Molecule Details

MAR-UCB-195bc32d-1 View Submission
O=NN(CCCl)C(=O)NC1C(O)CCCC1O
Molecular Properties
SMILES:
O=NN(CCCl)C(=O)NC1C(O)CCCC1O
MW: 265.08
Fraction sp3: 0.89
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 102.23
cLogP: 0.19
Covalent Warhead: ✗
Covalent Fragment: ✗

N-nitroso

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Nitroso compounds

Filter1_2_halo_ether

Filter11_nitrosamin

Filter12_nitroso

Filter84_nitrogen_mustard

mustards

acyl hydrazine

nitroso

Alkyl Halide

nitrosamine

COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O

MAR-UCB-195bc32d-2
0.314

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

MAR-UCB-195bc32d-24
0.296

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.236

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.235

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.229

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.220

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.218

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21

MIC-UNK-8373f97b-5
0.218

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.211

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.208

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.206

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.203

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O=C(CCl)N1CCCC2CCCCC21

MAK-UNK-f983951f-12
0.203

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-18
0.200

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCCC21

MIC-UNK-8373f97b-4
0.200

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

MIC-UNK-4c7b8ba7-1
0.197

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CC(N)C(=O)NC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-6
0.197

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O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.197

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CC(C)NC(=O)N(C)CCN(C)C(=O)CCl

VIK-SYN-9a3d118a-7
0.197

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O=C(CCl)NC(=O)NC1CC1

MAK-UNK-f983951f-24
0.196

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.195

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.194

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.194

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.194

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.190

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CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.190

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

SID-ELM-8b394441-18
0.190

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.188

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O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-29
0.188

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O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.188

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.187

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.187

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.187

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CS(=O)(=O)N(CN(C(=O)NC1C=NCCC1)C1CCCCC1)C1C=CC=C1

AND-WAB-7d3788f1-1
0.186

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O=C1CN(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-5
0.185

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.184

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

MIC-UNK-4c7b8ba7-2
0.184

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

SEL-UNI-8426c22c-3
0.183

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.183

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O=C(Nc1ncns1)[C@@H]1CCCc2ccc(Cl)cc21

PET-UNK-158bee2a-8
0.183

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

SID-ELM-8b394441-21
0.183

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.183

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.183

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

MIC-UNK-42806bd5-4
0.181

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O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21

JUL-TUD-06b2044f-32
0.181

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-23
0.181

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.181

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.181

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O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1

NIM-UNI-310206f0-8
0.179

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.179

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O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCC2C1

MIC-UNK-cdc2493e-4
0.179

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O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-31
0.179

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.178

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.178

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NC3CCCC3)cc2F)CC1

NIM-UNI-310206f0-63
0.178

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O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.178

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

ALP-POS-8b8a49e1-2
0.178

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-1
0.178

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O

MAC-MCD-4707377b-1
0.177

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.177

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCOC1

PET-UNK-f92d7c0c-7
0.177

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O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.177

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.176

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)C(=O)N1

MIC-UNK-fc94cdb5-2
0.176

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-20
0.176

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O=C(CCl)N1CC2CC1C(N(CC1CCCCC1)C1CCC(O)CC1)C2

MAK-UNK-5d2caa6f-8
0.176

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.176

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O=C(O)C1CCCC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-91
0.176

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.175

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-4
0.175

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O=C(NC1CCCC(C2CCCCC2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-1
0.175

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6
0.175

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

RUB-POS-1325a9ea-16
0.175

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.175

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.175

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc[nH]c(=O)c1

ALP-POS-64a6e87e-1
0.174

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O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-32
0.174

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CC(C)C[C@@H]1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-45
0.174

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.174

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.174

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O=C1NC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-3
0.174

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.174

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Cc1cc(CN(CCS(=O)(=O)C2CCCCC2)C(=O)N[C@H]2C[C@@H]2CCCCl)no1

ALI-DIA-59c2fdb0-1
0.173

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.173

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.173

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.173

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O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-1
0.173

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-12
0.172

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O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.172

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.172

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-ffc90da7-2
0.172

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.172

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O=C(Nc1cnnn1C1CC1)N[C@H]1CCCOc2cc(Cl)ccc21

JAG-UCB-c61058a9-25
0.172

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O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-a38d41be-1
0.172

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CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.171

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.171

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.171

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.170

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O=C(N[C@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

EDG-MED-fe7487f8-15
0.170

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CN(Cc1cc(CC2C(O)CCCN2Cc2ccccc2)on1)C(=O)NC1CC1

IFT-SAT-023cfffe-1
0.170

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000