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    O HO NH CH 2 H 3 C CH 3
    F5F
    Name:3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one
    Formula:C15 H21 N O2
    SMILES:C[CH]1C[CH](C)[CH]([CH](C1)C=C)C2=C(O)C=CNC2=O
    InChi:InChI=1S/C15H21NO2/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16-15(14)18/h4-6,9-11,13H,1,7-8H2,2-3H3,(H2,16,17,18)/t9-,10+,11-,13-/m1/s1
    Definition date:2020-03-31
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:3-[(1~{R},2~{S},4~{R},6~{S})-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1~{H}-pyridin-2-one
    O OH N H F CH 3 HN N H O O
    FKR
    Name:4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
    Formula:C18 H14 F N3 O4
    SMILES:CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
    InChi:InChI=1S/C18H14FN3O4/c1-20-14-8-11(19)6-10-7-13(17(24)22-15(10)14)16(23)21-12-4-2-9(3-5-12)18(25)26/h2-8,20H,1H3,(H,21,23)(H,22,24)(H,25,26)
    Definition date:2020-05-29
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
    F O HO N H O HN N H H 2 N HN O CH 3
    FKU
    Name:4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
    Formula:C21 H22 F N5 O4
    SMILES:CNc1cc(F)cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(O)=O
    InChi:InChI=1S/C21H22FN5O4/c1-24-15-10-12(22)9-14-17(15)27-20(29)16(18(14)25-8-2-7-23)19(28)26-13-5-3-11(4-6-13)21(30)31/h3-6,9-10,24H,2,7-8,23H2,1H3,(H,26,28)(H,30,31)(H2,25,27,29)
    Definition date:2020-05-29
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
    S O O N N HN HN NH
    HL9
    Name:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
    Formula:C20 H29 N5 O2 S
    SMILES:O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc4
    InChi:InChI=1S/C20H29N5O2S/c26-18(4-2-1-3-17-19-16(13-28-17)23-20(27)24-19)22-14-7-11-25(12-8-14)15-5-9-21-10-6-15/h5-6,9-10,14,16-17,19H,1-4,7-8,11-13H2,(H,22,26)(H2,23,24,27)/t16-,17-,19-/m0/s1
    Definition date:2019-10-04
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
    CH 3 CH 3 O HO O O O
    LTV
    Name:2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
    Formula:C46 H90 O5
    SMILES:O=C(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC
    InChi:InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
    Definition date:2019-03-13
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
    OH N H O S O NH 2
    LZW
    Name:(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
    Formula:C18 H18 N2 O3 S
    SMILES:N[S](=O)(=O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc4
    InChi:InChI=1S/C18H18N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,18,20-21H,1-3H2,(H2,19,22,23)/t18-/m0/s1
    Definition date:2019-10-01
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
    N H O F OH O O
    M0K
    Name:2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
    Formula:C13 H14 F N O4
    SMILES:OC(=O)COc1cc(F)ccc1C(=O)NCC2CC2
    InChi:InChI=1S/C13H14FNO4/c14-9-3-4-10(11(5-9)19-7-12(16)17)13(18)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,17)
    Definition date:2019-10-01
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
    N N CH 3 O O
    M65
    Name:ethyl 7-imidazol-1-ylheptanoate
    Formula:C12 H20 N2 O2
    SMILES:CCOC(=O)CCCCCCn1ccnc1
    InChi:InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
    Definition date:2019-10-03
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:ethyl 7-imidazol-1-ylheptanoate
    CH 3 H 3 C CH 3 NH NH HO
    M8N
    Name:~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
    Formula:C13 H22 N2 O
    SMILES:CC(C)CCc1ccc(NCNO)c(C)c1
    InChi:InChI=1S/C13H22N2O/c1-10(2)4-5-12-6-7-13(11(3)8-12)14-9-15-16/h6-8,10,14-16H,4-5,9H2,1-3H3
    Definition date:2019-10-04
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
    OH H 3 C CH 3 H 3 C CH 2 CH 3 OH
    M9B
    Name:1-alpha-hydroxy-vitamin D3
    Formula:C27 H44 O2
    SMILES:CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
    InChi:InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
    Definition date:2019-10-08
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methylheptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    O S O NH 2
    MHK
    Name:naphthalene-1-sulfonamide
    Formula:C10 H9 N O2 S
    SMILES:N[S](=O)(=O)c1cccc2ccccc12
    InChi:InChI=1S/C10H9NO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)
    Definition date:2019-10-15
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:naphthalene-1-sulfonamide
    O S O NH 2 CH 3 CH 3
    MJ2
    Name:3,5-dimethylbenzenesulfonamide
    Formula:C8 H11 N O2 S
    SMILES:Cc1cc(C)cc(c1)[S](N)(=O)=O
    InChi:InChI=1S/C8H11NO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
    Definition date:2019-10-15
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:3,5-dimethylbenzenesulfonamide
    HN N HO
    MJB
    Name:2-piperazin-1-ylethanol
    Formula:C6 H14 N2 O
    SMILES:OCCN1CCNCC1
    InChi:InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
    Definition date:2019-10-15
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:2-piperazin-1-ylethanol
    O NH 2 O S
    MJT
    Name:anthracene-9-sulfonamide
    Formula:C14 H11 N O2 S
    SMILES:N[S](=O)(=O)c1c2ccccc2cc3ccccc13
    InChi:InChI=1S/C14H11NO2S/c15-18(16,17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H2,15,16,17)
    Definition date:2019-10-16
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:anthracene-9-sulfonamide
    NH 2 S O O
    MKQ
    Name:3,5-diphenylbenzenesulfonamide
    Formula:C18 H15 N O2 S
    SMILES:N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3
    InChi:InChI=1S/C18H15NO2S/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H2,19,20,21)
    Definition date:2019-10-17
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:3,5-diphenylbenzenesulfonamide
    O S O NH 2
    MUE
    Name:naphthalene-2-sulfonamide
    Formula:C10 H9 N O2 S
    SMILES:N[S](=O)(=O)c1ccc2ccccc2c1
    InChi:InChI=1S/C10H9NO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)
    Definition date:2019-10-24
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:naphthalene-2-sulfonamide
    S O N F F F N H O H 3 C H 3 C
    N2K
    Name:~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
    Formula:C14 H21 F3 N2 O2 S
    SMILES:CCN(CC)CCN[S](=O)(=O)Cc1ccc(cc1)C(F)(F)F
    InChi:InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5-7-13(8-6-12)14(15,16)17/h5-8,18H,3-4,9-11H2,1-2H3
    Definition date:2019-11-08
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
    N SH N CH 3 N N H 3 C H 3 C Cl N
    N8Z
    Name:5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
    Formula:C9 H12 Cl N5 S
    SMILES:CCn1c(S)nnc1c2nn(C)c(C)c2Cl
    InChi:InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)
    Definition date:2019-11-15
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
    N OH HO O NH 2 O CH 3
    NL8
    Name:~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide
    Formula:C15 H14 N2 O4
    SMILES:CN(C(=O)c1ccc(O)cc1O)c2ccc(cc2)C(N)=O
    InChi:InChI=1S/C15H14N2O4/c1-17(10-4-2-9(3-5-10)14(16)20)15(21)12-7-6-11(18)8-13(12)19/h2-8,18-19H,1H3,(H2,16,20)
    Definition date:2019-12-06
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide
    OH OH O H 2 N
    NLZ
    Name:2,4-bis(oxidanyl)benzamide
    Formula:C7 H7 N O3
    SMILES:NC(=O)c1ccc(O)cc1O
    InChi:InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)
    Definition date:2019-12-06
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:2,4-bis(oxidanyl)benzamide
    CH 3 O O HO OH O N N CH 3
    NMW
    Name:[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
    Formula:C23 H22 N2 O5
    SMILES:COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
    InChi:InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1
    Definition date:2019-12-06
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
    O OH OH O O H 3 C N N CH 3
    NN8
    Name:[2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
    Formula:C23 H22 N2 O5
    SMILES:COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
    InChi:InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m0/s1
    Definition date:2019-12-06
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:[2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
    F OH HN O N H Cl O F F
    OHZ
    Name:1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea
    Formula:C16 H14 Cl F3 N2 O3
    SMILES:OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2
    InChi:InChI=1S/C16H14ClF3N2O3/c17-11-7-12(9-13(8-11)25-16(18,19)20)21-15(24)22-14-4-2-1-3-10(14)5-6-23/h1-4,7-9,23H,5-6H2,(H2,21,22,24)
    Synonyms:1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
    Definition date:2020-03-13
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
    OH N H O F N H O F F
    OJ2
    Name:1-[2-(2-Hydroxy-ethyl)-phenyl]-3-(3-trifluoromethoxy-phenyl)-urea
    Formula:C16 H15 F3 N2 O3
    SMILES:OCCc1ccccc1NC(=O)Nc2cccc(OC(F)(F)F)c2
    InChi:InChI=1S/C16H15F3N2O3/c17-16(18,19)24-13-6-3-5-12(10-13)20-15(23)21-14-7-2-1-4-11(14)8-9-22/h1-7,10,22H,8-9H2,(H2,20,21,23)
    Synonyms:1-[2-(2-hydroxyethyl)phenyl]-3-[3-(trifluoromethyloxy)phenyl]urea
    Definition date:2020-03-13
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:1-[2-(2-hydroxyethyl)phenyl]-3-[3-(trifluoromethyloxy)phenyl]urea
    N NH N N N N N H O O O S S
    Q9M
    Name:2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
    Formula:C23 H21 N7 O3 S2
    SMILES:C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5
    InChi:InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32)
    Definition date:2019-10-08
    Last modified:2020-10-09
    Release date:2020-10-14
    Identifier:2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
    169963
    PDB entries from 2020-10-14