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    Cl Cl O OH O H 3 C H 3 C
    C5F
    Name:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
    Formula:C13 H14 Cl2 O3
    SMILES:C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C
    InChi:InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
    Definition date:2019-01-23
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
    HO OH H 3 C CH 2 CH 3 H 3 C
    CD0
    Name:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
    Formula:C21 H32 O2
    SMILES:c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
    InChi:InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
    Definition date:2018-05-09
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
    H 3 C CH 3 O OH O Cl
    E0O
    Name:2-(4-chloranylphenoxy)-2-methyl-propanoic acid
    Formula:C10 H11 Cl O3
    SMILES:CC(C)(Oc1ccc(Cl)cc1)C(O)=O
    InChi:InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
    Definition date:2019-09-30
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-(4-chloranylphenoxy)-2-methyl-propanoic acid
    N Cl F O O N NH 2 CH 3 N CH 3 H 2 N
    EA6
    Name:1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
    Formula:C14 H19 Cl F N5 O2
    SMILES:CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
    InChi:InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)
    Definition date:2019-11-28
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
    N H 3 C O N H H 2 N N O N
    EWL
    Name:6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one
    Formula:C16 H19 N5 O2
    SMILES:CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1
    InChi:InChI=1S/C16H19N5O2/c1-2-3-9-23-15-19-13(17)12-14(20-15)21(16(22)18-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,22)(H2,17,19,20)
    Definition date:2020-02-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:6-azanyl-2-butoxy-9-(phenylmethyl)-7~{H}-purin-8-one
    S OH O O O N H 3 C CH 3 CH 3
    EWR
    Name:(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
    Formula:C25 H29 N O4 S
    SMILES:CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
    InChi:InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
    Definition date:2020-02-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
    N H 3 C O O N H H 2 N N O N
    EWU
    Name:6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-8-one
    Formula:C15 H17 N5 O3
    SMILES:COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1
    InChi:InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
    Definition date:2020-02-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7~{H}-purin-8-one
    H 3 C O O H 2 N N N O N N N H
    EWX
    Name:6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7H-purin-8-one
    Formula:C14 H16 N6 O3
    SMILES:COCCOc1nc(N)c2NC(=O)N(Cc3cccnc3)c2n1
    InChi:InChI=1S/C14H16N6O3/c1-22-5-6-23-13-18-11(15)10-12(19-13)20(14(21)17-10)8-9-3-2-4-16-7-9/h2-4,7H,5-6,8H2,1H3,(H,17,21)(H2,15,18,19)
    Definition date:2020-02-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7~{H}-purin-8-one
    CH 3 H 3 C F N N N H 2 N N N N O N
    EX0
    Name:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
    Formula:C26 H29 F N8 O
    SMILES:CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
    InChi:InChI=1S/C26H29FN8O/c1-3-36-26-31-23(28)22-25(32-26)35(24(30-22)18-8-19(27)11-29-10-18)13-17-6-4-16(5-7-17)12-34-15-20-9-21(34)14-33(20)2/h4-8,10-11,20-21H,3,9,12-15H2,1-2H3,(H2,28,31,32)/t20-,21-/m0/s1
    Definition date:2020-02-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
    CH 3 H 3 C H 3 C F N N N N N N O N
    EX3
    Name:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
    Formula:C27 H30 F N7 O
    SMILES:CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
    InChi:InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1
    Definition date:2020-02-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
    Cl O HO O O H 3 C H 3 C
    F5A
    Name:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
    Formula:C17 H15 Cl O4
    SMILES:C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O
    InChi:InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
    Definition date:2019-01-23
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
    N H CH 3 O H 3 C HN N CH 3 NH N
    F80
    Name:N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
    Formula:C19 H25 N5 O
    SMILES:CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1
    InChi:InChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
    Definition date:2020-04-08
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:~{N}2-[4-methoxy-3-(2,3,4,7-tetrahydro-1~{H}-azepin-5-yl)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine
    N H N H O CH 3 O NH 2 S HO O S O OH O O S OH O O
    H3U
    Name:8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid
    Formula:C25 H21 N3 O11 S3
    SMILES:Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
    InChi:InChI=1S/C25H21N3O11S3/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39)
    Definition date:2020-11-02
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid
    OH O CH 3
    ITY
    Name:icosa-5,8,11,14-tetraynoic acid
    Formula:C20 H24 O2
    SMILES:CCCCCC#CCC#CCC#CCC#CCCCC(O)=O
    InChi:InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)
    Synonyms:5,8,11,14-eicosatetraynoic acid
    Definition date:2018-07-10
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:icosa-5,8,11,14-tetraynoic acid
    CH 3 HN OH
    K7M
    Name:(2R)-N-hydroxy-1-phenylpropan-2-amine
    Formula:C9 H13 N O
    SMILES:c1ccccc1CC(C)NO
    InChi:InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-/m1/s1
    Synonyms:N-(1-phenylpropan-2-yl)hydroxylamine
    Definition date:2018-11-06
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:(2R)-N-hydroxy-1-phenylpropan-2-amine
    CH 3 N N N H H 3 C N H O N CH 3 O
    N47
    Name:N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
    Formula:C20 H29 N5 O2
    SMILES:N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
    InChi:InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)
    Definition date:2019-05-02
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
    OH O OH O CH 3 H 3 C CH 3 H 3 C CH 3
    NQD
    Name:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
    Formula:C27 H38 O4
    SMILES:C(C\C(=C\CCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CC\C=C(/C(=O)O)C
    InChi:InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1
    Synonyms:garcinoic acid
    Definition date:2019-05-23
    Last modified:2020-11-06
    Release date:2020-04-01
    Identifier:(2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
    O H 3 C O N H N N N F N H H 3 C H 3 C HN N N CH 3 N
    Q4J
    Name:Pralsetinib
    Formula:C27 H32 F N9 O2
    SMILES:c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C
    InChi:InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1
    Synonyms:BLU-667, trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
    Definition date:2019-09-20
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
    N H N Cl O H 3 C N N
    Q52
    Name:~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
    Formula:C23 H27 Cl N4 O
    SMILES:COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc(Cl)cc4)c2n1
    InChi:InChI=1S/C23H27ClN4O/c1-29-22-7-6-21-23(27-22)18(8-12-25-21)9-13-28-14-10-20(11-15-28)26-16-17-2-4-19(24)5-3-17/h2-8,12,20,26H,9-11,13-16H2,1H3
    Definition date:2020-05-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
    N N N N O H 3 C N H 3 C HO O N CH 3 N
    Q6G
    Name:Selpercatinib
    Formula:C29 H31 N7 O3
    SMILES:CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O
    InChi:InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+
    Synonyms:6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
    Definition date:2019-09-24
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
    CH 3 CH 3 CH 3 N N H N N NH N O O H 3 C N CH 3 CH 3
    Q6K
    Name:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
    Formula:C28 H35 N7 O2
    SMILES:CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
    InChi:InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)
    Definition date:2020-05-25
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
    Cl O H 2 N N N NH N N CH 3
    QGB
    Name:5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
    Formula:C19 H27 Cl N6 O
    SMILES:C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4
    InChi:InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1
    Synonyms:5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
    Definition date:2020-06-16
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
    OH O O O N NH 2 N H 2 N CH 3
    QKJ
    Name:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    Formula:C18 H24 N4 O4
    SMILES:c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N
    InChi:InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22)
    Definition date:2019-11-06
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    Cl O O NH N F F F
    QR2
    Name:5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
    Formula:C9 H4 Cl F3 N2 O2
    SMILES:FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
    InChi:InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)
    Definition date:2020-07-24
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
    O CH 3 CH 3 S H 3 C S S O O N NH
    RFT
    Name:butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
    Formula:C15 H24 N2 O3 S3
    SMILES:C(C(SC(SCCCC)=S)(C)C)(NCCN1C(CCC1=O)=O)=O
    InChi:InChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20)
    Definition date:2020-05-13
    Last modified:2020-11-06
    Release date:2020-11-11
    Identifier:butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate
    171588
    PDB entries from 2020-11-25