC(=O)N(CC(=O)N2CCNCC2)c2ccc(-c3ccccc3)cc2)nn1

ALP-POS-c0c213c9-7
0.220

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O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.220

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COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1

ANT-STE-dbb91f63-3
0.220

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.220

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1

RAL-THA-d07c7800-2
0.220

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CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-75
0.217

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Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1

BAR-COM-4e090d3a-47
0.217

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.217

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.216

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COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.216

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.216

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O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1

RED-RED-10c9212c-53
0.214

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.214

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Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1

MAT-POS-ea426761-86
0.214

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CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-6
0.213

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COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

DAR-DIA-093892e4-3
0.213

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O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.213

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.213

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-5
0.213

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-14
0.212

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COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.212

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O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-1
0.212

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O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1)N1CCNCC1

ALP-POS-c0c213c9-3
0.211

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COc1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCN(C)C)c2nn(C)c3ccccc23)cc1OCCO

WIL-UNI-0732ac76-1
0.211

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O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-65
0.211

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.211

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O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-5
0.210

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CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.209

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CC(C)Cc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-24
0.208

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COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.208

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CC(C)(C(N)=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c0c213c9-6
0.208

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CN(CCO)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-26
0.208

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-24
0.208

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CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-5
0.208

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Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3ccc4c(c3)C(=O)NC4=O)cc12

COM-UCB-1ef4e90e-2
0.208

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CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-10
0.208

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O=C1CCCN1c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-8
0.208

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.208

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O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1

RED-RED-10c9212c-12
0.208

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COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(=O)O)cc2)cc(OC)c1OC

MAR-LAB-ff9967db-38
0.207

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.207

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-d2866bdf-1
0.207

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COc1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)cc(C2CC2)c1

DAR-DIA-093892e4-4
0.206

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.206

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.206

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COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1

JOH-UNK-14e6adc5-8
0.206

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CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.205

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-1
0.205

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-13
0.205

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

MAT-POS-ffe83904-1
0.205

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.204

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COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.204

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CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12

UNK-UNK-2ede4078-55
0.204

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-n3cnnc3)cc2)nn1

ALP-POS-c0c213c9-11
0.203

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Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.203

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.203

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.203

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CCN(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-21
0.203

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CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4
0.203

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.203

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COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3nnc4ccccc43)sc2c1

UNK-UNK-2ede4078-29
0.203

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.202

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.202

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O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1

CHR-GRO-516f90f3-1
0.202

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.202

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CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C

MAT-POS-ea426761-87
0.202

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CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)C(c1ccccc1)c1cncnc1

WIL-UNI-2e73223c-3
0.202

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CN(C)c1ccc(N(Cc2cccc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-9
0.202

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Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-1
0.202

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O=C(CN(C(=O)Cn1nnc2ccc(O)cc21)c1cnc(-c2ccccc2)nc1)N1CCNCC1

ALP-POS-c0c213c9-17
0.202

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CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)C(c1ccccc1)c1nnn[nH]1

WIL-UNI-2e73223c-1
0.200

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O=C(Cn1nnc(-c2ccccc2)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-8
0.200

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

BEN-DND-7e92b6ca-10
0.200

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CN(C)c1ccc(N(Cc2cc(Cl)cc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-2
0.200

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-2
0.200

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CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-1901c25b-2
0.200

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Fri, 20 Mar 2020 16:53:04 +0000