Molecule Details

SAD-SAT-edc8a235-5 View Submission
N#CCC(=O)NC1CC1
Molecular Properties
SMILES:
N#CCC(=O)NC1CC1
MW: 124.06
Fraction sp3: 0.67
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 52.89
cLogP: 0.18
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-01389
Enamine SCR: Z56837079
Mcule: MCULE-2954416399
Mcule Ultimate: RDHCFMIWCSJGJM-UHFFFAOYSA-N
MolPort: MolPort-001-008-600

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.455

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.350

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.323

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O=C(CCl)NC(=O)NC1CC1

MAK-UNK-f983951f-24
0.317

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.302

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.289

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.284

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.269

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O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.269

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.264

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.250

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N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.250

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.245

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.244

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CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.244

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.243

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.240

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N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.239

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.231

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.230

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.228

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.227

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.222

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.222

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.222

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

ALP-POS-8b8a49e1-7
0.220

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.217

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

SIM-SYN-a98e6a07-2
0.217

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.214

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CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1

SAD-SAT-cefd50cc-2
0.213

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.211

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.209

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.209

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.208

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O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1

NIC-BIO-25446079-1
0.206

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.206

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.206

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC3CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-14
0.205

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.205

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.204

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.204

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.204

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.203

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.203

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.203

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CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1

MAR-TRE-3e4e6814-82
0.203

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.203

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.203

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.203

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Cc1nnc2c(=O)n(CC(=O)NC3CC3)c3cccnc3n12

MAR-TRE-67513f76-94
0.200

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CNC(=O)N1C=C(CO)C(NCC(=O)NC2CCCC2)=CC1

JON-UNI-2a110085-6
0.200

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N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.200

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.200

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.200

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.200

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.200

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

ALP-POS-8b8a49e1-8
0.200

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.200

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.197

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O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1

COM-UCB-1ef4e90e-7
0.197

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Nc1ccc(NC(=O)c2cnn(CC(=O)NC3CCCCC3)c2)cn1

MAR-TRE-74c6519b-48
0.197

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.197

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CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.197

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.197

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CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.197

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.197

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

PET-UNK-f92d7c0c-4
0.197

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

PET-UNK-f92d7c0c-5
0.197

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.196

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.196

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.196

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O=C(CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1

EDJ-MED-54fbebd8-3
0.195

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Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1

AAR-UNI-c25c2f1e-96
0.194

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.194

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O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93
0.194

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.194

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N#CC1CC1

MAK-UNK-95198336-1
0.194

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NC3CC3)c3cccnc32)cc1

MAR-TRE-74c6519b-75
0.192

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.191

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.191

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[N+]Cc1cncc(CC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1

FRA-FAC-9ed5a63a-7
0.191

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.190

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.189

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.188

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.188

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

PET-UNK-f92d7c0c-1
0.188

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.188

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

PET-UNK-f92d7c0c-6
0.188

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O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1)NC1CC1

EDJ-MED-ede277f6-9
0.188

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.188

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.188

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Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.188

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

MIC-SGC-657978c3-8
0.188

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Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@@H]3C#N)cn2n1

MAR-TRE-fffca54f-9
0.187

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Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)cn2n1

MAR-TRE-3724962b-8
0.187

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O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.187

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.186

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CCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-45
0.186

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.185

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.185

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Discussion:

Contributor: Sadit Joarder, SATEC - Fri, 22 May 2020 15:33:13 +0000