Molecule Details

KTA-UNK-dac325de-2 View Submission
c1ccc2[nH]ccc2c1
Molecular Properties
SMILES:
c1ccc2[nH]ccc2c1
MW: 117.151
Fraction sp3: 0.0
HBA: 0
HBD: 1
Rotatable Bonds: 0
TPSA: 15.79
cLogP: 2.1679
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z3371365238
Mcule: MCULE-9442796928
MolPort: MolPort-001-738-532

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.327

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.269

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c1coc(CC2CN(Cc3cc4ccccc4[nH]3)C2)c1

JAR-KUA-672ec752-8
0.227

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.226

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1

OLE-CAR-5b17bec5-3
0.219

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O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.218

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.214

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.214

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.211

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O=C(Nc1cccc2cc[nH]c12)c1cccc2[nH]c(=O)oc12

WIL-UNI-d4749f31-38
0.205

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Clc1cncc(CCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-7
0.203

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.203

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O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-6
0.203

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O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1

WIL-UNI-d4749f31-18
0.203

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.200

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.200

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.200

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NC(CO)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-18
0.200

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NCC(c1c[nH]c2ccccc12)C(CN)c1c[nH]c2ccccc12

BUT-SEX-9e782cc8-1
0.196

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc4cc[nH]c4c3)s2)CC1

NIM-UNI-05f93fcc-4
0.195

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.192

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Clc1cc(OCc2cccc3[nH]ccc23)c2cn[nH]c2c1

RYA-MOD-343ecd80-4
0.192

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.190

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.190

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.190

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Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21

STE-DES-31efaedb-1
0.190

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O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cc(=O)[nH]c2ccccc12

NAU-LAT-30527ac5-3
0.190

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FC(F)(F)c1nnc2n1CCN(Cc1cccc3[nH]ccc13)C2

RYA-MOD-343ecd80-6
0.187

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.187

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

JOH-UNI-0304dea8-1
0.186

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CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.185

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.185

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.185

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O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-7
0.185

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COC1(C(=O)O)OC(Oc2ccc3cc[nH]c3c2)C(O)C(O)(CCNC(C)=O)C1O

JOH-MSK-a63bdd1d-3
0.184

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O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.182

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C=CC(=O)N(c1ccc2cc[nH]c2c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-68
0.181

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.180

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NC(/C=C/S(=O)(=O)Nc1c[nH]cn1)Cc1ccc2cc[nH]c2c1

STE-LAU-c06d08a8-1
0.179

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.179

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Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.179

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Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.179

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.178

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O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.178

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.178

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.177

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CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2

MAR-TRE-fffca54f-90
0.176

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.176

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O=C(c1ccccc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-6
0.176

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-17
0.176

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.176

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OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-1
0.176

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O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.176

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O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.176

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

ALP-POS-c59291d4-5
0.174

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[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-2
0.174

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

NAU-LAT-356bd3c2-3
0.174

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

NAU-LAT-356bd3c2-1
0.174

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

BEN-DND-7e92b6ca-7
0.173

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O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-3
0.173

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.172

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O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.172

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O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.171

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

JON-UIO-56032f80-3
0.171

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O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.171

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

JOH-UNI-0304dea8-2
0.171

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O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-4
0.171

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Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12

GAB-REV-70cc3ca5-6
0.171

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.170

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.169

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.169

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

MAT-POS-916a2c5a-4
0.169

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O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.169

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1

WAR-XCH-b6889685-28
0.169

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

EDJ-MED-78f964c8-1
0.169

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O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12

KRI-MAR-d2e3ef86-12
0.169

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.167

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O=c1[nH]cc(-c2ccccc2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-2
0.167

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc[nH]c12

JIN-POS-6dc588a4-14
0.167

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NCC1OC(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-5
0.167

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O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.167

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.167

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.165

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O=C(COC(=O)C1(c2ccccc2)CCC1)c1c[nH]c2ccccc12

RED-RED-10c9212c-9
0.164

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.164

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

JOH-UNI-7a6e29a5-5
0.164

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.164

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.164

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.164

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Clc1cncc(COc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-3
0.164

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.164

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O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.164

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.164

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.164

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.164

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.163

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O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.163

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O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cncc2ccccc12

NAU-LAT-30527ac5-1
0.163

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Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-4
0.163

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Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

MAT-POS-916a2c5a-3
0.163

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Discussion:

Contributor: K. Takahashi - Mon, 13 Apr 2020 05:35:45 +0000