Molecule Details

BUT-SEX-9e782cc8-4 View Submission
C1CN[C@H](C2=NC([C@@H]3CCCN3)=N2)C1
Molecular Properties
SMILES:
C1CN[C@H](C2=NC([C@@H]3CCCN3)=N2)C1
MW: 192.14
Fraction sp3: 0.8
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 48.78
cLogP: 0.3
Covalent Warhead: ✗
Covalent Fragment: ✗

O=S(=O)(NC1CCCCCC1)c1ccsc1-c1nc(C2CCCN2)no1

KUS-THE-322b9b63-20
0.200

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O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1

MAR-TRE-67513f76-46
0.177

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.175

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.172

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C[C@H]1NCCCC1c1ccnc(CC#N)c1

ABI-SAT-aa268ad7-9
0.172

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Clc1cccc([C@@H]2CCCNC2)c1

JOH-IMS-1436231f-4
0.170

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.167

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.164

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O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.158

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.155

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.152

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O=C(Nc1ccc(NC(=O)[C@@H]2CCCCN2)cn1)C1CC1

MAR-TRE-04c86cea-85
0.152

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.150

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.150

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O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

MAR-TRE-9c797165-13
0.149

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.148

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Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-4
0.147

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O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O

MAR-TRE-fffca54f-14
0.146

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.145

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

JOH-IMS-0780e8d1-6
0.145

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.143

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.143

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Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.141

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Cn1c(O)c(C2=NNC(c3cccs3)C2)c(=O)n(C)c1=O

MAT-POS-b5746674-94
0.141

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.141

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COc1ncc(NC(=O)[C@@H]2CCCCN2)cc1C(N)=O

MAR-TRE-3e4e6814-52
0.141

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O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1

NIM-UNI-13494739-9
0.141

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O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.139

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.139

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.139

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.138

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O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl

DAV-CRI-0207e898-1
0.138

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-20
0.137

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-2
0.137

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.137

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-14
0.137

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.137

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.136

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Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.136

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

MAR-TRE-f5c2d31c-93
0.135

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O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1

MAR-TRE-4f781e27-64
0.134

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.134

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-10
0.133

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C1CCCN(C2CCNCC2)CC1

JOH-IMS-7e73aedd-6
0.133

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O=c1[nH]c(=O)n(C2CCC(COc3csc(CCl)n3)O2)cc1F

MAR-TRE-36bf7dba-18
0.133

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O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-82e3a7c7-2
0.133

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O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-c7881798-3
0.133

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.132

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.132

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OCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-80
0.131

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.131

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O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-81
0.131

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O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1

MAR-TRE-4f781e27-90
0.130

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.130

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.130

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COCc1nc2c(NC(=O)[C@@H]3CCCO3)cccn2n1

MAR-TRE-7f7bb9f0-32
0.130

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ClCc1ncc(N2CCC(C3CCNCC3)CC2)[nH]1

MAR-TRE-87acfbcc-43
0.129

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.129

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.129

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.129

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C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.129

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O=C(Nc1cncc2ccccc12)[C@]1(OCCn2cc(C3CCCN3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-58
0.128

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.127

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O=C(CC1CCCCC1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-13
0.125

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.125

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.125

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.125

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.125

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O=C(NCC1CCC(c2ncn[nH]2)O1)c1cncnc1

MAR-TRE-e82e6c98-61
0.125

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.125

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Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-10
0.124

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Cc1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=Nc3ccccc3N2)cc1

BRU-UNI-248b30bc-37
0.123

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O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.123

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-20
0.123

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-25
0.123

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.123

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.123

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COCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-60
0.123

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.123

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.123

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O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.123

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.123

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O=C(Nc1cccc2cnccc12)C1CCCc2[nH]ncc21

UNK-UNK-2ede4078-56
0.122

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Cc1cn(C2CCC(COc3csc(CCl)n3)O2)c(=O)[nH]c1=O

MAR-TRE-36bf7dba-24
0.122

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O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.122

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.122

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Clc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1

JAR-KUA-8c13982c-11
0.122

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.122

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.122

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O=C(NC(=O)C1CCCN1C(=O)C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-30
0.122

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COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O

MAR-TRE-67513f76-57
0.122

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.122

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.121

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.121

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.121

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.121

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.121

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O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.120

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OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1

SAL-INS-3161d1be-4
0.120

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CC(C)(C)c1ccc(N(C(=O)C2CCCN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-51
0.120

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Discussion:

Contributor: Buty Y., S. Exan - Wed, 20 Apr 2022 07:45:38 +0000