Molecule Details

KTA-UNK-ec872bc6-2 View Submission
O=c1c(-c2ccccc2)coc2ccccc12
Molecular Properties
SMILES:
O=c1c(-c2ccccc2)coc2ccccc12
MW: 222.07
Fraction sp3: 0.0
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 3.46
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine Extended REAL: s_271570____9007430____17541486
Mcule: MCULE-2586547916
MolPort: MolPort-005-934-033

Filter14_thio_oxopyrylium_salt

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.611

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

DUA-UNK-53ce8530-1
0.355

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

KTA-UNK-ec872bc6-3
0.355

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O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1

MAT-POS-ea426761-17
0.286

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

KTA-UNK-ec872bc6-6
0.273

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

MAR-TRE-fffca54f-64
0.273

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.260

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

PET-UNK-e8933450-2
0.253

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O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.253

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O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.237

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CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1

NAU-LAT-ec9c7557-1
0.237

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O=c1c(O)c(-c2cc(OCc3ccccc3)ccc2OCc2ccccc2)oc2ccccc12

MAR-UNI-c84db004-18
0.230

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COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-27
0.229

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.225

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.222

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O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12

LYN-UNI-0d9431a4-5
0.221

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O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

LYN-UNI-7bb260d6-7
0.214

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O=c1cc(-c2ccccc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-5
0.214

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O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.212

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COC(=O)/C=C1\SC(c2ccccc2)=NC1=O

MAT-POS-ea426761-7
0.211

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.211

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COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.209

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Cc1c(-c2ccccc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-14
0.207

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COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.205

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2coc3ccccc23)cc1

ALP-POS-02c6a514-19
0.202

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.200

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O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-7bb260d6-14
0.200

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CN(C)Cc1c[nH]c2c(-c3ccccc3)cc(F)cc12

DAR-DIA-eace69ff-32
0.197

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O=C(NCc1coc2ccccc12)C1CCc2nnc(-c3ccc(O)cc3)n2C1

ERI-BAS-37e2bb46-1
0.196

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-39
0.195

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.195

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O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-48
0.194

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.193

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.193

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

EDJ-MED-3c65e9ce-3
0.193

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O=c1c2cc(-c3ccccc3)sc2nc(O)n1-c1cccc(Cl)c1

HAO-BIO-c9aafde3-11
0.193

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C[C@H]1COc2c(-c3ccccc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-9
0.192

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O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.190

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CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.189

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COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.188

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O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.188

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.186

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Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-21
0.185

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.184

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.183

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.183

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.183

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.183

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.181

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.181

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O=c1[nH]nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-51
0.181

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.180

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.179

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.179

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NC(=O)Cc1ccccc1NC(=O)COc1ccccc1-c1ccccc1

AAR-UNI-c25c2f1e-77
0.179

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CC(C)N(Cc1ccc(-c2ccccc2)s1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-16
0.178

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.177

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CC(C)=CCc1c(O)c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)OC(C(C)(C)O)C2

VIC-UNK-b812fd5a-5
0.177

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-b0bc6a46-3
0.177

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-02c6a514-3
0.177

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CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.176

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.176

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.175

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1

DAR-DIA-48c639f7-1
0.174

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NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1

WAR-XCH-b6889685-50
0.174

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.174

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.174

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.174

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O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4
0.173

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.173

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21

DAR-DIA-53551c05-2
0.172

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CC(C)Cn1cc(NC(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-9
0.172

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CN1CCn2c(cc(C3=CC(=O)CO3)c(-c3coc4ncccc34)c2=O)C1

AVI-UNI-cf069e49-1
0.172

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.171

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.171

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.171

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.171

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-1
0.171

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O=C(Cn1ccc(=O)[nH]c1=O)OCc1ccc(-c2ccccc2)cc1

RED-RED-10c9212c-17
0.171

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.170

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.170

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CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.170

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.170

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Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12

BRU-UNI-248b30bc-31
0.170

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.170

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.170

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.169

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.169

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Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C

MAR-TRE-ebcc4ad6-44
0.169

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

STE-DES-31efaedb-1
0.169

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O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1ccccc1

MAT-UCB-70f7c0f7-5
0.168

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-54
0.168

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-54
0.168

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-107
0.168

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COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1

MAR-UNI-c84db004-20
0.168

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CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-af71705c-2
0.168

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-2
0.168

View
Cc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)cc1

TER-UNK-b9d4d16f-1
0.168

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Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O

MAT-POS-b5746674-35
0.167

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O=C(Nc1cccnc1)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(-c2ccccc2)c1

ALP-POS-ddb41b15-5
0.167

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Discussion:

Contributor: K. Takahashi - Sun, 17 May 2020 07:17:10 +0000