Molecule Details

SER-UNI-400afb01-3 View Submission
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Molecular Properties
SMILES:
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
MW: 381.69
Fraction sp3: 0.17
HBA: 3
HBD: 0
Rotatable Bonds: 6
TPSA: 27.05
cLogP: 5.8014
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6450156540
MolPort: MolPort-005-933-574

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-48
0.262

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O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12

MAT-POS-ea426761-31
0.260

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.253

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O=C(Nc1cccnc1)C(c1ccc(Cl)cc1Cl)N1CCOCC1

MAR-TRE-2fd8122f-88
0.250

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O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-66
0.250

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O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1

JUL-TUD-06b2044f-130
0.222

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Cl[Au+]=c1n(CCCn2ccnc2)ccn1CCCn1ccnc1

MAR-TRE-d3c2bf0e-34
0.221

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.216

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CNCc1cc(-c2ccccc2F)n(Cn2ccnc2)c1

MAK-UNK-0955449e-6
0.213

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O=C(Cn1ccnc1)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-70ae9412-1
0.210

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O=C(Cn1ccnc1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-2
0.210

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O=C(Cn1ccnc1)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-5
0.210

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O=C(Cn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-18
0.208

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.208

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.205

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O=C(CCn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-54
0.203

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.200

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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1

FAR-UNI-736b943a-5
0.200

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O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1

MAR-TRE-8190bb11-34
0.200

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O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1

AAR-POS-fca48359-8
0.200

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CO[C@@]1(C(=O)Nc2cncn3cccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-34
0.200

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O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1Cn1ccnc1

EDG-MED-ba1ac7b9-21
0.199

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OC(Cc1cccc(Cl)c1)Cn1cncn1

MAT-POS-6da3605a-2
0.198

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O[C@H](Cc1cccc(Cl)c1)Cn1cncn1

JAG-UCB-cedd89ab-2
0.198

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O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.196

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.195

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.194

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COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-4
0.194

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.194

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O=C(NCC(O)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-4f781e27-84
0.193

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CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12

UNK-UNK-2ede4078-16
0.192

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Cc1ccccc1CC(=O)NCc1cccc(Cn2ccnc2)c1

AAR-UNI-c25c2f1e-101
0.192

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O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1cnn2ccncc12

JUL-TUD-06b2044f-96
0.192

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O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCn1ccnc1)c1ccc(Cl)cc12

JAG-UCB-f37eaa14-8
0.192

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.191

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.191

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O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1

JUL-TUD-06b2044f-118
0.190

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Cc1nn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c2ccccc12

UNK-UNK-2ede4078-41
0.189

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CO[C@@]1(C(=O)Nc2cncn3nccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-36
0.189

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CO[C@@]1(C(=O)Nc2cncc3nnc(C)n23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-1
0.189

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O=C(NCC(Cc1ccc(Cl)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-72
0.189

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O=C(NCC(CO)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-92684b97-88
0.189

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O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.188

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

SAD-SAT-1f400d17-6
0.188

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-b77b7921-5
0.188

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CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.187

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COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.187

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O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.187

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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

MAK-UNK-0cb6a3ad-12
0.187

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CCC(CNc1ccc(Cl)cc1)C(C)C

JON-UNI-2a110085-7
0.187

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-2
0.186

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O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.186

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O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.186

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Clc1ccc(-c2ccnc3ncnn23)cc1

MAT-POS-b5746674-120
0.185

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Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1

AME-NAT-624a42b4-1
0.185

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.185

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O=C(CSC1=NCCS1)c1cc(Cl)ccc1Cl

LON-WEI-ff7b210a-11
0.184

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.184

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.184

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.184

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.183

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CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-17
0.183

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CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-4
0.183

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CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-17
0.183

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.182

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.182

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.182

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.182

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.182

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CO[C@@]1(C(=O)Nc2cnn3ccsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-23
0.182

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.182

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O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1

RYA-UNI-9b5114df-1
0.182

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CO[C@@]1(C(=O)Nc2cnn3cccc(Cl)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-16
0.182

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCc1ccc(Cl)cc1

MAR-TRE-04c86cea-32
0.181

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O=C(Cc1cncc(-n2ccnc2)c1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-101
0.181

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Cc1nnc(N2CCN(C(C)c3cccc(Cl)c3)CC2)nc1C

JAR-KUA-41bd5a3d-5
0.181

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)n1

MAR-TRE-66ac689e-82
0.181

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.181

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CO[C@@]1(C(=O)Nc2cncc3cccn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-8
0.180

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O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.180

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CNC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21

MAR-TRE-4b834d9a-19
0.180

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O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14
0.180

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Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1

AUS-ARG-7cfdce8f-14
0.179

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O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.179

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.179

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CO[C@@]1(C(=O)Nc2cncc3nncn23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-2
0.179

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O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1

RYA-UNI-c3f66fb2-1
0.179

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.179

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Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15
0.178

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.178

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C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-7
0.178

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CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-91
0.178

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

NIC-BIO-a68395b7-3
0.178

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.178

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O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1

JIN-POS-6dc588a4-17
0.177

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Clc1cccc(CC23CCC24CN3c2cnccc24)c1

SAD-SAT-7d5528d9-46
0.177

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Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-14
0.177

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Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6
0.176

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Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.176

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O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1

SAD-SAT-5b1897b2-8
0.176

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Discussion:

Contributor: Serena Piticchio, University of Barcelona - Thu, 02 Apr 2020 21:02:49 +0000