Molecule Details

JAK-UNK-a12060e1-1 View Submission
SCCC12C3=C(CC45C=CC=C(Br)C4C(Br)OC5C3)C(c3ccccc31)c1ccccc12
Molecular Properties
SMILES:
SCCC12C3=C(CC45C=CC=C(Br)C4C(Br)OC5C3)C(c3ccccc31)c1ccccc12
MW: 565.99
Fraction sp3: 0.36
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 9.23
cLogP: 7.41
Covalent Warhead: ✗
Covalent Fragment: ✗

alpha_halo_heteroatom

secondary_halide_sulfate

isolated alkene

Thiols

Filter9_metal

Filter74_thiol

Filter75_alkyl_Br_I

thiols

thiol

Dye 11

Alkyl Halide

thioles_(not_aromatic)

O=C1Oc2ccccc2[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@]3(C(=O)Nc4ccccc43)[C@@H]12

BRU-UNI-248b30bc-24
0.191

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CC1(C)CCC(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c2ccccc21

NJA-MAN-b9fb953f-7
0.156

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O=C(CCl)N1CC2CC1CN2c1ccccc1[N+](=O)[O-]

MAK-UNK-3f402c2b-6
0.155

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CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-9d18ae8c-32
0.154

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.153

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O=C(CCl)N1CC2(c3ccccc3)CC1c1ccccc12

MAK-UNK-3f402c2b-23
0.152

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CC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCN1C

MAK-UNK-01147c51-15
0.151

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Nc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-39
0.151

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CC1C(O)CCCN1C(C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1

MAK-UNK-b1d4dcd7-7
0.151

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C=COC1=C(O)c2ccnn2[C@H]1NC(=O)N1C(=O)C2(O[C@@H]3CC=C(N)[C@H]3O2)c2ccccc21

JAR-IMP-b007c7c2-13
0.151

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O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-21
0.150

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

DAR-DIA-43a5904b-2
0.150

View
CCCOc1cccc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ccnc12

UNK-UNK-2ede4078-102
0.149

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-16
0.148

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-3
0.148

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-2
0.148

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.148

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-7
0.148

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NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.148

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CC(=O)Nc3ccccc32)cc1

MAT-POS-b5746674-1
0.147

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CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O

MEL-NAT-8c3652c8-1
0.147

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O=C(Nc1cncc2ccccc12)[C@@]1(NCc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-3
0.147

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-15
0.147

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-17
0.147

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.147

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O=C(NC1(CO)CCOc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-90
0.147

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-4
0.147

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O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-f8a636e2-1
0.146

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NCC1OC(C2CCCC(CO)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-11
0.145

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O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.145

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CN1CCOc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-0990acaa-1
0.145

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C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1

LEI-UNA-45e2e23e-1
0.144

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-4d77710c-19
0.144

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-5e7d1b3e-19
0.144

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NNc1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-4
0.144

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CCC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)O1

MAK-UNK-2084232d-10
0.144

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O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-63
0.144

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NS(=O)(=O)C1CCc2cc(C34CC(c5ccccc53)N(C(=O)CCl)C4)ccc2C1

MAK-UNK-ec98eaf6-27
0.144

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O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.144

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NCC1OC(C2CCCC(Nc3ccc4ccccc4n3)C2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-4
0.144

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O=C(CCl)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-4
0.143

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O=C(CSc1ccccc1)NCCCNC(=O)[C@@H]1CCCc2ccccc21

AAR-UNI-c25c2f1e-1
0.143

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O=C(Nc1cncc2ccccc12)C12CCC(O1)c1ccccc12

RAL-THA-eb6cb89c-1
0.143

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NCC1OC(C2C(O)C(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-9
0.143

View
O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.143

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O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.143

View
O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.143

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NCC1OC(C2C(O)C(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-15
0.143

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.143

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.143

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O=C(CCl)N1C2CC(c3ccccc3)(c3ccccc32)C1Cc1cccnc1

MAK-UNK-ec98eaf6-26
0.142

View
Cc1cncc(NC(=O)N2CC3(CCNCC3)c3ccc(Br)cc32)c1

SHA-LIV-041af2c0-2
0.142

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O=C1Cc2cccc(c2)CC2(CCOC2)c2ccncc2N1

SAD-SAT-7d5528d9-51
0.142

View
O=C1Nc2ccccc2C1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-7
0.142

View
CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1

ANT-OPE-3d7cb11b-2
0.142

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CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-5
0.140

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.140

View
CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-6
0.140

View
C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.140

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-1
0.140

View
NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-21
0.140

View
NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-16
0.140

View
NC(=O)CC1Cc2ccccc2CC1Nc1cccnc1

MIH-UNI-3396182e-13
0.140

View
NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-7
0.140

View
CN1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-3
0.140

View
NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-5
0.140

View
NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-8
0.140

View
NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-11
0.140

View
c1cc2cc(c1)C1(CCC(c3ccc4cc3NC4)C1)C2

SAD-SAT-7d5528d9-29
0.140

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CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-8
0.140

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NCC1OC(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-5
0.140

View
CCN(C)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-3dacc16b-3
0.140

View
O=C(C[C@H]1CCOc2ccccc21)N1CCSc2ncccc21

MAR-TRE-04c86cea-47
0.140

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Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O

MAR-TRE-ebcc4ad6-47
0.139

View
CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1

RED-RED-10c9212c-45
0.139

View
O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7
0.139

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.139

View
NCC1OC(C2CCCC(O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-1
0.139

View
O=C(Nc1ccccc1C1COC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-3
0.139

View
O=C(Nc1cncc2ccccc12)[C@@]1(NCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-6
0.139

View
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.139

View
C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CNc3ccccc32)c1

CHE-UNK-1fcbaeee-1
0.139

View
Cc1ccncc1CN1C[C@@H](c2ccccc2CNS(C)(=O)=O)C[C@H](N)O1

MIH-UNI-3396182e-11
0.138

View
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br

MAR-TRE-3e4e6814-97
0.138

View
CN(C)C1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-6
0.138

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3CC2CC2)CC1

MIC-UNK-257d841f-2
0.138

View
O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CNc2ccccc21)c1cccnc1

MAK-UNK-d508046f-10
0.138

View
O=C(Nc1cncc2ccccc12)[C@@]1(NCCc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-2
0.138

View
Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.138

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(C2)C(=O)N(c2cncc4ccccc24)CC3(F)F)CC1

EDJ-MED-7e491f08-1
0.138

View
CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-6
0.138

View
NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.138

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.137

View
O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.137

View
NCC1OC(C2CCCC(NCCO)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-13
0.137

View
NCC1OC(C2CCCC(NCCO)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-3
0.137

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Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1

LON-WEI-b2874fec-6
0.137

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C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-3
0.137

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-9
0.137

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-16
0.137

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Discussion:

Contributor: Jake Anderson - Thu, 25 Nov 2021 19:27:04 +0000