Molecule Details

ABI-SAT-ad50dfa5-1 View Submission
O=C1[C@H](Nc2nccn3cnnc23)N=CN1c1cccc(Cl)c1
Molecular Properties
SMILES:
O=C1[C@H](Nc2nccn3cnnc23)N=CN1c1cccc(Cl)c1
MW: 327.06
Fraction sp3: 0.07
HBA: 7
HBD: 1
Rotatable Bonds: 3
TPSA: 87.78
cLogP: 1.59
Covalent Warhead: ✗
Covalent Fragment: ✗

N#Cc1cn2cnnc2c(N[C@@H]2N=CN(c3cccc(Cl)c3)C2=O)n1

ABI-SAT-ad50dfa5-2
0.616

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O=C1[C@H](Nc2nccn3cnnc23)CCN1c1cccc(Cl)c1

JAG-UCB-4709a583-1
0.551

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Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-c8e7a002-4
0.306

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2cnnc12

EDJ-MED-c8e7a002-7
0.286

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O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.270

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O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.263

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O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12

EDJ-MED-076d6e64-1
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1

JIN-POS-6dc588a4-17
0.250

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.239

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N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

PET-UNK-67cd1298-1
0.238

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.238

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.238

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CNc1ncccc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-2
0.237

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NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.235

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-11
0.235

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O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.232

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O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1

PET-UNK-fcd64629-1
0.231

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.229

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O=C(Nc1c(Cl)ncn2cnnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-2
0.228

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.228

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.228

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.226

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O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.224

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CNc1nccc(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-27
0.224

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12

EDJ-MED-c8e7a002-17
0.223

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O=C1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

VLA-UCB-53bdeed6-1
0.223

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.222

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.222

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.221

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.221

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Cc1nn(C)cc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-25
0.220

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O=C(NC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-7
0.220

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Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1

PET-UNK-82544c07-1
0.220

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.220

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.220

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1

NAU-LAT-e1818702-6
0.219

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O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.219

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.214

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O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.214

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.214

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.214

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.214

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CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.214

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CCCCN(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-11
0.213

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-7
0.212

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-2
0.212

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Cc1c(-c2ccnc(NC3CC3)n2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-29
0.212

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2nnnc12

EDJ-MED-c8e7a002-8
0.212

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

SAD-SAT-65574d3f-9
0.211

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.211

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.211

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.211

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.210

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21

RUB-POS-1325a9ea-7
0.210

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.210

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.208

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.208

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O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-7
0.208

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.207

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COc1ncn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

EDJ-MED-97c1bf5c-4
0.207

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O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1

KOV-VNK-5e1a909f-39
0.206

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.206

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.206

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-6
0.206

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O=C(Nc1cncn2ccnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-1
0.205

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.204

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.204

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O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-4
0.204

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CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.204

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CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.203

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CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.203

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.202

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.202

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.202

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Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.202

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

BEN-DND-02317c5c-9
0.202

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.202

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.202

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

SAD-SAT-c989feaa-3
0.202

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O=C(Nc1nncn1C1CC1)[C@H]1OCCc2ccc(Cl)cc21

EDG-MED-fe7487f8-10
0.202

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O=C(Nc1nncn1C1CC1)C1CCCc2ccc(Cl)cc21

RAL-THA-5ed3c24e-1
0.202

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CN(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-17
0.202

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.202

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O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21

EDJ-MED-827e7cb4-7
0.202

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.200

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.200

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.200

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O=C1NCC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc21

RAL-THA-5ed3c24e-3
0.200

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O=C(c1cc(=O)[nH]c2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-1
0.200

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1

WAR-XCH-b6889685-7
0.200

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.200

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.200

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.200

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.200

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O=C(Cc1cccc(Cl)c1)Nc1cnc2cnccn12

EDJ-MED-6e43a462-5
0.200

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O=c1c2cc(-c3ccccc3)sc2nc(O)n1-c1cccc(Cl)c1

HAO-BIO-c9aafde3-11
0.200

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COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.198

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COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12

EDJ-MED-97c1bf5c-1
0.198

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O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.198

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CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-5
0.198

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Discussion:

Contributor: Abintha, SATEC - Mon, 01 Jun 2020 16:08:23 +0000