Molecule Details

JAL-FNM-d23a1651-1 View Submission
CC(=O)CNCC1(CC2=CCNC=C2NC(N)=O)CS1
Molecular Properties
SMILES:
CC(=O)CNCC1(CC2=CCNC=C2NC(N)=O)CS1
MW: 296.13
Fraction sp3: 0.54
HBA: 5
HBD: 4
Rotatable Bonds: 7
TPSA: 96.25
cLogP: 0.08
Covalent Warhead: ✗
Covalent Fragment: ✗

CH2_S#O_3_ring

Three-membered heterocycle

Three-membered heterocycles

Ketones

Filter40_epoxide_aziridine

Filter80_Thioepoxide_aziridone

aliphatic ketone not ring and not di-carbonyl

Ketone

Long aliphatic chain

Three_Membered_Heterocycle

CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.204

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.204

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.191

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.186

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CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C

SEL-UNI-8426c22c-3
0.186

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.186

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CC(=O)N(C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C)c2)CC1)C1=CNCC=C1C

SEL-UNI-c5c112eb-2
0.183

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CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.179

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Cc1nnc(N(C(=O)Nc2cncnc2)c2cccc(Cl)c2)s1

SEA-TRI-f62e8c25-1
0.178

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CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.178

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.177

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CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.176

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.176

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CC(=O)NCc1cn(CC2(CNC(=O)c3cncnc3)CCOCC2)nn1

MAR-TRE-c317dd82-31
0.176

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.176

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CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.176

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.175

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.174

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.173

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.173

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.173

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.172

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COCc1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-47
0.171

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.170

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.170

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.170

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.170

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COC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-86
0.170

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CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCNc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-19
0.169

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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.169

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.169

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.169

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.169

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.168

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1

MAR-TRE-799db12b-38
0.168

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.168

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.168

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.168

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.168

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Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c[nH]c1=O

STU-CHA-545e7bd3-2
0.168

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CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.167

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CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.167

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1

MAR-TRE-a9136c7b-76
0.167

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.167

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.167

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CC(=O)NC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1

SAG-UNI-75aa781c-3
0.167

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CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1

SEL-UNI-cd366922-8
0.165

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.165

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CC(=O)NCCC1=CC(C=O)(CCl)c2ccc(F)cc21

ASH-SAT-43770c7d-8
0.165

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CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-6
0.165

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CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.165

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O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)s1)c1cncnc1

MAR-TRE-a9136c7b-75
0.165

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.165

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.165

View
CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl

MAK-UNK-ec98eaf6-30
0.165

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.165

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.165

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COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.165

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CC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N(C(C)=O)C3=CNCC=C3C)CC2)c1

SEL-UNI-c5c112eb-1
0.164

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.163

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.163

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CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.163

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-4f781e27-50
0.163

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CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2

MAR-TRE-6a44bbf2-60
0.163

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.163

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CCSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-40
0.162

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COCCc1cc(Br)sc1CN1CCN(C(=O)CCl)CC1

JOH-UNI-27ac80fd-39
0.162

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O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.162

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

SAD-SAT-c989feaa-3
0.162

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

JON-UNI-2a110085-6
0.162

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.162

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.161

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O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-24
0.161

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CC(=O)NCCCC(=O)NCC(=O)NCN1CCN(C(=O)CCl)CC1

MAK-UNK-176ca439-1
0.161

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.161

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.161

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CC(=O)NCc1nc(CNC(=O)c2cncnc2)cs1

MAR-TRE-be9ff7d2-1
0.161

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.161

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.160

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.160

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.160

View
CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1

AAR-UNI-c25c2f1e-18
0.160

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

SAD-SAT-c989feaa-5
0.160

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.160

View
NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1

RED-RED-10c9212c-2
0.160

View
O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.160

View
COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2

JOH-MEM-5e386bbd-2
0.160

View
COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.160

View
CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.160

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.159

View
NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.159

View
COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O

MAR-TRE-e86a56b5-34
0.159

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CC(=O)C1CNC2CN(CC(N)=O)CC2C1

LIZ-THE-60d741c6-1
0.159

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CN[SH]=C2)CC1

MAK-UNK-d4768348-2
0.159

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.159

View
O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCNc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-6
0.159

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCCCC3)cn2)c1

MAR-TRE-04c86cea-34
0.159

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-be9ff7d2-80
0.159

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-4
0.159

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COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.159

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Discussion:

Contributor: Jalayna Antoine, FNM - Tue, 06 Oct 2020 18:39:41 +0000