Molecule Details

ALE-WAB-91866d3a-3 View Submission
CC1CC(CNC(=O)CN2CCCC(Br)C2)NO1
Molecular Properties
SMILES:
CC1CC(CNC(=O)CN2CCCC(Br)C2)NO1
MW: 319.09
Fraction sp3: 0.92
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 53.6
cLogP: 0.64
Covalent Warhead: ✗
Covalent Fragment: ✗

secondary_halide_sulfate

Filter1_2_halo_ether

Filter9_metal

Filter75_alkyl_Br_I

Filter84_nitrogen_mustard

Alkyl Halide

CC1CC(CNC(=O)CN2CCCC(Cl)C2)NO1

ALE-WAB-91866d3a-2
0.708

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.697

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CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.225

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.222

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

MAR-TRE-fffca54f-67
0.217

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2

JOH-MSK-ec639444-4
0.217

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.216

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CC1CC(CN(C)C(=O)NC2CC2C(C)C2NC3CN(CCN3C3CCC(S(C)(=O)=O)CC3)N2)NO1

ALI-UNA-2b043f64-1
0.211

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.211

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CCN1CCC[C@H]1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-67513f76-91
0.210

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.209

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.205

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.204

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.204

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.204

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CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.202

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Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.198

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.197

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.195

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.195

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

MAR-TRE-e86a56b5-57
0.193

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.193

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.191

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.191

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.191

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.190

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.190

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CCC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-8190bb11-61
0.190

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.189

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O=C(CCl)NCC(=O)N1CCCC1

SAD-SAT-65574d3f-7
0.189

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.189

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

BEN-DND-6de5dfa0-19
0.189

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Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

NJA-MAN-b8640440-2
0.189

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CCc1nnc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc3n12

MAR-TRE-7f7bb9f0-34
0.188

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

MAR-TRE-6a44bbf2-56
0.188

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.187

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.186

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.185

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.185

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.185

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.184

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.184

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.183

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.183

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.181

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CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.181

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.181

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.181

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.181

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Cc1ccc(-n2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc32)cc1

MAR-TRE-3e4e6814-60
0.180

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.180

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.180

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.179

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.179

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.179

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.179

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.179

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.179

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.179

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.179

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CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-b93289a4-4
0.178

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O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-26
0.178

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)NCc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-9
0.178

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CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1

UNK-CYC-68f84b31-27
0.178

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Cc1ccc(NC(=O)CN2Cc3ccccc3C(c3ccccc3)C2)cc1N1CCCC1=O

JAR-IMP-ed466bb3-5
0.178

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

BEN-DND-6de5dfa0-18
0.178

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Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.178

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.178

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Cc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-16
0.178

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.177

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C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-13
0.176

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.176

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CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.176

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O=C(CCl)NCC(=O)C1CCCN1C(=O)C1CCCCC1

GIA-UNK-d2defdc3-8
0.176

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

MAK-UNK-176ca439-1
0.176

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C=CC(=O)NCC1CN2CCCCC2CO1

DAV-IMP-59dd6621-20
0.176

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.175

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

HEI-REL-0c990a45-2
0.175

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.175

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CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C

UNK-CYC-68f84b31-16
0.175

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Cc1nnc2c(=O)n(CC(=O)NCC3CC3)c3cccnc3n12

MAR-TRE-4b834d9a-84
0.175

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O=C(CN1CCOCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-7
0.175

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CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.175

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

MAK-UNK-3f402c2b-28
0.174

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

LIZ-THE-60d741c6-1
0.174

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.174

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.174

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.174

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.174

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.174

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

EDJ-MED-3c65e9ce-3
0.173

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.173

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1

UNK-CYC-68f84b31-86
0.173

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C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1

MAR-TRE-74c6519b-93
0.173

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.173

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.172

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

MAR-TRE-67513f76-90
0.172

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.172

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C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1

DAV-IMP-59dd6621-5
0.172

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.172

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Discussion:

Contributor: Alexandru Mircea Rotaru, Wabash College - Thu, 09 Dec 2021 15:42:22 +0000