Molecule Details

WAS-UNK-a92206fb-2 View Submission
*1*2**3**1C23
Molecular Properties
SMILES:
*1*2**3**1C23
MW: 859.48
Fraction sp3: 0.81
HBA: 14
HBD: 3
Rotatable Bonds: 8
TPSA: 170.06
cLogP: 5.16
Covalent Warhead: ✗
Covalent Fragment: ✗

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

Filter9_metal

unacceptable atoms

O=S1(=O)CC(O)C1

AAR-POS-0daf6b7e-24
0.100

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.087

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*1*****1

WAS-UNK-a92206fb-1
0.083

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.077

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O=S1(=O)C=NC(Nc2ccccc2)C1

MAK-UNK-942dcb71-16
0.071

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.069

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Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.062

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O=S1(=O)C=NC(Nc2cccc(Cl)c2)C1

MAK-UNK-942dcb71-6
0.061

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N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1

SAD-SAT-89668ff1-7
0.061

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.061

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.060

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.059

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.059

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.059

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.059

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.059

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.059

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.058

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.057

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C=C(C)C1CC=C(C)CC1

MAN-UNK-e04cca0d-1
0.057

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CC1=CCC(C(C)(C)O)CC1

SUN-DEP-1496052a-1
0.057

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OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

JOH-UNI-44664832-3
0.057

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O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.057

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OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O

MAR-TRE-fffca54f-47
0.057

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.057

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.057

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.056

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.055

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3ccccc3C2=O)CC1

EDG-MED-9fc99cca-4
0.054

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O=C(CCl)N(c1ccc(CCO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-1
0.054

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Cc1c(C(C)C(C)OCC2CCCCC2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-7
0.053

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-41558c53-4
0.053

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-d165ed91-2
0.053

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O=S1(=O)C=CC(c2ccccc2)C1

MAK-UNK-752736de-8
0.053

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.053

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.053

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N#CC1CC1

MAK-UNK-95198336-1
0.053

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[O-][S+](Cc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

MIC-UNK-5b1ead09-5
0.053

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.053

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.053

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.053

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NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.053

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O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-6
0.053

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C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.053

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C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C

BRU-UNI-248b30bc-25
0.052

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N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1

ABI-SAT-4d06482b-4
0.052

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O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.052

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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.052

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.052

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1

MAK-UNK-1bb0b7ee-10
0.052

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Nc1cncc(NC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1

FRA-FAC-9ed5a63a-5
0.052

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O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.051

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.051

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.051

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CC1(NC(=O)CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-3
0.051

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CC(NC1CCS(=O)(=O)C1)c1cc(Cl)cc(C#N)c1

ABI-SAT-4d06482b-3
0.051

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.051

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O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12

LYN-UNI-0d9431a4-5
0.050

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.050

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COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-bf000c24-1
0.050

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

NJA-MAN-b8640440-43
0.050

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NCc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-11
0.050

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N#CC12CC1C2

MAK-UNK-95198336-2
0.050

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COC1CCN(C(C)Cc2cc(Cl)cc3c2[nH]c2c(C)c(C(C)C(=O)O)ccc23)CC1

MAK-UNK-230cdef2-10
0.049

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O=C(Nc1cncc(CO)c1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-6
0.049

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C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.049

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O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.049

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C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.049

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C[C@H](CS[C@H]1CCO[C@@H]1C)CN1CCC=C(F)C1

JOH-ILL-98f23d0b-2
0.048

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.048

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.048

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.048

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O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.048

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.048

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O=C[C@H](O)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](C=O)[C@H](O)[C@@H]([C@H](O)CO)O[C@@H](C=O)[C@@H]2O[C@H](CO)[C@H]1O

LOL-UNK-246bf97f-1
0.048

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.048

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O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.048

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O=C(CCl)N(c1ccc(-c2ccc3oc4ccc5ccccc5c4c3c2)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-5
0.048

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.048

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COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-8
0.048

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O=S1(=O)CC(Nc2ccccc2)C=N1

MAK-UNK-942dcb71-15
0.047

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OCC1OC2[S-][Au+]OC2C(O)C1O

KEI-TRE-7b5df8db-1
0.047

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.047

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.047

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Cl[Au+]=c1n(CC2CCNCC2)ccn1CC1CCNCC1

MAR-TRE-d3c2bf0e-23
0.047

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C[C@H](CSC1CCCC1)N1CCCCCC1

JOH-IMS-7e73aedd-3
0.047

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1

MAT-POS-7174c657-3
0.046

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C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C

MIC-FED-19b1f86d-1
0.046

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

NJA-MAN-b8640440-12
0.046

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CN(C)c1ccc(C(CNC(=O)C2CCN(C(=O)CCl)CC2)N(C)C)cc1

SAD-SAT-29425be4-19
0.046

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.046

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1

WAR-XCH-b6889685-35
0.046

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1

WAR-XCH-b6889685-42
0.046

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COCCOc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-16
0.046

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CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-41558c53-3
0.046

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.045

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.045

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.045

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.045

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O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1

MAR-TRE-2fd8122f-44
0.045

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Discussion:

Contributor: Was OOO - Fri, 18 Mar 2022 06:54:20 +0000