Molecule Details

ASH-UNK-e28bb067-4 View Submission
O=C1NCO1
Molecular Properties
SMILES:
O=C1NCO1
MW: 73.02
Fraction sp3: 0.5
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 38.33
cLogP: -0.32
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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O=C1NCN1

MAK-UNK-4b073b5c-4
0.375

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.250

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.208

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.207

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.200

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.192

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O=c1nn1

MAK-UNK-4b073b5c-5
0.188

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.172

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.171

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O=c1cn1

MAK-UNK-4b073b5c-1
0.167

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.160

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.156

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.156

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.154

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CN1C(=O)N(C)C1=O

MAK-UNK-4b073b5c-10
0.150

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Cc1ccc2c(c1)OCC(=O)CO2

ANT-OPE-42b176cc-1
0.150

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.149

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.143

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.143

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.143

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O=C1NCC(CNC(=O)c2conc2CCl)O1

MAR-TRE-a78003aa-56
0.140

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O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.140

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O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.139

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Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.137

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Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-22
0.137

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.137

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CC(C)Cc1cc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)on1

MAT-POS-ea426761-64
0.136

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O=C1COc2cccnc2N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-75
0.136

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O=C1C=CC2Cc3cc4c(cc3CN12)OCO4

JOH-UNI-e19b918c-14
0.135

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CC1(c2nc(O)sc2CCl)CCOC(=O)C1

MAR-TRE-aca67d11-88
0.135

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.133

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Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=CC2=O

MAR-UNI-c84db004-17
0.132

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.132

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I

MAR-TRE-ebcc4ad6-6
0.132

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I

MAR-TRE-fffca54f-25
0.132

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-52
0.132

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.131

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.130

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O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.130

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

MAR-TRE-14ce9fd6-98
0.128

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CC(C)Cc1ccc2c(c1)OCC(=O)CO2

ANT-OPE-22dd17b6-1
0.128

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O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.127

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.127

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O=C1NCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-42806bd5-4
0.127

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O=C1OCC(c2nc(O)oc2CCl)O1

MAR-TRE-8a25d817-73
0.125

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O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.125

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NC1=CS(=O)(=O)C1

ABI-SAT-4a04da85-1
0.125

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O=C1Nc2cc(Br)ccc2C1=O

LOR-NEU-c8f11034-4
0.125

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

MAR-TRE-3724962b-7
0.125

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.125

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O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.125

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.125

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.125

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.125

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

MIC-UNK-42806bd5-3
0.123

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

ALP-POS-8b8a49e1-1
0.123

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O=CC1=CC2=CC(C3CNCCO3)=CC2=C1C1CCOC1

NYW-FNM-5d3bc4bf-1
0.123

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

AAR-POS-0daf6b7e-2
0.122

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.122

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O=c1cc(-c2ccc(F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-5
0.122

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

GUZ-UNI-5a173832-2
0.122

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C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

MAR-TRE-fffca54f-40
0.122

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

AAR-POS-fca48359-14
0.122

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.121

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.121

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CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12

MAR-TRE-fffca54f-95
0.121

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.121

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.121

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O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1

MAR-TRE-7f7bb9f0-41
0.121

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O=C(Oc1ccc2c(c1)OCC2=O)c1cccs1

MAT-POS-ea426761-16
0.121

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-4
0.121

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-8f876833-1
0.121

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1/C=C/Br

MAR-TRE-fffca54f-60
0.121

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-6
0.121

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1/C=C/Br

MAR-TRE-ebcc4ad6-18
0.121

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.120

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.120

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.120

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.120

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.120

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.120

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.120

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.120

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

JOH-UNI-27ac80fd-23
0.120

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

AAR-POS-0daf6b7e-12
0.120

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

JOH-UNI-27ac80fd-24
0.120

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C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N

MAR-TRE-3724962b-23
0.119

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O=C1N2c3cccc(c3)CN3CCC1(CC3)c1ccncc12

SAD-SAT-7d5528d9-43
0.119

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.119

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.119

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

MAR-TRE-fd17a9b8-21
0.119

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.119

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O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@H]1CCOC1

MAR-TRE-d0525fbf-88
0.118

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O=C1NCCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-4c7b8ba7-2
0.118

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Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1

JAG-UCB-ef2c0e8e-9
0.118

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.118

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O=C1COc2ccc(CC(C(F)(F)F)C(F)(F)F)cc2OC1

ANT-OPE-224c11b5-1
0.118

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.118

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O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.118

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.118

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Discussion:

Contributor: Ashvethaa Rameshkumar - Fri, 22 May 2020 21:19:08 +0000