Molecule Details

WIL-LEE-364b6ea8-10 View Submission
O=C1N=[S@@](=O)(C(=O)Oc2ccoc2)c2ccc(O)cc21
Molecular Properties
SMILES:
O=C1N=[S@@](=O)(C(=O)Oc2ccoc2)c2ccc(O)cc21
MW: 293.256
Fraction sp3: 0.0
HBA: 6
HBD: 1
Rotatable Bonds: 1
TPSA: 106.17
cLogP: 2.1649
Covalent Warhead: ✗
Covalent Fragment: ✗

thiocarbonate

thioester

Thiocarboxylic acids and their derivatives

Filter69_thio_carbonate

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN1C[C@@H](c2ccc3c(c2)C(=O)N=[S@]3(C)=O)OCCC1=O

DAV-AUT-7eb4e0c3-2
0.215

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CN1C[C@@H](c2ccc3c(c2)C(=O)N=[S@@]3(C)=O)OCCC1=O

DAV-AUT-7eb4e0c3-4
0.215

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O=C(CC(=O)C(=O)c1ccco1)NCC(=O)C(=O)C(=O)C(=O)CCCC(=O)Oc1ccoc1

WIL-LEE-364b6ea8-36
0.206

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O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1

HAO-BIO-c9aafde3-8
0.202

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C[C@H]1[C@@H](c2ccc3c(c2)C(=O)N=[S@]3(C)=O)OCCC(=O)N1C

DAV-AUT-7eb4e0c3-1
0.200

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COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.196

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

KTA-UNK-ec872bc6-3
0.195

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

DUA-UNK-53ce8530-1
0.195

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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

MAN-UNK-10ff5583-1
0.192

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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

MAR-TRE-fffca54f-12
0.192

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

MAR-UCB-195bc32d-4
0.190

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.190

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.187

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CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O

HAO-BIO-c9aafde3-5
0.186

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CC1c2cc(Cl)c(Cl)cc2C(=O)N1CC(=O)NCc1ccoc1

JUL-TUD-06b2044f-123
0.182

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O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1

MAR-TRE-8190bb11-30
0.181

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.180

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O=C(Nc1cc(O)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-54
0.180

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.179

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.179

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COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.178

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.176

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CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(O)cn2)c2cccnc2)cc1

ALP-UNI-fe744232-27
0.176

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C=C(O)C(=O)C1=CC2=C(C1)C(=O)N=[S@]2(=O)C(C)=O

WIL-LEE-364b6ea8-19
0.176

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

MAR-TRE-85681e92-45
0.175

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.174

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.173

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

MAR-UCB-195bc32d-16
0.172

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.172

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

JOH-MSK-a63bdd1d-4
0.172

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COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.172

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.172

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O=C(c1cc(F)cc(F)c1)N1CCOc2cc(O)ccc2C1

RED-RED-10c9212c-18
0.172

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

MAR-TRE-36bf7dba-75
0.172

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.171

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.171

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O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-3eeb4ea3-1
0.171

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.171

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O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-5047113b-1
0.171

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.170

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COc1cccc(NC(=O)c2conc2CCl)c1O

MAR-TRE-a78003aa-87
0.170

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

MAR-TRE-fffca54f-64
0.167

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

KTA-UNK-ec872bc6-6
0.167

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O=C(C1CCCN(c2ccncc2)C1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-6
0.165

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COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O

MAR-TRE-e86a56b5-34
0.165

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COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1

MAR-TRE-fd17a9b8-88
0.164

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O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-2
0.163

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C=C(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-9
0.163

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.163

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.163

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.162

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COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.162

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O=C(Cl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-2
0.162

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O

NEH-REV-107bcf72-4
0.161

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.161

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O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl

JUL-TUD-06b2044f-156
0.161

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.161

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N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.160

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.160

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O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12

PIF-PI_-040a338f-1
0.160

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COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.160

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O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-89
0.160

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.159

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O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1

AMI-CSI-2339ae1c-1
0.159

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.159

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O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21

MAR-TRE-fffca54f-93
0.159

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.158

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.158

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COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.158

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COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1

ALP-UNI-fe744232-23
0.157

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

BEN-DND-c852c98b-4
0.157

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O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.157

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-23
0.157

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O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O

HOL-KAN-545e4d08-1
0.157

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O=c1cc(CCCCCBr)oc2ccc(O)cc12

LYN-UNI-b265e4fd-7
0.157

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CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

MAR-TRE-ebcc4ad6-8
0.157

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O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1

MAR-TRE-4f781e27-53
0.157

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Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-31
0.157

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-2
0.157

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21

JUL-TUD-06b2044f-37
0.157

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.157

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Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.157

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O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.157

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COCc1csc(CNC(=O)c2ncc(Cl)cc2Cl)c1

JAR-KUA-41bd5a3d-1
0.156

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O=C(Nc1cnn2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dd2a8363-2
0.156

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COc1cccc(CO[C@@H](C)C(=O)N2CC(=O)Nc3cccnc32)c1

MAR-TRE-4b834d9a-17
0.156

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COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.156

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O=C(c1ccc(COc2ncc(-c3cccc(Br)c3)c(=O)n2-c2cccnc2)cc1)N1CCOCC1

NIM-UNI-534877e5-3
0.156

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O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-4
0.155

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O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

MAR-TRE-f5c2d31c-59
0.155

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COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F

CHO-MSK-6e55470f-14
0.155

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.155

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C/C=C/c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-14
0.155

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O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1

MAR-TRE-9c797165-26
0.155

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.154

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COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.154

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O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2

MAD-UNK-235e8878-1
0.154

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NNC(=O)c1ccc2ccc(O)cc2c1

AMD-UAU-3d234461-2
0.154

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.154

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.154

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Wed, 25 Mar 2020 11:04:13 +0000