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    N N N H 3 C N F N N N N H
    RH8
    Name:~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
    Formula:C21 H21 F N8
    SMILES:CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F
    InChi:InChI=1S/C21H21FN8/c1-28-9-11-29(12-10-28)20-5-4-15(13-17(20)22)26-21-23-8-6-18(27-21)16-14-25-30-19(16)3-2-7-24-30/h2-8,13-14H,9-12H2,1H3,(H,23,26,27)
    Definition date:2020-09-29
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
    O OH H 2 N N N HO HO O O O S N H O HO H 2 N
    RUZ
    Name:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
    Formula:C16 H23 N5 O9 S
    SMILES:N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
    InChi:InChI=1S/C16H23N5O9S/c17-8-1-7(3-22)2-10-12(8)21(6-19-10)16-14(25)13(24)11(30-16)5-29-31(27,28)20-15(26)9(18)4-23/h1-2,6,9,11,13-14,16,22-25H,3-5,17-18H2,(H,20,26)/t9-,11+,13+,14+,16+/m0/s1
    Synonyms:SerS7HMDDA
    Definition date:2020-10-21
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
    S HO O H 3 C
    T4T
    Name:2-tetradecylsulfanylethanoic acid
    Formula:C16 H32 O2 S
    SMILES:CCCCCCCCCCCCCCSCC(O)=O
    InChi:InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)
    Definition date:2018-07-10
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-tetradecylsulfanylethanoic acid
    O O OH Br
    UA7
    Name:Brodifacoum
    Formula:C31 H23 Br O3
    SMILES:C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O
    InChi:InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1
    Synonyms:3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
    Definition date:2020-05-06
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
    Cl O O O
    UAJ
    Name:Chlorophacinone
    Formula:C23 H15 Cl O3
    SMILES:c1ccc(cc1)C(C(C3C(=O)c2ccccc2C3=O)=O)c4ccc(Cl)cc4
    InChi:InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H/t19-/m1/s1
    Synonyms:2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
    Definition date:2020-05-06
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
    O O
    UAS
    Name:Phenindione
    Formula:C15 H10 O2
    SMILES:c1c2C(C(C(=O)c2ccc1)c3ccccc3)=O
    InChi:InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
    Synonyms:2-phenyl-1H-indene-1,3(2H)-dione
    Definition date:2020-05-06
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-phenyl-1H-indene-1,3(2H)-dione
    CH 3 CH 3 CH 3 OH H 3 C CH 3 CH 3 O O
    UAV
    Name:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
    Formula:C31 H48 O3
    SMILES:c12c(cccc1)C(=O)C(C[C@H]=C(CCCC(CCCC(CCCC(C)C)C)C)C)(C(C2=O)C)O
    InChi:InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23?,24-,26-,31+/m0/s1
    Definition date:2020-05-06
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
    S CH 3 O N N H N H O
    VZM
    Name:N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea
    Formula:C11 H11 N3 O2 S
    SMILES:N(c1cccs1)C(=O)Nc2cnc(cc2)OC
    InChi:InChI=1S/C11H11N3O2S/c1-16-9-5-4-8(7-12-9)13-11(15)14-10-3-2-6-17-10/h2-7H,1H3,(H2,13,14,15)
    Definition date:2020-09-24
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea
    N CH 3 O NH N N H O H 3 C N
    VZS
    Name:N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
    Formula:C11 H13 N5 O2
    SMILES:N(n1cnnc1)C(=O)Nc2cc(C)ccc2OC
    InChi:InChI=1S/C11H13N5O2/c1-8-3-4-10(18-2)9(5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
    Definition date:2020-09-24
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
    O NH 2 H 3 C O Cl
    W0M
    Name:(2R)-2-(4-chlorophenoxy)propanamide
    Formula:C9 H10 Cl N O2
    SMILES:c1cc(ccc1Cl)OC(C(=O)N)C
    InChi:InChI=1S/C9H10ClNO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H2,11,12)/t6-/m1/s1
    Definition date:2020-09-24
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(2R)-2-(4-chlorophenoxy)propanamide
    N N CH 3 OH CH 3 F
    WGM
    Name:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    Formula:C11 H15 F N2 O
    SMILES:n1cccc(c1N2CC(O)C(C)(C2)C)F
    InChi:InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    HN N H 3 C O CH 3
    WGP
    Name:N,N-dimethyl-N~2~-phenylglycinamide
    Formula:C10 H14 N2 O
    SMILES:N(CC(N(C)C)=O)c1ccccc1
    InChi:InChI=1S/C10H14N2O/c1-12(2)10(13)8-11-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N,N-dimethyl-N~2~-phenylglycinamide
    N H N O F
    WGS
    Name:3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine
    Formula:C11 H15 F N2 O
    SMILES:N(c1c(F)cccn1)CC2CCOCC2
    InChi:InChI=1S/C11H15FN2O/c12-10-2-1-5-13-11(10)14-8-9-3-6-15-7-4-9/h1-2,5,9H,3-4,6-8H2,(H,13,14)
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:3-fluoro-N-[(oxan-4-yl)methyl]pyridin-2-amine
    N
    WGV
    Name:1-(3-phenylprop-2-yn-1-yl)piperidine
    Formula:C14 H17 N
    SMILES:c1ccccc1C#CCN2CCCCC2
    InChi:InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:1-(3-phenylprop-2-yn-1-yl)piperidine
    NH 2 N H CH 3 O O O S
    WGY
    Name:N-(4-sulfamoylphenyl)propanamide
    Formula:C9 H12 N2 O3 S
    SMILES:NS(c1ccc(cc1)NC(=O)CC)(=O)=O
    InChi:InChI=1S/C9H12N2O3S/c1-2-9(12)11-7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14)
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N-(4-sulfamoylphenyl)propanamide
    CH 3 O N N
    WH1
    Name:N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
    Formula:C15 H16 N2 O
    SMILES:n1c(cccc1)CCN(C(=O)c2ccccc2)C
    InChi:InChI=1S/C15H16N2O/c1-17(12-10-14-9-5-6-11-16-14)15(18)13-7-3-2-4-8-13/h2-9,11H,10,12H2,1H3
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
    N N H CH 3 CH 3
    WH4
    Name:N-(propan-2-yl)pyridin-3-amine
    Formula:C8 H12 N2
    SMILES:n1cc(ccc1)NC(C)C
    InChi:InChI=1S/C8H12N2/c1-7(2)10-8-4-3-5-9-6-8/h3-7,10H,1-2H3
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N-(propan-2-yl)pyridin-3-amine
    HN CH 3 OH Cl Cl
    WH7
    Name:(2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
    Formula:C10 H13 Cl2 N O
    SMILES:c1(c(cccc1Cl)Cl)CNCC(C)O
    InChi:InChI=1S/C10H13Cl2NO/c1-7(14)5-13-6-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3/t7-/m1/s1
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
    F N NH
    WHD
    Name:4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
    Formula:C15 H13 F N2
    SMILES:N#Cc2ccc(CNCc1ccc(cc1)F)cc2
    InChi:InChI=1S/C15H13FN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile
    NH N O N
    WHG
    Name:1-[(1,2-oxazol-3-yl)methyl]piperazine
    Formula:C8 H13 N3 O
    SMILES:N2CCN(Cc1ccon1)CC2
    InChi:InChI=1S/C8H13N3O/c1-6-12-10-8(1)7-11-4-2-9-3-5-11/h1,6,9H,2-5,7H2
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:1-[(1,2-oxazol-3-yl)methyl]piperazine
    N O F O S
    WHM
    Name:2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione
    Formula:C10 H12 F N O2 S
    SMILES:c2(CN1CCCS1(=O)=O)cccc(c2)F
    InChi:InChI=1S/C10H12FNO2S/c11-10-4-1-3-9(7-10)8-12-5-2-6-15(12,13)14/h1,3-4,7H,2,5-6,8H2
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione
    N H CH 3 O CH 3 O S Cl
    WHP
    Name:N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
    Formula:C9 H12 Cl N O2 S
    SMILES:c1cccc(Cl)c1C(NS(=O)(C)=O)C
    InChi:InChI=1S/C9H12ClNO2S/c1-7(11-14(2,12)13)8-5-3-4-6-9(8)10/h3-7,11H,1-2H3/t7-/m1/s1
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide
    N N H CH 3 O S
    WHS
    Name:4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
    Formula:C9 H14 N2 O S
    SMILES:n1c(C)csc1NCC2CCCO2
    InChi:InChI=1S/C9H14N2OS/c1-7-6-13-9(11-7)10-5-8-3-2-4-12-8/h6,8H,2-5H2,1H3,(H,10,11)/t8-/m1/s1
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
    N H 3 C CH 3 N H H 3 C CH 3 S
    WHV
    Name:(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
    Formula:C8 H14 N2 S
    SMILES:n1c(C)c(C(NC)C)sc1C
    InChi:InChI=1S/C8H14N2S/c1-5(9-4)8-6(2)10-7(3)11-8/h5,9H,1-4H3/t5-/m0/s1
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
    N N CH 3 CH 3
    WHY
    Name:4-[(dimethylamino)methyl]benzonitrile
    Formula:C10 H12 N2
    SMILES:N#Cc1ccc(CN(C)C)cc1
    InChi:InChI=1S/C10H12N2/c1-12(2)8-10-5-3-9(7-11)4-6-10/h3-6H,8H2,1-2H3
    Definition date:2020-10-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:4-[(dimethylamino)methyl]benzonitrile
    171588
    PDB entries from 2020-11-25