Molecule Details

SAN-PRS-3c4a6997-9 View Submission
Cn1c(O)c(NCC(N)=O)c2ccccc21
Molecular Properties
SMILES:
Cn1c(O)c(NCC(N)=O)c2ccccc21
MW: 219.244
Fraction sp3: 0.18
HBA: 4
HBD: 3
Rotatable Bonds: 3
TPSA: 80.28
cLogP: 0.781099999999999
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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Cn1c(O)c(NOC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-8
0.517

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.467

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.458

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Cn1c(O)c(/C=C/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-11
0.410

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Cn1c(O)c(/N=N/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-7
0.403

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Cn1c(O)c(ONC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-6
0.387

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.265

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CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1

JAR-KUA-672ec752-3
0.256

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.254

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.250

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.240

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.233

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.232

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Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C

WIL-UNI-d4749f31-1
0.230

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.224

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.223

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N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.222

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.221

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.221

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CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9
0.220

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Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

ADA-UCB-b1b30a00-1
0.220

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.217

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.217

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.216

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COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.216

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.215

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.214

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.213

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.211

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.211

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.211

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Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.211

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.210

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Cn1nc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c2ccccc21

ALP-POS-02c6a514-31
0.209

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Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21

AAR-UNI-c25c2f1e-5
0.209

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

STE-DES-31efaedb-1
0.208

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.207

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.207

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-24
0.206

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.205

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Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12

BAR-COM-0f94fc3d-14
0.205

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.205

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.203

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.203

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

MAR-UCB-195bc32d-22
0.203

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

GER-UNI-9e096ee1-1
0.203

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CCCN(CCC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-2492181e-3
0.202

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Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.202

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O=c1[nH]c2c(-c3ccccc3F)sc(=S)n2c2ccccc12

MAT-POS-b5746674-43
0.202

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.202

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Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1

BAR-COM-0f94fc3d-20
0.202

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CC(=O)OC[C@@H]1O[C@@H](n2nc(N3C(=O)c4ccccc4C3=O)c3ccccc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O

TER-UNK-b9d4d16f-7
0.202

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CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1

ANO-UNK-b6bccdab-1
0.202

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CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21

GAB-REV-70cc3ca5-10
0.200

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Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.200

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Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C

BAR-COM-655b106d-3
0.200

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CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

DUN-NEW-f8ce3686-7
0.200

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.200

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C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1

AAR-UNI-c25c2f1e-99
0.200

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Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.200

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.200

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.198

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.198

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.198

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.198

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CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.198

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N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.198

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CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21

BAR-COM-0f94fc3d-51
0.198

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

MAR-TRE-4f781e27-54
0.198

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.197

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NC(=O)CC(=O)n1ccn(C(=O)CC(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-67
0.197

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.196

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Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-5
0.195

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Cc1ccncc1NC(=O)CNc1c[nH]c2ccccc12

GAB-REV-70cc3ca5-17
0.195

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-4d77710c-5
0.195

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-5e7d1b3e-5
0.195

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Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.195

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.195

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

MAR-TRE-f5c2d31c-48
0.195

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.195

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.195

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Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.195

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Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

MAR-TRE-9c797165-82
0.194

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CCn1cc(C2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)c2ccccc21

MAT-POS-b5746674-91
0.194

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.194

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.194

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.193

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CCc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-b77b7921-54
0.193

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

MAR-TRE-4f781e27-27
0.193

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NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.193

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Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.192

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.192

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Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.192

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

MAR-TRE-fffca54f-75
0.192

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.192

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Cc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-5
0.191

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.191

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.191

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COc1cc2nnn(CC(=O)NC(CC(N)=O)c3cccn3C)c2cc1OC

ALP-POS-182116e9-3
0.191

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-31
0.191

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Discussion:

Contributor: Sandeep Reddy Kandukuri, PRS - Mon, 20 Apr 2020 10:52:52 +0000