Molecule Details

AMI-CSI-2ea5bed6-4 View Submission
NC(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1
Molecular Properties
SMILES:
NC(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1
MW: 319.222
Fraction sp3: 0.14
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 63.4
cLogP: 1.282
Covalent Warhead: ✗
Covalent Fragment: ✔️

contains_metal

heavy metal

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

Si,B,Se atoms

unacceptable atoms

Undesirable_Elements_Salts

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

View

O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1

AMI-CSI-2339ae1c-2
0.679

View
O=C1C2C=CC=CC2[Se]N1c1ccc(F)cc1

AMI-CSI-2ea5bed6-2
0.648

View
NC(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-3
0.633

View
NS(=O)(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1

AMI-CSI-2ea5bed6-11
0.632

View
O=C1C2C=CC=CC2[Se]N1c1ccc(O)c(O)c1

AMI-CSI-2339ae1c-3
0.559

View
O=C1C2C=CC=CC2[Se]N1c1cc(O)cc(O)c1

AMI-CSI-2ea5bed6-1
0.534

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

AMI-CSI-2339ae1c-1
0.516

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

AMI-CSI-2339ae1c-4
0.492

View
O=C1C2C=CC=CC2[Se]N1c1ccc2ccccc2c1

AMI-CSI-2ea5bed6-8
0.485

View
NS(=O)(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-12
0.478

View
NS(=O)(=O)c1ccc2ccc(N3[Se]C4C=CC=CC4C3=O)cc2c1

AMI-CSI-2ea5bed6-10
0.465

View
O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12

AMI-CSI-2ea5bed6-7
0.397

View
CC(C)(CO)N1[Se]C2C=CC=CC2C1=O

AMI-CSI-2ea5bed6-6
0.381

View
O=C1C2C=CC=CC2[Se]N1CCO

AMI-CSI-2ea5bed6-5
0.377

View
NS(=O)(=O)c1ccc2c(N3[Se]C4C=CC=CC4C3=O)cccc2c1

AMI-CSI-2ea5bed6-9
0.359

View
NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.250

View
COC(=O)c1ccc(C(N)=O)cc1

SAN-PRS-c955de36-1
0.241

View
NC(=O)c1ccc(NCCOC2CNC2)cc1

KEN-ILL-f8fa3277-3
0.219

View
NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1

AAR-POS-0daf6b7e-41
0.205

View
NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.195

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C=CC(=O)N1CCCc2cc(C(N)=O)ccc21

DAV-IMP-59dd6621-30
0.190

View
CS(=O)(=O)C1=NC=C(c2ccc(C(N)=O)cc2)CN1

ABI-SAT-27442b71-3
0.184

View
CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.182

View
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.178

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.178

View
O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1

LON-WEI-b2874fec-4
0.174

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NC(=O)c1ccc2ccc(CC(=O)N3CCN(C(=O)CCl)CC3)nc2c1

BEN-BAS-c3742787-1
0.172

View
CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.172

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NC(=O)c1ccc(S(=O)(=O)NCC(O)c2c(F)cccc2F)cc1

WIL-UNI-1faa9b10-18
0.171

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O=C(c1ccc2[nH]c(C(F)F)nc2c1)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-14
0.168

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.168

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CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1

TAT-ENA-80bfd3e5-38
0.167

View
CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.165

View
O=C(N[C@@H](CCC(F)F)CN1N=CC(O)C1=O)C1=CC=CSC1

JAR-IMP-dd656357-7
0.163

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.163

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NC(=O)c1cccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)c1

AAR-UNI-c25c2f1e-25
0.160

View
Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-17
0.159

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.159

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NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.158

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.158

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1

MAR-UCB-195bc32d-32
0.157

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NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21

MAR-UCB-195bc32d-11
0.157

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CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1

LON-WEI-5e7d1b3e-74
0.156

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CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1

LON-WEI-4d77710c-74
0.156

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Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.156

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N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

MAR-TRE-b77b7921-96
0.156

View
O=C1C=C[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)CN1

DEM-REL-172c3d60-4
0.156

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Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.155

View
Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.155

View
O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.155

View
NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.155

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O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-6
0.154

View
O=C1CCC(N2CC3C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-1
0.154

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NC(=O)c1cc2c(s1)-c1ccccc1C(=O)C2

DOU-UNK-b5326f8f-11
0.154

View
CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O

DAN-PUR-3907f623-2
0.154

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.154

View
CC(=O)N1CCN(Cc2ccc3cc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-4
0.153

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Cc1cc(C(=O)NCC2CCN2C(=O)c2cc(C(N)=O)ccn2)no1

WIL-UNI-1faa9b10-41
0.153

View
O=C1C(c2ccccc2)N2CCCC(O)C2C(c2cccs2)N2CCN1CC2

MAK-UNK-b1d4dcd7-8
0.153

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NC(=O)c1cccc(CNC(=O)NCCc2ccc(-n3cccn3)cc2)c1

AAR-UNI-c25c2f1e-7
0.153

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N#Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)cc1

RIT-AID-1c9a4e61-1
0.153

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C[C@H]1C[C@H](C(=O)N2Cc3cccnc3C2)CO1

RAF-POL-950dada1-16
0.153

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O=C1CCC(N2Cc3ccc(C(=O)Nc4cccnc4)cc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-41
0.152

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CC(=O)N1CCN(CC2=CC=CC3N=C(CCN)C=C23)CC1

VIC-UNI-33d4332f-2
0.152

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.152

View
O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.152

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.152

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.152

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.152

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NC(=O)c1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1

WIL-UNI-1faa9b10-46
0.151

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NC(=O)c1ccc(F)c(NC(=O)C(=O)NCc2ccccc2)c1

WIL-UNI-1faa9b10-51
0.151

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.151

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C=C(OC1C=CC=C(C(=O)O)C1O)C(=O)O

MAR-UCB-195bc32d-52
0.151

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.151

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.151

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NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2

AVI-UNI-a66764d4-3
0.151

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NC(=O)C1CC2(CC3CC2N(C(=O)CCl)C3)CC1c1ccccc1

MAK-UNK-ec98eaf6-12
0.151

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NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1

MEL-NAT-8c3652c8-5
0.151

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C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.150

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

MAR-TRE-d3c2bf0e-78
0.150

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O=C1CN(C(=O)C2CNC(=O)C3C=CC(Cl)=CC32)Cc2ccccc21

EDJ-MED-c292668a-2
0.150

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.150

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.150

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CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.149

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CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.149

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NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.149

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.149

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O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.149

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NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.149

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CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccc(=O)n(-c2cnn(C)c2)c1

UNK-CYC-68f84b31-63
0.149

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.149

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.149

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CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.148

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

MAR-TRE-f5c2d31c-30
0.148

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Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1

MAR-TRE-f5c2d31c-65
0.148

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O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1c1ccc2[nH]c(C(F)F)nc2c1

IAN-BAS-8ad3d156-1
0.148

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.148

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O=C1c2cc(F)c(Cl)cc2N(c2ccccc2)C(=O)C1c1ccccc1

MAK-UNK-9e4a73aa-4
0.148

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O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1

BAR-COM-4e090d3a-60
0.147

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O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1

RED-RED-10c9212c-40
0.147

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Discussion:

Contributor: Amit A. Vernekar, CSIR-CLRI, Chennai, India - Thu, 02 Apr 2020 19:14:48 +0000