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    N N NH 2 CH 3 O N N CH 3 O N NH 2 NH N H O
    32I
    Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
    Formula:C18 H25 N9 O3
    SMILES:COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
    InChi:InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
    Definition date:2018-02-16
    Last modified:2018-12-14
    Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
    O N H 2 N N H 2 N NH N H O N
    50I
    Name:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
    Formula:C20 H23 N7 O2
    SMILES:NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
    InChi:InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
    Definition date:2018-02-15
    Last modified:2018-12-14
    Identifier:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide
    O N N N NH 2 N HN NH 2 HN N
    94I
    Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
    Formula:C16 H21 N9 O
    SMILES:NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
    InChi:InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
    Definition date:2018-02-16
    Last modified:2018-12-14
    Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
    CH 3 O N H
    9BF
    Name:4-(1~{H}-indol-3-yl)butan-2-one
    Formula:C12 H13 N O
    SMILES:CC(=O)CCc1c[nH]c2ccccc12
    InChi:InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
    Definition date:2018-03-08
    Last modified:2018-12-14
    Identifier:4-(1~{H}-indol-3-yl)butan-2-one
    OH OH HO HO O O OH O OH O
    9F3
    Name:(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-triol
    Formula:C12 H20 O10
    SMILES:OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O2)[CH](O)[CH]1O
    InChi:InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
    Synonyms:Beta-2,1'-alpha-2',3-Difructofuranose anhydride
    Definition date:2018-04-04
    Last modified:2018-12-14
    Identifier:(2~{R},3'~{S},4'~{S},4~{a}~{R},5'~{R},6~{R},7~{R},7~{a}~{S})-4~{a},5',6-tris(hydroxymethyl)spiro[3,6,7,7~{a}-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-triol
    H 3 C N N
    9UL
    Name:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
    Formula:C13 H14 N2
    SMILES:CN1CCCC1=C2C=Nc3ccccc23
    InChi:InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+
    Definition date:2018-08-06
    Last modified:2018-12-14
    Identifier:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
    N N HO N O H 3 C CH 3
    A8O
    Name:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
    Formula:C20 H23 N3 O2
    SMILES:C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
    InChi:InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
    Definition date:2018-10-19
    Last modified:2018-12-14
    Identifier:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
    OH O N F NH O O S
    A8X
    Name:3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
    Formula:C21 H21 F N2 O4 S
    SMILES:OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
    InChi:InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
    Synonyms:Ramatroban
    Definition date:2018-10-23
    Last modified:2018-12-14
    Identifier:3-[(3~{R})-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
    Cl O O S NH O OH
    A90
    Name:2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid
    Formula:C16 H16 Cl N O4 S
    SMILES:OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
    InChi:InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
    Synonyms:Daltroban
    Definition date:2018-10-23
    Last modified:2018-12-14
    Identifier:2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid
    H 3 C O O CH 3 OH N O CH 3 HO CH 3 OH O O CH 3 H 3 C O H 3 C H 3 C
    CGM
    Name:(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
    Formula:C31 H51 N O9
    SMILES:C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
    InChi:InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
    Definition date:2017-09-22
    Last modified:2018-12-14
    Identifier:(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
    O CH 3 N N N F F O OH H 3 C N O N N H
    CVQ
    Name:2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
    Formula:C27 H24 F2 N6 O4
    SMILES:COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
    InChi:InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)
    Definition date:2017-12-08
    Last modified:2018-12-14
    Identifier:2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
    O O O O H 3 C H 3 C CH 3 N H N
    CVT
    Name:3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
    Formula:C21 H20 N2 O4
    SMILES:COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23
    InChi:InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+
    Definition date:2017-12-08
    Last modified:2018-12-14
    Identifier:3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
    H 3 C NH 2 N H
    CVW
    Name:2-(5-methyl-1~{H}-indol-3-yl)ethanamine
    Formula:C11 H14 N2
    SMILES:Cc1ccc2[nH]cc(CCN)c2c1
    InChi:InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
    Definition date:2017-12-08
    Last modified:2018-12-14
    Identifier:2-(5-methyl-1~{H}-indol-3-yl)ethanamine
    S OH O N HN N
    DZB
    Name:N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
    Formula:C17 H15 N3 O2 S
    SMILES:Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3
    InChi:InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)
    Definition date:2018-02-06
    Last modified:2018-12-14
    Identifier:~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide
    N F F F O O OH H 3 C HO N
    E2N
    Name:1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
    Formula:C13 H11 F3 N2 O4
    SMILES:Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
    InChi:InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)
    Definition date:2018-02-14
    Last modified:2018-12-14
    Identifier:1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
    N N NH H 2 N N O NH NH 2 O
    EAU
    Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
    Formula:C16 H21 N7 O2
    SMILES:NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
    InChi:InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)
    Definition date:2018-02-15
    Last modified:2018-12-14
    Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
    Fe 2+ Ni N N O _ H
    EJ2
    Name:NI-FE REDUCED ACTIVE CENTER
    Formula:C3 H Fe N2 Ni O
    SMILES:[Ni][H+][Fe](C#N)(C#N)C#[O+]
    InChi:InChI=1S/2CN.CO.Fe.Ni/c3*1-2
    Definition date:2018-03-23
    Last modified:2018-12-14
    Identifier:(dicyano(oxidaniumylidynemethyl)ferrio)-nickelio-hydrogen(1+)
    O N N F F CH 3
    ELQ
    Name:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
    Formula:C12 H14 F2 N2 O
    SMILES:CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
    InChi:InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
    Definition date:2018-03-27
    Last modified:2018-12-14
    Identifier:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
    HN F F N N N N H N N CH 3 H 3 C N
    F97
    Name:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
    Formula:C21 H26 F2 N8
    SMILES:c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
    InChi:InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
    Definition date:2018-03-16
    Last modified:2018-12-14
    Identifier:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
    NH 2 N O O O S
    FKE
    Name:4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
    Formula:C18 H20 N2 O3 S
    SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(CC2)c3ccccc3
    InChi:InChI=1S/C18H20N2O3S/c19-24(22,23)17-8-6-16(7-9-17)18(21)20-12-10-15(11-13-20)14-4-2-1-3-5-14/h1-9,15H,10-13H2,(H2,19,22,23)
    Definition date:2018-07-17
    Last modified:2018-12-14
    Identifier:4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
    NH 2 F O S O N O N
    FKK
    Name:4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
    Formula:C18 H20 F N3 O3 S
    SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccc(F)cc3
    InChi:InChI=1S/C18H20FN3O3S/c19-16-5-1-14(2-6-16)13-21-9-11-22(12-10-21)18(23)15-3-7-17(8-4-15)26(20,24)25/h1-8H,9-13H2,(H2,20,24,25)
    Definition date:2018-07-17
    Last modified:2018-12-14
    Identifier:4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
    NH 2 HO N O O O S
    FKQ
    Name:4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
    Formula:C18 H20 N2 O4 S
    SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3
    InChi:InChI=1S/C18H20N2O4S/c19-25(23,24)16-8-6-14(7-9-16)17(21)20-12-10-18(22,11-13-20)15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H2,19,23,24)
    Definition date:2018-07-18
    Last modified:2018-12-14
    Identifier:4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
    CH 3 H 2 C CH 3 N N
    FWH
    Name:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
    Formula:C25 H20 N2
    SMILES:Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)nc5ccccc45
    InChi:InChI=1S/C25H20N2/c1-16-14-21(19-8-4-6-10-23(19)26-16)17(2)18-12-13-25-22(15-18)20-9-5-7-11-24(20)27(25)3/h4-15H,2H2,1,3H3
    Definition date:2018-08-03
    Last modified:2018-12-14
    Identifier:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
    O N HN N N OH OH O O HO O O O P P P CH 3 O O HO HO O NH 2
    G5J
    Name:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
    Formula:C11 H18 N5 O14 P3
    SMILES:C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N
    InChi:InChI=1S/C11H18N5O14P3/c1-26-31(20,21)29-33(24,25)30-32(22,23)27-2-4-6(17)7(18)10(28-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
    Definition date:2018-05-07
    Last modified:2018-12-14
    Identifier:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
    N H N H 3 C O O
    GOJ
    Name:ethyl 1~{H}-pyrazole-4-carboxylate
    Formula:C6 H8 N2 O2
    SMILES:CCOC(=O)c1c[nH]nc1
    InChi:InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
    Definition date:2018-05-31
    Last modified:2018-12-14
    Identifier:ethyl 1~{H}-pyrazole-4-carboxylate
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