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    OH CH 3
    VTG
    Name:(4-methylphenyl)methanol
    Formula:C8 H10 O
    SMILES:c1(ccc(cc1)C)CO
    InChi:InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
    Synonyms:4-methylbenzyl alcohol
    Definition date:2020-09-11
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:(4-methylphenyl)methanol
    OH P P O O O O O HO OH O HO OH O NH N
    VQV
    Name:1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
    Formula:C9 H14 N2 O12 P2
    SMILES:O=C1N(C=CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)=O)O2
    InChi:InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7+,8+/m0/s1
    Definition date:2020-09-08
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
    O N H N I
    GKF
    Name:3-iodanyl-1~{H}-indazole-7-carbaldehyde
    Formula:C8 H5 I N2 O
    SMILES:Ic1n[nH]c2c(C=O)cccc12
    InChi:InChI=1S/C8H5IN2O/c9-8-6-3-1-2-5(4-12)7(6)10-11-8/h1-4H,(H,10,11)
    Definition date:2020-09-03
    Last modified:2020-09-11
    Release date:2020-09-16
    Identifier:3-iodanyl-1~{H}-indazole-7-carbaldehyde
    S H 3 C NH 2 SH
    MS6
    Name:(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
    Formula:C5 H13 N S2
    SMILES:C(N)(CS)CCSC
    InChi:InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
    Definition date:2020-09-03
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
    + N H 3 C CH 3 NH N H NH O O O O _ O O O S
    GJO
    Name:4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
    Formula:C24 H20 N4 O7 S
    SMILES:COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4
    InChi:InChI=1S/C24H20N4O7S/c1-14(29)25-16-5-3-4-15(12-16)19-10-11-22(28(31)32)23-20(19)13-21(26-23)24(30)27-36(33,34)18-8-6-17(35-2)7-9-18/h3-13,26H,1-2H3,(H,25,29)(H,27,30)
    Definition date:2020-08-31
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:4-(3-acetamidophenyl)-~{N}-(4-methoxyphenyl)sulfonyl-7-nitro-1~{H}-indole-2-carboxamide
    NH CH 3 O O N N HO N Cl N HO HO O O P OH OH
    VPD
    Name:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    Formula:C19 H29 Cl N5 O9 P
    SMILES:C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O
    InChi:InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1
    Synonyms:OP-0105244
    Definition date:2020-08-31
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    O N H N Cl N N N Cl O P OH OH OH OH O
    VPG
    Name:6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    Formula:C18 H20 Cl2 N5 O7 P
    SMILES:c1(c(cccc1)CNc2c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O)O4)O)O)Cl
    InChi:InChI=1S/C18H20Cl2N5O7P/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-25(16(10)24-18(20)23-15)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
    Definition date:2020-08-31
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    NH 2 Cl Cl S NH 2 CH 3 N N N
    VKP
    Name:6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
    Formula:C16 H19 Cl2 N5 S
    SMILES:c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
    InChi:InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
    Definition date:2020-08-24
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
    H 2 N H 2 N N Cl NH 2 N N S N CH 3 O
    VKS
    Name:(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
    Formula:C18 H24 Cl N7 O S
    SMILES:c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4
    InChi:InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
    Definition date:2020-08-24
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
    HO P P P O HO O OH OH O OH O O O O O OH O N N NH 2 F
    GE6
    Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    Formula:C10 H15 F N3 O15 P3
    SMILES:NC(=O)C1=NC(=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C1=O)F
    InChi:InChI=1S/C10H15FN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
    Definition date:2020-08-21
    Last modified:2020-08-28
    Release date:2020-09-02
    Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    O O OH F F F F F F N F S F O O N
    VK7
    Name:trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
    Formula:C30 H26 F8 N2 O5 S
    SMILES:c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
    InChi:InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1
    Definition date:2020-08-19
    Last modified:2020-09-11
    Release date:2020-09-16
    Identifier:trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
    Cl O N N H F
    GB9
    Name:N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
    Formula:C12 H8 Cl F N2 O
    SMILES:Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2
    InChi:InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
    Definition date:2020-08-17
    Last modified:2020-09-11
    Release date:2020-09-16
    Identifier:~{N}-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide
    Cl N H O NH 2
    QVK
    Name:5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide
    Formula:C15 H11 Cl N2 O
    SMILES:NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3
    InChi:InChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(14(18-12)15(17)19)9-4-2-1-3-5-9/h1-8,18H,(H2,17,19)
    Definition date:2020-08-14
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide
    O H 2 N Cl N H O CH 3
    QW5
    Name:5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide
    Formula:C16 H13 Cl N2 O2
    SMILES:COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
    InChi:InChI=1S/C16H13ClN2O2/c1-21-11-4-2-3-9(7-11)14-12-8-10(17)5-6-13(12)19-15(14)16(18)20/h2-8,19H,1H3,(H2,18,20)
    Definition date:2020-08-14
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide
    O O O N N H 3 C H 3 C H 3 C CH 3
    QWQ
    Name:4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
    Formula:C26 H30 N2 O3
    SMILES:COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(CN4CCCC4)cc3
    InChi:InChI=1S/C26H30N2O3/c1-18-22(20-9-7-19(8-10-20)17-28-11-5-6-12-28)15-27-16-23(18)21-13-24(29-2)26(31-4)25(14-21)30-3/h7-10,13-16H,5-6,11-12,17H2,1-4H3
    Definition date:2020-08-14
    Last modified:2020-09-11
    Release date:2020-09-16
    Identifier:4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
    NH N O H 2 N Cl F N H O CH 3 H 3 C
    QV5
    Name:5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
    Formula:C22 H24 Cl F N4 O2
    SMILES:CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4
    InChi:InChI=1S/C22H24ClFN4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)
    Definition date:2020-08-13
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
    O H 2 N Cl F N H O CH 3 H 3 C
    QVB
    Name:5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide
    Formula:C18 H16 Cl F N2 O2
    SMILES:CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O
    InChi:InChI=1S/C18H16ClFN2O2/c1-9(2)24-15-6-4-3-5-10(15)16-11-7-12(19)13(20)8-14(11)22-17(16)18(21)23/h3-9,22H,1-2H3,(H2,21,23)
    Definition date:2020-08-13
    Last modified:2020-09-18
    Release date:2020-09-23
    Identifier:5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide
    CH 3 OH OH HN O O OH OH O HO P O OH H 3 C O OH
    VJ1
    Name:2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
    Formula:C34 H68 N O12 P
    SMILES:C(=O)(CC(CCCCCCCCCCC)O)NC1C(OP(O)(O)=O)OC(C(C1OC(CC(CCCCCCCCCCC)O)O)O)CO
    InChi:InChI=1S/C34H68NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,30-34,36-38,40-41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,30-,31-,32-,33-,34-/m1/s1
    Definition date:2020-08-13
    Last modified:2020-08-21
    Release date:2020-08-26
    Identifier:2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
    CH 3 CH 3 HO OH OH P HO O O O O N H O HO OH
    VJ4
    Name:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
    Formula:C22 H44 N O11 P
    SMILES:N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O
    InChi:InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1
    Definition date:2020-08-13
    Last modified:2020-08-21
    Release date:2020-08-26
    Identifier:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-beta-D-glucopyranose
    N HN CH 3 O HO HN O
    VFS
    Name:N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
    Formula:C19 H19 N3 O3
    SMILES:c2(c(ccc(C(=O)NC(CO)c1ccccc1)c2)c3cnnc3)OC
    InChi:InChI=1S/C19H19N3O3/c1-25-18-9-14(7-8-16(18)15-10-20-21-11-15)19(24)22-17(12-23)13-5-3-2-4-6-13/h2-11,17,23H,12H2,1H3,(H,20,21)(H,22,24)/t17-/m1/s1
    Definition date:2020-08-10
    Last modified:2020-08-28
    Release date:2020-09-02
    Identifier:N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
    OH H 3 C O O O O HO O OH HO O HO HO O OH O O P P H 3 C
    0J1
    Name:(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
    Formula:C27 H52 O16 P2
    SMILES:CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O
    InChi:InChI=1S/C27H52O16P2/c1-3-5-7-9-11-13-15-20(28)39-17-19(41-21(29)16-14-12-10-8-6-4-2)18-40-45(37,38)43-27-24(32)22(30)23(31)26(25(27)33)42-44(34,35)36/h19,22-27,30-33H,3-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t19-,22+,23+,24-,25-,26-,27+/m1/s1
    Definition date:2020-08-07
    Last modified:2020-08-28
    Release date:2020-09-02
    Identifier:(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate
    + N N
    QTK
    Name:1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
    Formula:C16 H19 N2
    SMILES:C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2
    InChi:InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1
    Definition date:2020-08-07
    Last modified:2020-09-04
    Release date:2020-09-09
    Identifier:1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
    OH S O O O H 3 C CH 3
    G8O
    Name:2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
    Formula:C13 H12 O4 S
    SMILES:COc1cc(OC)c(cc1C(O)=O)c2sccc2
    InChi:InChI=1S/C13H12O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-7H,1-2H3,(H,14,15)
    Definition date:2020-08-06
    Last modified:2020-08-14
    Release date:2020-08-19
    Identifier:2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
    + N N
    QTH
    Name:1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine
    Formula:C22 H23 N2
    SMILES:C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2
    InChi:InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1
    Definition date:2020-08-06
    Last modified:2020-09-04
    Release date:2020-09-09
    Identifier:1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium
    CH 3 OH
    VF4
    Name:(1R,3S)-3-methylcyclohexan-1-ol
    Formula:C7 H14 O
    SMILES:C1(CCCC(C1)C)O
    InChi:InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
    Definition date:2020-08-06
    Last modified:2020-08-28
    Release date:2020-09-02
    Identifier:(1R,3S)-3-methylcyclohexan-1-ol
    169117
    PDB entries from 2020-09-23