Molecule Details

ABI-SAT-aa268ad7-1 View Submission
N#Cc1c[nH]c2ccc(C(F)(F)F)cc12
Molecular Properties
SMILES:
N#Cc1c[nH]c2ccc(C(F)(F)F)cc12
MW: 210.04
Fraction sp3: 0.1
HBA: 1
HBD: 1
Rotatable Bonds: 0
TPSA: 39.58
cLogP: 3.06
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: FCH2284318

N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.574

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N#Cc1c[nH]c2ccc(CF)cc12

ABI-SAT-aa268ad7-2
0.500

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N#Cc1c[nH]c2cc(C(=O)O)c(F)cc12

ABI-SAT-aa268ad7-3
0.350

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N#Cc1c[nH]c2cc(C(N)=O)c(F)cc12

ABI-SAT-aa268ad7-4
0.344

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N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.267

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.234

View
CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.222

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.213

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.213

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.213

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.212

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.212

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N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1

FAR-UNI-736b943a-9
0.207

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.206

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C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1

JAN-GHE-c863d918-1
0.198

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.197

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-58
0.195

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.194

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CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.192

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O=C(Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1)Nc1cccnc1

MAK-UNK-37f1d6fa-7
0.192

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

LYN-UNI-b265e4fd-10
0.192

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.190

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.190

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O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.190

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.189

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.189

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O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-3
0.189

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FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.187

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.187

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CN1CCN(CCC(=O)c2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)CC1

SKY-OHS-b36f3c04-1
0.186

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

ABI-SAT-aa268ad7-6
0.185

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O=C(C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)c1c[nH]c2cnccc12

CAR-INS-33b3c115-1
0.183

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.182

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

MAK-UNK-be5ffcbc-8
0.182

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COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.179

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O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)nc1

MAK-UNK-37f1d6fa-2
0.179

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COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.176

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Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12

MAR-TRE-fffca54f-13
0.176

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O=C(O)c1c[nH]c2cc(F)ccc2c1=O

DEN-EUR-293438d2-1
0.176

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-4
0.176

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.176

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NCCC(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-8
0.175

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.174

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CN(C)CCc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-5
0.173

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Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.173

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

NAU-LAT-81109c57-1
0.173

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O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-32
0.173

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.172

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O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-10
0.172

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.172

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.172

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CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.171

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CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.171

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.171

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O=C(NS(=O)(=O)c1c[nH]c2cc(Cl)ccc12)c1cncnc1

MAR-TRE-a9136c7b-90
0.171

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.170

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CCNc1cc(NCc2ccc3[nH]ncc3c2)c(C#N)cn1

GAB-REV-df64cf17-5
0.170

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.170

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.169

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.169

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.169

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-13
0.168

View
COc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-b265e4fd-6
0.167

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.167

View
O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.167

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.167

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

TOM-OIS-cbf37265-2
0.167

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

LON-WEI-b8d98729-34
0.167

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.167

View
O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.167

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

ANT-OPE-47f3bb65-1
0.167

View
O=C(Nc1cccnc1)Nc1cccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-6
0.165

View
CNCc1cc(-c2ccccc2F)n(Cc2c[nH]c3c(C#N)cnn3c2=O)c1

MAK-UNK-0955449e-27
0.165

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)CC1

MAT-POS-590ac91e-61
0.165

View
N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.165

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.165

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-2
0.165

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-1
0.165

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C=Cc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-c2dd631d-13
0.165

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.164

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NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.164

View
O=c1cc(C(F)(F)F)oc2cc(F)ccc12

LYN-UNI-7bb260d6-13
0.164

View
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-5
0.163

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1

MAT-POS-590ac91e-62
0.163

View
C=CC(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccc(C(C)(C)O)cc2Cl)C1

RAV-REL-e0cd5b56-3
0.163

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CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33
0.163

View
N#Cc1cncc(C(=O)CS(=O)(=O)Cc2ncc(C(F)(F)F)[nH]2)c1

ABI-SAT-a53b70f8-3
0.163

View
O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.163

View
CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.163

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.163

View
N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1

JOH-MSK-1fa17de7-1
0.162

View
O=C(Nc1cccc2nccnc12)c1c[nH]c2cc([N+](=O)[O-])ccc12

WIL-UNI-d4749f31-23
0.161

View
O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.161

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O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-75
0.161

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CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

TOM-OIS-cbf37265-3
0.161

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CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12

MAR-TRE-66ac689e-52
0.161

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.160

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.160

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

NIL-NON-a189c016-1
0.160

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.160

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Discussion:

Contributor: Abintha, SATEC - Thu, 28 May 2020 15:07:08 +0000