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UTA
UTA
Name:acetyl-oxa(dethia)-CoA
Formula:C23 H38 N7 O18 P3
SMILES:n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C)C(C(NCCC(NCCOC(C)=O)=O)=O)O)(=O)O)OP(O)(O)=O
InChi:InChI=1S/C23H38N7O18P3/c1-12(31)43-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-45-51(41,42)48-50(39,40)44-8-13-17(47-49(36,37)38)16(33)22(46-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Synonyms:(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate
Definition date:2020-06-01
Last modified:2021-05-28
Release date:2021-06-02
Identifier:(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate (non-preferred name)
UTD
UTD
Name:4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one
Formula:C21 H21 Cl F N O
SMILES:Fc3ccc(C(=O)CCCN1CC=C(CC1)c2ccc(cc2)Cl)cc3
InChi:InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
Definition date:2020-06-01
Last modified:2021-05-28
Release date:2021-06-02
Identifier:4-[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-(4-fluorophenyl)butan-1-one
UWJ
UWJ
Name:5-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C11 H17 N2 O8 P Se
SMILES:C1(NC(C(=CN1C2OC(COP(=O)(O)O)C(O)C2[Se]C)C)=O)=O
InChi:InChI=1S/C11H17N2O8PSe/c1-5-3-13(11(16)12-9(5)15)10-8(23-2)7(14)6(21-10)4-20-22(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1
Definition date:2020-06-02
Last modified:2021-05-28
Release date:2021-06-02
Identifier:5-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
UZJ
UZJ
Name:2-deoxy-beta-D-ribopyranose
Formula:C5 H10 O4
SMILES:C1(O)C(CC(O)OC1)O
InChi:InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m0/s1
Synonyms:2-deoxy-beta-D-erythro-pentopyranose
Definition date:2020-06-09
Last modified:2021-05-28
Release date:2021-06-02
Identifier:2-deoxy-beta-D-erythro-pentopyranose
IJE
IJE
Name:{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
Formula:C17 H24 N3 O5 P
SMILES:OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3)OC)OC)=O
InChi:InChI=1S/C17H24N3O5P/c1-24-15-9-13-14(10-16(15)25-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23)
Definition date:2020-06-29
Last modified:2021-05-28
Release date:2021-06-02
Identifier:{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
X4M
X4M
Name:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Formula:C20 H25 N7 O10 P2 S2
SMILES:c1nc6c(n1C5C3C(C(COP(S)(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5)O)N=C(NC6=O)N
InChi:InChI=1S/C20H25N7O10P2S2/c21-20-25-17-14(18(29)26-20)24-8-27(17)19-16-15(28)12(35-19)6-33-38(30,40)36-11-4-10(34-13-1-2-22-7-23-13)3-9(11)5-32-39(31,41)37-16/h1-2,7-12,15-16,19,28H,3-6H2,(H,30,40)(H,31,41)(H3,21,25,26,29)/t9-,10-,11+,12-,15-,16-,19-,38-,39-/m1/s1
Definition date:2020-11-30
Last modified:2021-05-28
Release date:2021-06-02
Identifier:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
X5J
X5J
Name:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Formula:C20 H26 N8 O9 P2 S2
SMILES:c1nc6c(n1C2OC3COP(=O)(OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N=C(NC6=O)N
InChi:InChI=1S/C20H26N8O9P2S2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(35-19)6-34-38(31,40)36-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-33-39(32,41)37-16/h1-2,7-12,15-16,19,29H,3-6H2,(H,31,40)(H,32,41)(H,22,23,25)(H3,21,26,27,30)/t9-,10-,11+,12-,15-,16-,19-,38-,39-/m1/s1
Definition date:2020-11-30
Last modified:2021-05-28
Release date:2021-06-02
Identifier:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
X8P
X8P
Name:(tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
Formula:C58 H62 N8 O3 Ru S
SMILES:C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2ccccc2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n%10%11)C)=O
InChi:InChI=1S/C31H39N3O3S.C15H11N3.C12H12N2.Ru/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26
Definition date:2020-12-03
Last modified:2021-05-28
Release date:2021-06-02
Identifier:(tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)propyl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
X8S
X8S
Name:(tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
Formula:C50 H54 N8 O3 Ru S
SMILES:C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c(cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cccc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C)C
InChi:InChI=1S/C23H31N3O3S.C15H11N3.C12H12N2.Ru/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19
Definition date:2020-12-03
Last modified:2021-05-28
Release date:2021-06-02
Identifier:(tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
UY1
UY1
Name:2'-O-methylpseudouridine-5'-monophosphate
Formula:C10 H15 N2 O9 P
SMILES:C1(C(OC)C(O)C(O1)COP(=O)(O)O)C2C(=O)NC(N=C2)=O
InChi:InChI=1S/C10H15N2O9P/c1-19-8-6(13)5(3-20-22(16,17)18)21-7(8)4-2-11-10(15)12-9(4)14/h2,5-8,13H,3H2,1H3,(H2,16,17,18)(H2,11,12,14,15)/t5-,6-,7+,8-/m1/s1
Definition date:2020-06-04
Last modified:2021-05-27
Release date:2020-10-07
Identifier:(1S)-1,4-anhydro-1-[(5S)-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-5-yl]-2-O-methyl-5-O-phosphono-D-ribitol
3PE
3PE
Name:1,2-Distearoyl-sn-glycerophosphoethanolamine
Formula:C41 H82 N O8 P
SMILES:NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
Synonyms:3-SN-PHOSPHATIDYLETHANOLAMINE
Definition date:2003-07-09
Last modified:2021-05-26
Identifier:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(octadecanoyloxy)propyl octadecanoate
YX4
YX4
Name:2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
Formula:C29 H30 F2 N6 O2
SMILES:CC(C)(O)c1ccc2c(n(c3cc(cnc32)c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F
InChi:InChI=1S/C29H30F2N6O2/c1-16-26(36(4)35-34-16)18-14-22-24(33-15-18)19-7-8-20(29(2,3)38)23(31)28(19)37(22)27(17-9-12-39-13-10-17)25-21(30)6-5-11-32-25/h5-8,11,14-15,17,27,38H,9-10,12-13H2,1-4H3/t27-/m0/s1
Definition date:2021-04-02
Last modified:2021-05-21
Release date:2021-05-26
Identifier:2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
ZG7
ZG7
Name:(8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:C22 H14 Br Cl N4 O2
SMILES:Clc1ccc(cc1)C1(CC1)c1nn2c(O)c(cnc2c1C#N)Oc1cccc(Br)c1
InChi:InChI=1S/C22H14BrClN4O2/c23-14-2-1-3-16(10-14)30-18-12-26-20-17(11-25)19(27-28(20)21(18)29)22(8-9-22)13-4-6-15(24)7-5-13/h1-7,10,12,29H,8-9H2
Definition date:2021-04-19
Last modified:2021-05-21
Release date:2021-05-26
Identifier:(8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
ZXX
ZXX
Name:methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
Formula:C22 H32 N4 O6
SMILES:O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(C)=O)C(C)C
InChi:InChI=1S/C22H32N4O6/c1-13(2)19(23-14(3)27)20(29)24-18(12-15-7-5-8-16(28)11-15)21(30)26-10-6-9-17(25-26)22(31)32-4/h5,7-8,11,13,17-19,25,28H,6,9-10,12H2,1-4H3,(H,23,27)(H,24,29)/t17-,18-,19-/m0/s1
Definition date:2020-05-22
Last modified:2021-05-21
Release date:2020-06-24
Identifier:methyl (3S)-1-(N-acetyl-L-valyl-3-hydroxy-L-phenylalanyl)-1,2-diazinane-3-carboxylate
YEY
YEY
Name:2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
Formula:C12 H11 N O2
SMILES:c1c(ccc2c1OCCO2)c3cccn3
InChi:InChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2
Definition date:2021-02-24
Last modified:2021-05-21
Release date:2021-05-26
Identifier:2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
FJX
FJX
Name:2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
Formula:C13 H9 Br Cl N5 O3
SMILES:Nc1nc(Cl)c2nc(O)n(Cc3cc4OCOc4cc3Br)c2n1
InChi:InChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19)
Definition date:2020-05-27
Last modified:2021-05-21
Release date:2021-05-26
Identifier:2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
FK0
FK0
Name:2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
Formula:C12 H8 Br Cl F N5 O
SMILES:Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
InChi:InChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
Definition date:2020-05-27
Last modified:2021-05-21
Release date:2021-05-26
Identifier:2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
N55
N55
Name:2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol
Formula:C18 H15 Cl N2 O
SMILES:Oc1ccc(cc1Cl)c2ccc(cc2)[CH](C=C)n3ccnc3
InChi:InChI=1S/C18H15ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h2-12,17,22H,1H2/t17-/m1/s1
Definition date:2019-11-12
Last modified:2021-05-21
Release date:2021-05-26
Identifier:2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol
N5W
N5W
Name:1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
Formula:C17 H13 F3 N2
SMILES:FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2
InChi:InChI=1S/C17H13F3N2/c18-17(19,20)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-22-10-9-21-12-22/h1-10,12H,11H2
Definition date:2019-11-12
Last modified:2021-05-21
Release date:2021-05-26
Identifier:1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
N5Z
N5Z
Name:1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
Formula:C18 H15 F N2
SMILES:Fc1ccc(cc1)c2ccc(C=CCn3ccnc3)cc2
InChi:InChI=1S/C18H15FN2/c19-18-9-7-17(8-10-18)16-5-3-15(4-6-16)2-1-12-21-13-11-20-14-21/h1-11,13-14H,12H2/b2-1+
Definition date:2019-11-12
Last modified:2021-05-21
Release date:2021-05-26
Identifier:1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
RHH
RHH
Name:4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
Formula:C19 H19 N7 O
SMILES:Cc1nc2ccc(nc2n1CCOc3ccccn3)c4cc(N)nc(N)c4
InChi:InChI=1S/C19H19N7O/c1-12-23-15-6-5-14(13-10-16(20)25-17(21)11-13)24-19(15)26(12)8-9-27-18-4-2-3-7-22-18/h2-7,10-11H,8-9H2,1H3,(H4,20,21,25)
Definition date:2020-09-29
Last modified:2021-05-21
Release date:2021-05-26
Identifier:4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
RHT
RHT
Name:4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine
Formula:C13 H13 N5
SMILES:Cn1cnc2ccc(cc12)c3cc(N)nc(N)c3
InChi:InChI=1S/C13H13N5/c1-18-7-16-10-3-2-8(4-11(10)18)9-5-12(14)17-13(15)6-9/h2-7H,1H3,(H4,14,15,17)
Definition date:2020-09-30
Last modified:2021-05-21
Release date:2021-05-26
Identifier:4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine
RHW
RHW
Name:4-(1-benzofuran-5-yl)pyridine-2,6-diamine
Formula:C13 H11 N3 O
SMILES:Nc1cc(cc(N)n1)c2ccc3occc3c2
InChi:InChI=1S/C13H11N3O/c14-12-6-10(7-13(15)16-12)8-1-2-11-9(5-8)3-4-17-11/h1-7H,(H4,14,15,16)
Definition date:2020-09-30
Last modified:2021-05-21
Release date:2021-05-26
Identifier:4-(1-benzofuran-5-yl)pyridine-2,6-diamine
RHZ
RHZ
Name:4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine
Formula:C12 H11 Cl N2 O
SMILES:COc1cc(ccc1Cl)c2ccnc(N)c2
InChi:InChI=1S/C12H11ClN2O/c1-16-11-6-8(2-3-10(11)13)9-4-5-15-12(14)7-9/h2-7H,1H3,(H2,14,15)
Definition date:2020-09-30
Last modified:2021-05-21
Release date:2021-05-26
Identifier:4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine
RJ2
RJ2
Name:1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine
Formula:C17 H17 N3 O
SMILES:C1CN(CCN1)c2cc(ccn2)c3ccc4occc4c3
InChi:InChI=1S/C17H17N3O/c1-2-16-15(4-10-21-16)11-13(1)14-3-5-19-17(12-14)20-8-6-18-7-9-20/h1-5,10-12,18H,6-9H2
Definition date:2020-09-30
Last modified:2021-05-21
Release date:2021-05-26
Identifier:1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine

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