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E6T
E6T
Name:3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
Formula:C16 H10 N2 O2
SMILES:Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34
InChi:InChI=1S/C16H10N2O2/c19-11-3-1-2-9(6-11)13-8-17-15-12(13)5-4-10-7-18-16(20)14(10)15/h1-8,17,19H
Definition date:2018-02-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
E6W
E6W
Name:2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
Formula:C16 H9 Br N2 O
SMILES:Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4
InChi:InChI=1S/C16H9BrN2O/c17-15-12(9-4-2-1-3-5-9)11-7-6-10-8-18-16(20)13(10)14(11)19-15/h1-8,19H
Definition date:2018-02-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
EKN
EKN
Name:(2~{S})-2-(2-azanylethylamino)butanedioic acid
Formula:C6 H12 N2 O4
SMILES:NCCN[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C6H12N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1
Definition date:2018-03-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-(2-azanylethylamino)butanedioic acid
EKQ
EKQ
Name:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
Formula:C10 H16 N2 O8
SMILES:OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
Definition date:2018-03-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
EZA
EZA
Name:N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide
Formula:C39 H52 F2 N6 O8
SMILES:C(Cc1cc(F)cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C(C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)=O)NC(C=[C@H]CCCC)=O
InChi:InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24-,28+,29+,30+,31+,32+/m1/s1
Definition date:2018-02-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide
F5J
F5J
Name:7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:C17 H18 N4 O4
SMILES:c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N
InChi:InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
Definition date:2018-02-28
Last modified:2018-05-11
Release date:2018-05-16
Identifier:7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FGJ
FGJ
Name:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
Formula:C15 H28 O5
SMILES:C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O
InChi:InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
Definition date:2018-03-29
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
FYV
FYV
Name:3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
Formula:C11 H8 N4
SMILES:c1cc(ccn1)c2n3c(nc2)cccn3
InChi:InChI=1S/C11H8N4/c1-2-11-13-8-10(15(11)14-5-1)9-3-6-12-7-4-9/h1-8H
Definition date:2018-04-26
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
FZJ
FZJ
Name:3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
Formula:C13 H13 N5 O2
SMILES:c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
InChi:InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)
Definition date:2018-04-30
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
9K4
9K4
Name:2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide
Formula:C32 H52 F3 N5 O9
SMILES:C(Cc1c(cc(c(F)c1)F)F)(N)CC(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(C)=O)CC2
InChi:InChI=1S/C32H52F3N5O9/c1-25(41)37-2-8-44-10-12-46-14-16-48-18-19-49-17-15-47-13-11-45-9-3-38-31(42)24-39-4-6-40(7-5-39)32(43)22-27(36)20-26-21-29(34)30(35)23-28(26)33/h21,23,27H,2-20,22,24,36H2,1H3,(H,37,41)(H,38,42)/t27-/m1/s1
Definition date:2017-05-17
Last modified:2018-05-04
Release date:2018-05-09
Identifier:2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide
9QV
9QV
Name:uridine 2',5'-bis(dihydrogen phosphate)
Formula:C9 H14 N2 O12 P2
SMILES:O(P(O)(=O)O)CC1C(C(C(O1)N2C=CC(=O)NC2=O)OP(O)(O)=O)O
InChi:InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-7(23-25(18,19)20)6(13)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-/m1/s1
Definition date:2017-05-31
Last modified:2018-05-04
Release date:2018-05-09
Identifier:uridine 2',5'-bis(dihydrogen phosphate)
N45
N45
Name:6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
Formula:C17 H20 N6 O2
SMILES:O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
InChi:InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
Definition date:2018-03-02
Last modified:2018-05-04
Release date:2018-05-09
Identifier:6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
M5T
M5T
Name:5-Methyluridine triphosphate
Formula:C10 H17 N2 O15 P3
SMILES:C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O)=O)O2)O)O
InChi:InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
Definition date:2016-09-28
Last modified:2018-05-04
Release date:2018-05-09
Identifier:5-methyluridine 5'-(tetrahydrogen triphosphate)
AV5
AV5
Name:2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Formula:C20 H14 Cl N3 O3
SMILES:CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4
InChi:InChI=1S/C20H14ClN3O3/c1-11-22-19-17(20(27)24(11)10-16(25)26)14-4-2-3-5-15(14)23-18(19)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,25,26)
Definition date:2017-08-23
Last modified:2018-05-04
Release date:2018-05-09
Identifier:2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
AW8
AW8
Name:2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Formula:C20 H15 Cl F N3 O3
SMILES:CC1=Nc2c(nc3ccc(F)cc3c2[CH](O)N1CC(O)=O)c4ccc(Cl)cc4
InChi:InChI=1S/C20H15ClFN3O3/c1-10-23-19-17(20(28)25(10)9-16(26)27)14-8-13(22)6-7-15(14)24-18(19)11-2-4-12(21)5-3-11/h2-8,20,28H,9H2,1H3,(H,26,27)/t20-/m1/s1
Definition date:2017-08-24
Last modified:2018-05-04
Release date:2018-05-09
Identifier:2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
B6J
B6J
Name:3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
Formula:C18 H14 N6 O2
SMILES:c1c(cccc1c4c(c2cccc(O)c2)nc3c(c(nc(n3)N)N)n4)O
InChi:InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
Definition date:2017-08-02
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
9GH
9GH
Name:2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
Formula:C16 H16 I N3 O3 S
SMILES:CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
InChi:InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
9GK
9GK
Name:3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid
Formula:C19 H16 I N O4
SMILES:OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O
InChi:InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid
9GN
9GN
Name:3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid
Formula:C14 H14 I N O3 S
SMILES:CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2
InChi:InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid
9GQ
9GQ
Name:5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
Formula:C15 H16 I N O4
SMILES:CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2
InChi:InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
9GT
9GT
Name:3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid
Formula:C14 H12 I N O4
SMILES:OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O
InChi:InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid
9GW
9GW
Name:3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid
Formula:C14 H14 I N O4
SMILES:CCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2
InChi:InChI=1S/C14H14INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid
9GZ
9GZ
Name:5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
Formula:C17 H11 F I N O3
SMILES:OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O
InChi:InChI=1S/C17H11FINO3/c18-11-5-3-10(4-6-11)12-9-13(17(22)23)16(21)14(19)15(12)20-7-1-2-8-20/h1-9,21H,(H,22,23)
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
9H2
9H2
Name:6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
Formula:C11 H9 I2 N O2
SMILES:OCc1cc(I)c(n2cccc2)c(I)c1O
InChi:InChI=1S/C11H9I2NO2/c12-8-5-7(6-15)11(16)9(13)10(8)14-3-1-2-4-14/h1-5,15-16H,6H2
Definition date:2017-05-18
Last modified:2018-05-04
Release date:2018-05-09
Identifier:6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
8FY
8FY
Name:N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula:C21 H18 N8
SMILES:c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5
InChi:InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)
Definition date:2017-02-03
Last modified:2018-05-04
Release date:2018-05-09
Identifier:N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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