Molecule Details

JAS-UND-c13ee042-5 View Submission
CN(N)C(=O)c1nc(F)cnc1O
Molecular Properties
SMILES:
CN(N)C(=O)c1nc(F)cnc1O
MW: 186.146
Fraction sp3: 0.17
HBA: 5
HBD: 2
Rotatable Bonds: 1
TPSA: 92.34
cLogP: -0.733
Covalent Warhead: ✗
Covalent Fragment: ✔️

acyl hydrazine

hydrazine

Oxygen-nitrogen single bond

α-Halogen substituted N-heterocycles

Singel acyclic N-N bonds

Filter20_hydrazine

acyl hydrazine

2-halopyridine

CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.314

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.314

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NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.264

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NC(=O)c1nc(F)cnc1OCC(=O)N1CCC(C(=O)N2CCCCC2)CC1

JON-CHE-41f76505-2
0.247

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CC(C)(C)c1nc(O)c(C(N)=O)nc1F

JAS-UND-c13ee042-3
0.246

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NC(=O)c1nc(F)c(C=O)nc1O

JAS-UND-c13ee042-4
0.228

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CNC(=O)c1ccc2cncc(N)c2c1

EDJ-MED-39aed21e-1
0.209

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NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.206

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.205

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.205

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.203

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.197

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CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-23
0.192

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CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.192

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.190

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CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.190

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-13
0.190

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CN(CCNC(=O)c1ccon1)C(=O)c1ccc(C(N)=O)nc1

WIL-UNI-1faa9b10-54
0.188

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CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.188

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CN(C=O)CC(=O)Nc1cncc2ccccc12

MAK-UNK-919546f0-5
0.187

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.183

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.182

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.181

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.177

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.177

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CN(C)CCCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-15
0.177

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.176

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.176

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.176

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.176

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.175

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.175

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.175

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N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.175

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NC(=O)NCC(N)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-52
0.174

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CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1

MAN-SYN-45e45961-7
0.173

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COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.173

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CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)c1cnn[nH]1

MAT-POS-ea426761-93
0.173

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.172

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.172

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CCCCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-54
0.171

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.171

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.171

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O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O

LON-WEI-1908424e-13
0.171

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CN(CCNC(=O)c1cocn1)C(=O)c1c[nH]c(C(N)=O)c1

WIL-UNI-1faa9b10-43
0.171

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NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.169

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.169

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.169

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CC(C)(O)c1ccc2cncc(N)c2c1

EDJ-MED-305b0cb7-3
0.169

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-bf9c9ac8-8
0.169

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CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1

VIK-SYN-9a3d118a-6
0.169

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.169

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Cc1cnc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-70
0.169

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.169

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CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12

MAN-SYN-45e45961-4
0.169

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-38
0.169

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Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

MAR-UCB-195bc32d-24
0.169

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.169

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COc1c(F)cc(CC(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-11
0.169

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COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC

JON-UNI-bb9dc649-5
0.169

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CN(C(=O)Oc1cncc(Cl)c1)C(=O)c1c(N)cnc2cncc(Cl)c12

FAW-UNI-22767737-6
0.169

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CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-3
0.169

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.169

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Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12

GAB-REV-70cc3ca5-8
0.169

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CN(C)c1ccc(N(Cc2ccc(F)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-3
0.168

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Cc1c(F)cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-4f781e27-15
0.167

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.167

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.167

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COC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(O)c(F)c1

MAR-TRE-8190bb11-76
0.167

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.167

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.167

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-36
0.167

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CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.167

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Nc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-89
0.167

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CNC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-9
0.167

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.167

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.167

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CN(CCNC(=O)c1cnco1)C(=O)c1c[nH]c(C(N)=O)c1

WIL-UNI-1faa9b10-50
0.167

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NC(CCC(=O)Nc1cccc2ccccc12)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-62
0.167

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COC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-38
0.167

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.167

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.167

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.167

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CN[C@@H](C(=O)Nc1cc(Br)cnc1O)c1cnn(C)c1

MAR-TRE-7f7bb9f0-44
0.167

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CN(C)CCCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-33
0.165

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.165

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CN(C)c1nnc(C2CC(O)C(CNC(=O)c3cncnc3)C2)[nH]1

MAR-TRE-799db12b-13
0.165

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Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)cc2F)ncn1

BEN-VAN-c986b20b-8
0.165

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Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.165

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O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-4
0.165

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Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.164

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CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.164

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O=C(O)c1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-83
0.164

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

MAR-TRE-87acfbcc-24
0.164

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.164

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.164

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CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl

YOI-UNK-97f54f0c-1
0.164

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C=CCOC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-97
0.164

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CC(=O)OCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-44
0.164

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.164

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Discussion:

Contributor: Jasper Shide, Undergraduate Biochemist - Fri, 03 Apr 2020 03:13:44 +0000