Molecule Details

BEN-BAS-edf2ae6d-1 View Submission
O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1
Molecular Properties
SMILES:
O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1
MW: 346.814
Fraction sp3: 0.33
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 51.66
cLogP: 3.2391
Covalent Warhead: ✔️
Covalent Fragment: ✔️

non_ring_ketal

het-C-het not in ring

O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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O=C(CCl)N(c1cccnc1)[C@@]1(c2cnoc2)CCCOC1

BEN-BAS-bba3cb69-1
0.500

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.373

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.366

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.365

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.356

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.306

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CC(C)CCC1(OCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CCCOC1

MAK-UNK-d508046f-12
0.298

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.292

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.289

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.287

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CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1

BEN-BAS-589c65df-1
0.284

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.284

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.283

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.283

View
CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.282

View
O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.281

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.280

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.280

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.278

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.278

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.278

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.276

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.275

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.274

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.273

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CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1

CHR-SOS-70e4c98a-5
0.268

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COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1

MAR-TRE-e82e6c98-1
0.267

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.267

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.266

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CC(=O)CCN(C(=O)N(C)c1cccnc1)c1cccnc1

EMI-TUK-b780fc43-2
0.265

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.265

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1

WAR-XCH-b0339bbe-21
0.265

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O=C(c1cocn1)N(c1cccnc1)c1ncc(Oc2ccccc2)[nH]1

IAN-BAS-a5a0ad12-1
0.265

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.264

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.263

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1

CHR-SOS-70e4c98a-11
0.263

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.263

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.261

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.261

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.260

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O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl

JAN-GHE-76def03c-2
0.260

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.259

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.259

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CCOCC1)c1cccnc1

MAK-UNK-d508046f-14
0.259

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NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.258

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COc1cccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)c1

JAN-GHE-76def03c-3
0.257

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O=C1CC2(CCOC2)C(C(=O)Nc2cccnc2)CN1

MAR-TRE-2fd8122f-38
0.255

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.255

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.253

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.253

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CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1
0.253

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O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.252

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O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.250

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O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-5
0.250

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Cc1ccc(N(C(=O)N(CC(=O)CCl)c2cccnc2)c2cccc(Cl)c2)s1

SEA-TRI-8ad086cf-1
0.250

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O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.250

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1

PRA-FNM-00b4ace8-1
0.250

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CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-3
0.250

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.250

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O=C(CCl)N1C2CC(c3ccccc3)(c3ccccc32)C1Cc1cccnc1

MAK-UNK-ec98eaf6-26
0.248

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.248

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.247

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.247

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.247

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COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.245

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.245

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1

SIM-SYN-a98e6a07-1
0.245

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.245

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O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1

NAU-LAT-445f63e5-7
0.245

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.245

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.245

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.244

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.244

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.244

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CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-7
0.243

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Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11
0.243

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.243

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.242

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.242

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.242

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CN(C)C(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CCC1

MAK-UNK-d508046f-6
0.241

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOCCOC1CNC1)c1cccnc1

MAK-UNK-d508046f-8
0.241

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c1cncc(N2CCC3(CCOC3)C2)c1

SAN-PRI-c9355cc8-2
0.241

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.241

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COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1Cl

JAN-GHE-76def03c-1
0.241

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.240

View
O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.240

View
O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.240

View
CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.239

View
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl

MAR-TRE-6a44bbf2-80
0.239

View
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-70e4c98a-12
0.238

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.238

View
O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.238

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CNc2ccccc21)c1cccnc1

MAK-UNK-d508046f-10
0.238

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O=C(Nc1cncc2ccccc12)C1(COc2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-13
0.237

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.237

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COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

MAR-TRE-b77b7921-85
0.237

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CC(C)(C)OC(=O)N(C(=O)N(c1ccccc1)c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-34
0.237

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1

MED-UNK-40f14d64-1
0.237

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.237

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Discussion:

Contributor: Benjamin Merget and Ian Craig, BASF SE - Fri, 24 Apr 2020 14:16:10 +0000