Molecule Details

O=S1(=O)CCN(Cc2ccco2)CC1
Made Check Availability on Manifold
Molecular Properties
SMILES:
O=S1(=O)CCN(Cc2ccco2)CC1
MW: 215.06
Fraction sp3: 0.56
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 50.52
cLogP: 0.51
Covalent Warhead:
Covalent Fragment:
Order Status
Shipped: 2021-04-16

O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.509

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.403

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Cl[Au+]=c1n(Cc2ccco2)ccn1Cc1ccco1

MAR-TRE-d3c2bf0e-41
0.333

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O=c1[nH]c2cccnc2c(=O)n1Cc1ccco1

MAR-TRE-7f7bb9f0-35
0.271

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.260

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.260

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.260

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.250

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.246

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.242

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.242

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c1coc(CC2CN(Cc3cc4ccccc4[nH]3)C2)c1

JAR-KUA-672ec752-8
0.240

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[O-][S+](Cc1ccco1)SCc1ccco1

TIA-UNK-70c9651e-1
0.237

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O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O

KEI-TRE-d5e2018a-83
0.235

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.235

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.230

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.227

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.227

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.227

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O=C(CCc1ccco1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-33
0.225

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OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-89
0.221

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O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8
0.221

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O=C(Cn1ncn2nccc2c1=O)N(Cc1ccco1)c1ccccc1

UNK-UNK-2ede4078-49
0.220

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Fc1cccc(CNCc2ccco2)c1

AAR-POS-0daf6b7e-36
0.219

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.218

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.218

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.217

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O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.217

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Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1

MAR-TRE-3e4e6814-13
0.215

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O=C(CSc1ccccn1)N(c1ccco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-5
0.214

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O=C1C(N(Cc2ccc(Cl)c(Cl)c2)Cc2ccco2)CCN1Cc1ccccc1

JUL-TUD-06b2044f-142
0.213

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O=C1CC(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CN1

MAR-TRE-fd17a9b8-21
0.213

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.213

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.212

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.212

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O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.212

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.211

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.211

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.211

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.211

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Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1

UNK-UNK-2ede4078-2
0.211

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NS(=O)(=O)c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)co1

JAR-KUA-41bd5a3d-2
0.211

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O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-24
0.209

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O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.207

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.206

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N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.206

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.206

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.206

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O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.205

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O=C1/C(=C/c2ccco2)CCC/C1=C\c1ccco1

GUZ-UNI-5a173832-2
0.203

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O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1

AAR-POS-fca48359-14
0.203

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.203

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.203

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.203

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.203

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O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl

MAR-TRE-4b834d9a-1
0.202

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.200

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.200

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.200

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O=C(O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-3
0.200

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.198

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.198

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

UNK-UNK-2ede4078-36
0.198

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.197

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.197

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.197

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O=C(SCF)C1CCN(C(=O)c2ccco2)CC1

GIA-UNK-995df016-11
0.197

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CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-11
0.195

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-42
0.195

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.194

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.194

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.194

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.194

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CC1CN(C(=O)Cc2ccco2)C(C)CN1CCc1cc(F)c(F)cc1F

JUL-TUD-06b2044f-122
0.193

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.193

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.193

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.193

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CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10
0.192

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O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1

NIM-UNI-13494739-10
0.192

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.192

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.191

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.191

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.191

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.191

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.191

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O=S(=O)(c1ccccc1)N1CCN(CC2CO2)CC1

PEI-IMP-3d837503-5
0.191

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.191

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.190

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Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21

MAR-TRE-67513f76-18
0.190

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.190

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CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.190

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.190

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O=c1cc(-c2ccco2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-12
0.190

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.190

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.189

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.189

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CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-65
0.189

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Fc1cc(CNCc2ccco2)cc(-c2cncc(N3CCC4(CCOC4)C3)n2)c1

RAF-UNK-26121f85-3
0.189

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CS1(=O)=CCC=C1CN(C(N)=O)c1ccccc1

JAL-FNM-0d3e14c0-1
0.188

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

AAR-POS-0daf6b7e-5
0.188

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Discussion: