Molecule Details

RAF-POL-950dada1-7 View Submission
O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12
Molecular Properties
SMILES:
O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12
MW: 242.282
Fraction sp3: 0.46
HBA: 4
HBD: 1
Rotatable Bonds: 1
TPSA: 61.88
cLogP: 1.6582
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketones

Ketone

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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c1nc(N2CCC(Cc3nc(C4CCCCC4)no3)CC2)c2cc[nH]c2n1

COM-UCB-1ef4e90e-9
0.319

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O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1

COM-UCB-1ef4e90e-22
0.301

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CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1

MAR-TRE-fffca54f-42
0.294

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Cc1ccncc1N1C(=O)Cc2ccc(NC(=O)c3ncnc4[nH]ccc34)cc21

VLA-UCB-00f2c2b3-6
0.265

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.236

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Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-4
0.214

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c1ccc(COc2ccc(-c3noc(-c4ncnc5[nH]ccc45)n3)cc2)cc1

COM-UCB-8c7d23dc-9
0.212

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O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.209

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.207

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc[nH]c(=O)c1

ALP-POS-64a6e87e-1
0.207

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CC1(C)CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1N

MAR-TRE-3159af1a-89
0.200

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O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-1ef4e90e-23
0.200

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Cc1ccc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-6
0.196

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2

MAR-TRE-3159af1a-86
0.196

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Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.195

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.194

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O=C1CCCN1Cc1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-8c7d23dc-14
0.193

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.192

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NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-79
0.191

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CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-2baeb60f-1
0.190

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CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-d55a3c2e-1
0.190

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O=C(Nc1ccc2c(=O)cc[nH]c2c1)c1ccc2ccncc2c1

WIL-UNI-d4749f31-2
0.189

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.189

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O=C(CCC1CC(F)C(=O)N1)Cc1c[nH]c2ncncc12

LEO-EVO-0d2ed6fc-1
0.189

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O=C1NC(C2CC2C(=O)Nc2c[nH]c3ncncc23)CC1F

LEO-EVO-0d2ed6fc-7
0.189

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.188

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O=C(Nc1ncn(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-15
0.188

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CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.187

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CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-62
0.186

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O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16
0.186

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O=C1C(Nc2ncnc3[nH]cnc23)CCN1Cc1ccccc1

COM-UCB-8c7d23dc-6
0.186

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O=C(Nc1ncn(C2CC2)n1)N[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-26
0.184

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C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-62
0.184

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CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-36
0.183

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.183

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NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-87
0.182

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Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.181

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-9
0.180

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-39
0.180

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Cc1cn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-44
0.180

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O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1

NIC-BIO-25446079-1
0.180

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.179

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1

MAR-TRE-3e4e6814-53
0.179

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CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1

BAR-COM-4e090d3a-53
0.179

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O=S(=O)(c1c[nH]c2ncccc12)N1CCN(C2CCNC2)CC1

MAR-TRE-3159af1a-31
0.179

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O=C(Nc1cccnc1-n1cccn1)c1ccn([C@H]2CCCNC2)n1

MAR-TRE-7f7bb9f0-59
0.178

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CC(C)(C)C(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-67
0.177

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O=c1[nH]nc(SC2c3ccccc3-c3ccccc32)n1C1CC1

KRI-MAR-d2e3ef86-18
0.176

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.176

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Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-73
0.176

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O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1

MAR-TRE-9d18ae8c-38
0.176

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.176

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.176

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.176

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.176

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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.176

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.175

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.175

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.175

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Nc1ccc(NC(=O)[C@@H]2CCCN2c2ncnc3sccc23)cn1

MAR-TRE-d0525fbf-50
0.175

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O=C(Cn1cn[nH]c1=O)NC1CCCCCC1c1ccccc1C(F)(F)F

RED-RED-10c9212c-39
0.175

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.174

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CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-39
0.174

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.174

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.174

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.173

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NCCNC(=O)C1CCCN(C(=O)Cc2c[nH]c3ncccc23)C1

MAR-TRE-3159af1a-70
0.173

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Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44
0.173

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.172

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CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.172

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CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

MAR-TRE-3159af1a-48
0.172

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C#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-1
0.172

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COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-69
0.172

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Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.172

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.172

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.172

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CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84
0.172

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Cc1cnc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-12
0.172

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O=C(NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21)c1cncnc1

MAR-TRE-8190bb11-16
0.171

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.171

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.170

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.170

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.170

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21

RAL-THA-6ca1b233-4
0.170

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NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-26
0.170

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O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2

FRA-BIO-8bf1eac9-13
0.170

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-6423ea73-10
0.170

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-d2e6fa14-9
0.170

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O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-1
0.170

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.169

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.169

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O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.169

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.169

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.169

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.169

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.169

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O=C(NC1CCN(c2ccc(Cl)cc2F)C1=O)c1cncnc1

MAR-TRE-e82e6c98-33
0.168

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NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.168

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1

MAR-TRE-3159af1a-56
0.168

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC(NCC2CC2)CC1

MAR-TRE-3159af1a-78
0.168

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Discussion:

Contributor: Rafał Madaj, Polish Academy of Sciences - Mon, 06 Apr 2020 12:49:27 +0000