Molecule Details

ABI-SAT-2adc218e-2 View Submission
NC1CC1C(F)(F)F
Molecular Properties
SMILES:
NC1CC1C(F)(F)F
MW: 125.05
Fraction sp3: 1.0
HBA: 1
HBD: 1
Rotatable Bonds: 0
TPSA: 26.02
cLogP: 0.9
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-196958
Enamine SCR: Z2298098005
Mcule: MCULE-5298048445
MolPort: MolPort-004-754-252

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.300

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.250

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.200

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.174

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.172

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.172

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.167

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

ABI-SAT-4a04da85-1
0.160

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NC1C(=O)C1CO

ABI-SAT-2adc218e-6
0.154

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Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1

LON-WEI-1908424e-3
0.153

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.143

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.139

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.139

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.139

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Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.137

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.136

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.136

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O=C(CCl)N1CC2CC1CN2C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-13
0.133

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N#CC(C(F)(F)F)S(N)(=O)=O

ABI-SAT-e641dd33-2
0.133

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CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-b910b07f-1
0.132

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.130

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.130

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.128

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

EDJ-MED-305b0cb7-3
0.128

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NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-1
0.127

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COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-7
0.127

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NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-6
0.125

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.125

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CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-4
0.125

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CC(C)(O)C1COC(/C=C/c2cc(O)cc(O)c2)C(F)C1

VIT-UNK-026187e6-5
0.125

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.125

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Nc1cncc2ccncc12

EDJ-MED-305b0cb7-1
0.125

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O=S1(=O)CC(O)C1

AAR-POS-0daf6b7e-24
0.125

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N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.123

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.123

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CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-18
0.123

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.123

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.122

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.122

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

MAR-TRE-3724962b-7
0.121

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Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.120

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.120

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.120

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CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-2
0.117

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CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-8
0.117

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.115

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NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.115

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.115

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.115

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N2CC2)c1

MED-UNK-7e7dab56-3
0.115

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FC(F)(F)c1cscc1CN1CC2CC(C1)N(Cc1ccccc1)C2

JAR-KUA-8c13982c-17
0.114

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Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)no1

DAV-UNK-07f953a2-6
0.114

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O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.114

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CC(C)(O)c1ccc(CNC(=O)C2COC3CCCC(N)C3C2)cc1

CHL-FNM-edb70837-1
0.113

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.111

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Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-5
0.111

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.111

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.111

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.111

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.111

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.111

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-11
0.111

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.111

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.111

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.111

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O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.111

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C=C1C=C(F)C(C)=C2C(C)CC3C(Cl)=C4C(=C(C)C3C12)CC(O)CC4N

NIC-UNK-f488ec70-1
0.110

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O=C(c1cncc2ccccc12)C(F)(F)C1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-2
0.110

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CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-5
0.109

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)c1

MED-UNK-7e7dab56-9
0.109

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CNCc1cc(-c2ccccc2F)n(CCC2CC2C)c1

MAK-UNK-0955449e-21
0.109

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.109

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.109

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.109

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.109

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.108

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CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-10
0.108

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.108

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O=C(Nc1cncc2ccc(OC(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-2
0.107

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CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21

MAR-TRE-fffca54f-88
0.107

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.107

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-890838c9-1
0.107

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.107

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.107

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.107

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-9a85a81e-1
0.107

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.107

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O=C(Nc1cnccc1C(F)(F)F)N1CC(O)CC1c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-9
0.107

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NCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-19
0.107

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CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.106

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O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.106

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.106

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N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71
0.106

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O=C(CCl)N1CCN(C(F)(F)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-29
0.105

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CC1=CCC(C(C)(C)O)CC1

SUN-DEP-1496052a-1
0.105

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O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.105

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.104

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

SAL-INS-3161d1be-4
0.104

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.104

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

NIM-UNI-310206f0-26
0.104

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 16:58:55 +0000