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    O N N NH 2 N CH 3 CH 3
    95F
    Name:5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
    Formula:C11 H18 N4 O
    SMILES:c2(nc(N1CCOCC1)c(c(n2)C)CC)N
    InChi:InChI=1S/C11H18N4O/c1-3-9-8(2)13-11(12)14-10(9)15-4-6-16-7-5-15/h3-7H2,1-2H3,(H2,12,13,14)
    Definition date:2017-12-22
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
    NH 2 HN O N F NH 2
    95L
    Name:4-amino-6-fluoroquinoline-3-carbohydrazide
    Formula:C10 H9 F N4 O
    SMILES:NNC(=O)c2cnc1ccc(cc1c2N)F
    InChi:InChI=1S/C10H9FN4O/c11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(16)15-13/h1-4H,13H2,(H2,12,14)(H,15,16)
    Definition date:2017-12-22
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:4-amino-6-fluoroquinoline-3-carbohydrazide
    O H 3 C O O NH
    95R
    Name:(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
    Formula:C16 H17 N O3
    SMILES:N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
    InChi:InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1
    Definition date:2017-12-22
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
    O H 2 N HO
    9FB
    Name:(1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid
    Formula:C6 H11 N O2
    SMILES:N[CH]1CCC[CH]1C(O)=O
    InChi:InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1
    Definition date:2017-05-16
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:(1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid
    CH 3 P CH 3 H 3 C O
    9PD
    Name:Dodecyldimethylphosphine oxide
    Formula:C14 H31 O P
    SMILES:CCCCCCCCCCCCP(=O)(C)C
    InChi:InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3
    Synonyms:APO-12
    Definition date:2020-04-16
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:dodecyl(dimethyl)oxo-lambda~5~-phosphane
    NH N H CH 3 O H 3 C CH 2 H 3 C HO O O N CH 3 HO N H H 3 C O
    BVX
    Name:3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    Formula:C33 H36 N4 O6
    SMILES:CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
    InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,13-15,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13?,27-14-,28-15-
    Synonyms:Biliverdine IX alpha, bound form
    Definition date:2020-07-02
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    N NH N H 2 N N H 3 C CH 3
    C9L
    Name:5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    Formula:C12 H21 N5
    SMILES:CCc1c(NC)nc(N)nc1N2CCCCC2
    InChi:InChI=1S/C12H21N5/c1-3-9-10(14-2)15-12(13)16-11(9)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H3,13,14,15,16)
    Definition date:2019-04-18
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:5-ethyl-~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    CH 3 N N N NH 2 N HN CH 3
    CEU
    Name:N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    Formula:C10 H18 N6
    SMILES:CNc1cc(nc(N)n1)N2CCN(C)CC2
    InChi:InChI=1S/C10H18N6/c1-12-8-7-9(14-10(11)13-8)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    NH N NH 2 N N N CH 3 H 3 C
    CG0
    Name:N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    Formula:C14 H24 N6
    SMILES:CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3
    InChi:InChI=1S/C14H24N6/c1-3-11-12(16-10-4-5-10)17-14(15)18-13(11)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    N H NH 2 N N N H 3 C
    CGX
    Name:N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    Formula:C14 H23 N5
    SMILES:CCc1c(NC2CC2)nc(N)nc1N3CCCCC3
    InChi:InChI=1S/C14H23N5/c1-2-11-12(16-10-6-7-10)17-14(15)18-13(11)19-8-4-3-5-9-19/h10H,2-9H2,1H3,(H3,15,16,17,18)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    N N CH 3 N H 2 N HN O
    CJ0
    Name:N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    Formula:C9 H15 N5 O
    SMILES:CNc1cc(nc(N)n1)N2CCOCC2
    InChi:InChI=1S/C9H15N5O/c1-11-7-6-8(13-9(10)12-7)14-2-4-15-5-3-14/h6H,2-5H2,1H3,(H3,10,11,12,13)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    N H N NH 2 N N N H 3 C
    CJ6
    Name:N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    Formula:C12 H20 N6
    SMILES:CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
    InChi:InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    N N NH 2 N H N
    CJ9
    Name:N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    Formula:C12 H19 N5
    SMILES:Nc1nc(NC2CC2)cc(n1)N3CCCCC3
    InChi:InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    O N N NH 2 N H N
    CJF
    Name:N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    Formula:C11 H17 N5 O
    SMILES:Nc1nc(NC2CC2)cc(n1)N3CCOCC3
    InChi:InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    O N N N H N NH 2 N
    CJL
    Name:N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    Formula:C14 H22 N6 O
    SMILES:Nc1nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4
    InChi:InChI=1S/C14H22N6O/c15-14-17-12(16-10-1-2-10)7-13(18-14)20-5-3-19(4-6-20)11-8-21-9-11/h7,10-11H,1-6,8-9H2,(H3,15,16,17,18)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    N O N CH 3 N H 2 N N N H
    CJR
    Name:N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    Formula:C12 H20 N6 O
    SMILES:CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3
    InChi:InChI=1S/C12H20N6O/c1-14-10-6-11(16-12(13)15-10)18-4-2-17(3-5-18)9-7-19-8-9/h6,9H,2-5,7-8H2,1H3,(H3,13,14,15,16)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    H 3 C N NH 2 N N H N
    CJU
    Name:N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    Formula:C10 H17 N5
    SMILES:CNc1cc(nc(N)n1)N2CCCCC2
    InChi:InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)
    Definition date:2019-04-24
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    O O O NH N HN Br S O CH 3
    E4X
    Name:4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
    Formula:C21 H18 Br N3 O4 S
    SMILES:C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
    InChi:InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1
    Definition date:2019-10-16
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:4-bromanyl-~{N}-[(1~{S},2~{R})-2-naphthalen-1-yl-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide
    O O O HO NH H 2 N NH N H
    EDX
    Name:(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
    Formula:C15 H22 N4 O4
    SMILES:NC(=N)NCCCC[CH](NC(=O)OCc1ccccc1)C(O)=O
    InChi:InChI=1S/C15H22N4O4/c16-14(17)18-9-5-4-8-12(13(20)21)19-15(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,22)(H,20,21)(H4,16,17,18)/t12-/m0/s1
    Definition date:2019-12-13
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
    CH 3 NH 2 O OH
    EE0
    Name:(2~{R})-2-azanylpentanoic acid
    Formula:C5 H11 N O2
    SMILES:CCC[CH](N)C(O)=O
    InChi:InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
    Definition date:2019-12-13
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:(2~{R})-2-azanylpentanoic acid
    HO O O O N NH NH 2
    EE3
    Name:(2~{S})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexanoic acid
    Formula:C10 H15 N3 O4
    SMILES:N[CH](CCCCNC(=O)c1ocnc1)C(O)=O
    InChi:InChI=1S/C10H15N3O4/c11-7(10(15)16)3-1-2-4-13-9(14)8-5-12-6-17-8/h5-7H,1-4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1
    Definition date:2019-12-13
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:(2~{S})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexanoic acid
    N N N NH N N H N N CH 3 CH 3
    N9Z
    Name:2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
    Formula:C17 H18 N8
    SMILES:Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)cn1
    InChi:InChI=1S/C17H18N8/c1-17(6-7-17)24-15-14-13(4-3-11(20-14)5-8-18)22-16(23-15)21-12-9-19-25(2)10-12/h3-4,9-10H,5-7H2,1-2H3,(H2,21,22,23,24)
    Definition date:2019-11-21
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
    N CH 3 H 3 C N N N N N N N HN O F CH 3
    NB5
    Name:7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
    Formula:C26 H28 F N9 O
    SMILES:CN1CC2(CC(C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)c7cnc(C)nc7)cn3)C1
    InChi:InChI=1S/C26H28FN9O/c1-15-28-9-16(10-29-15)21-19(27)6-20-22(33-21)23(37-25(2)4-5-25)34-24(32-20)31-17-11-30-36(12-17)18-7-26(8-18)13-35(3)14-26/h6,9-12,18H,4-5,7-8,13-14H2,1-3H3,(H,31,32,34)
    Definition date:2019-11-21
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
    N N CH 3 H 3 C N N N N N N N H O F CH 3
    NBK
    Name:7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
    Formula:C25 H28 F N9 O
    SMILES:CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2
    InChi:InChI=1S/C25H28FN9O/c1-15-27-11-16(12-28-15)21-19(26)10-20-22(32-21)23(36-25(2)6-7-25)33-24(31-20)30-17-13-29-35(14-17)18-4-8-34(3)9-5-18/h10-14,18H,4-9H2,1-3H3,(H,30,31,33)
    Definition date:2019-11-21
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
    H 3 C N N N CH 3 N N N N H N O O CH 3 H 3 C
    NBW
    Name:~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide
    Formula:C23 H30 N8 O2
    SMILES:CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2
    InChi:InChI=1S/C23H30N8O2/c1-23(9-10-23)33-20-19-17(5-6-18(26-19)21(32)29(2)3)27-22(28-20)25-15-13-24-31(14-15)16-7-11-30(4)12-8-16/h5-6,13-14,16H,7-12H2,1-4H3,(H,25,27,28)
    Definition date:2019-11-22
    Last modified:2020-10-23
    Release date:2020-10-28
    Identifier:~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide
    170383
    PDB entries from 2020-10-28