Molecule Details

MAK-UNK-194150d3-7 View Submission
O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1
Molecular Properties
SMILES:
O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1
MW: 336.46
Fraction sp3: 0.15
HBA: 3
HBD: 2
Rotatable Bonds: 7
TPSA: 41.13
cLogP: 4.009
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

het-C-het not in ring

acyclic N-C-N

geminal_amines

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.323

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.319

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O=CSCCNC(=O)CCNCCc1ccccc1

MAK-UNK-194150d3-8
0.312

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O=CNCCSCC(O)NCCc1ccccc1

MAK-UNK-194150d3-3
0.312

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O=C1CC(=O)CC([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-2
0.310

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O=C1C=CC[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1

DEM-REL-172c3d60-3
0.303

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O=C1C=CC[C@@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1

DEM-REL-172c3d60-5
0.303

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.302

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.297

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.297

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O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.292

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.288

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O=C1C=C[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)CN1

DEM-REL-172c3d60-4
0.284

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.284

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.284

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O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-22
0.283

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O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.283

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.282

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.272

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.272

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.270

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O=S(O)C(O)/C=C/CCc1ccccc1

JAY-JBL-db550ec5-2
0.270

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.270

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.267

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O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.267

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[O-][S+](CCNCCc1ccccc1)c1ccccc1O

MAK-UNK-194150d3-16
0.263

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.261

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1

JUA-UNI-bc099708-1
0.261

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.256

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.256

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O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.255

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.254

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.254

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.253

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CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.253

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.250

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

JAN-GHE-76def03c-2
0.250

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.250

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.250

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c1ccc(CCNCSc2cnccn2)cc1

MAK-UNK-194150d3-2
0.250

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.250

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.248

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-6
0.247

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-1
0.247

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.247

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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1

MAT-POS-bfefc3ea-2
0.247

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.247

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

AAR-POS-0daf6b7e-16
0.247

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CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.245

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.244

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CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.244

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.244

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CCCSCNCCc1ccccc1

MAK-UNK-194150d3-6
0.243

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NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-ASS-c8151e3f-1
0.243

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CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.242

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.242

View
O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.241

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.241

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.241

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.240

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.240

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Cc1nnc(C(N2CCC=C(F)C2)S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-3
0.240

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Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-1
0.239

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Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-5
0.239

View
O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.239

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CCC(CC)NC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1

ARI-TAT-5792557e-28
0.239

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.238

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.237

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.237

View
O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.237

View
O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.237

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.235

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O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.235

View
CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-6
0.235

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N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-4
0.235

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.234

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CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-1
0.234

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.233

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.233

View
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9950a804-1
0.233

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O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-1a622181-1
0.233

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O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1

KUS-THE-322b9b63-2
0.233

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.233

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.233

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

MAR-TRE-6a44bbf2-9
0.233

View
O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.232

View
O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.232

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.232

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O=C(CCl)N1CCN(C(c2ccccc2)C(CO)CO)CC1

GIA-UNK-20b63697-7
0.232

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.231

View
CCN1C(=O)CC(C)(C)c2cc(NC(=O)NCCc3ccccc3)ccc21

AAR-UNI-c25c2f1e-62
0.230

View
O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.230

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-4
0.229

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O=C/C=C/CCc1ccccc1

JAY-JBL-db550ec5-1
0.229

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O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.228

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.228

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.227

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.226

View
O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.226

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CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.226

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Discussion:

Contributor: Maksym Voznyy - Fri, 03 Apr 2020 05:55:01 +0000