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XKW
XKW
Name:(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
Formula:C17 H16 F3 N5 O2 S
SMILES:O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F
InChi:InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1
Definition date:2022-11-28
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
UY9
UY9
Name:6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide
Formula:C31 H28 F3 N7 O2
SMILES:FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)c1ccnc2c1cc(CC)cc2C(=O)NC
InChi:InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(42)35-2)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17-40/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3,(H,35,42)
Definition date:2022-08-29
Last modified:2023-01-06
Release date:2023-01-11
Identifier:6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide
OWU
OWU
Name:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one
Formula:C27 H33 N13 O9 S
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CN[S](=O)(=O)CCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:InChI=1S/C27H33N13O9S/c28-22-16-24(33-9-31-22)39(11-35-16)26-20(44)19(43)13(49-26)7-38-4-1-2-14-37-17-23(29)32-10-34-25(17)40(14)27-21(45)18(42)12(48-27)6-36-50(46,47)5-3-30-15(41)8-38/h9-13,18-21,26-27,36,42-45H,3-8H2,(H,30,41)(H2,28,31,33)(H2,29,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:2022-09-27
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one
OX0
OX0
Name:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
Formula:C25 H23 Cl N4 O
SMILES:Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#C)c3)CC=2C1=O
InChi:InChI=1S/C25H23ClN4O/c1-2-18-4-3-5-20(14-18)15-28-12-10-23-22(17-28)24(31)30(25-27-11-13-29(23)25)16-19-6-8-21(26)9-7-19/h1,3-9,14H,10-13,15-17H2
Definition date:2022-05-18
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
X8N
X8N
Name:(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
Formula:C19 H18 Cl N5 O4
SMILES:O=C(Nc1nnn[NH]1)C(Cc1ccc(cc1)c1cccc(Cl)c1)OC(C)C(=O)O
InChi:InChI=1S/C19H18ClN5O4/c1-11(18(27)28)29-16(17(26)21-19-22-24-25-23-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16H,9H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)/t11-,16-/m0/s1
Definition date:2022-11-07
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
OY9
OY9
Name:3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
Formula:C22 H19 Cl N4 O
SMILES:Clc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
Definition date:2022-05-19
Last modified:2023-01-06
Release date:2023-01-11
Identifier:3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
XPZ
XPZ
Name:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
Formula:C25 H41 N O3
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O
InChi:InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
Definition date:2022-01-06
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
S9C
S9C
Name:7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
Formula:C16 H10 F N3
SMILES:Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2
InChi:InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H
Definition date:2022-12-14
Last modified:2023-01-06
Release date:2023-01-11
Identifier:7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
OOX
OOX
Name:14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one
Formula:C18 H21 N O4
SMILES:O=C1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54
InChi:InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
Synonyms:Oxycodone
Definition date:2022-03-04
Last modified:2023-01-06
Release date:2023-01-11
Identifier:14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one
P3O
P3O
Name:3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
Formula:C23 H21 Cl N4 O2
SMILES:Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1
InChi:InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3
Definition date:2022-05-24
Last modified:2023-01-06
Release date:2023-01-11
Identifier:3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
XEM
XEM
Name:1-nitrosopropane
Formula:C3 H7 N O
SMILES:CCCN=O
InChi:InChI=1S/C3H7NO/c1-2-3-4-5/h2-3H2,1H3
Definition date:2020-12-14
Last modified:2023-01-06
Release date:2023-01-11
Identifier:1-nitrosopropane
R5K
R5K
Name:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
Formula:C26 H40 Cl N7 O3
SMILES:Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N
InChi:InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1
Definition date:2022-06-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
P4I
P4I
Name:3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
Formula:C22 H19 Br N4 O
SMILES:Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
Definition date:2022-05-24
Last modified:2023-01-06
Release date:2023-01-11
Identifier:3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
T83
T83
Name:7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
Formula:C10 H8 O4
SMILES:COc1cc2C=CC(=O)Oc2cc1O
InChi:InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Definition date:2022-07-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
T8Q
T8Q
Name:N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
Formula:C23 H36 N6 O6
SMILES:CC(C)(C)OC(=O)N1CCC(CC1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
Definition date:2022-07-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
T96
T96
Name:N-[(4-aminophenyl)methyl]adenosine
Formula:C17 H20 N6 O4
SMILES:Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
Definition date:2022-07-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N-[(4-aminophenyl)methyl]adenosine
T9I
T9I
Name:N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
Formula:C19 H21 N5 O4
SMILES:OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O
InChi:InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
Definition date:2022-07-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
T9R
T9R
Name:N-[(4-hydroxyphenyl)methyl]adenosine
Formula:C17 H19 N5 O5
SMILES:Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
Definition date:2022-07-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N-[(4-hydroxyphenyl)methyl]adenosine
KQO
KQO
Name:(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
Formula:C25 H28 F N5 O3
SMILES:COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4
InChi:InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1
Definition date:2022-10-06
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
TAI
TAI
Name:N-[3-(4-aminophenyl)propyl]adenosine
Formula:C19 H24 N6 O4
SMILES:Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
Definition date:2022-07-20
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N-[3-(4-aminophenyl)propyl]adenosine
SGU
SGU
Name:(5S)-5-methyloxolane-2,2-diol
Formula:C5 H10 O3
SMILES:CC1CCC(O)(O)O1
InChi:InChI=1S/C5H10O3/c1-4-2-3-5(6,7)8-4/h4,6-7H,2-3H2,1H3/t4-/m0/s1
Definition date:2022-07-01
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(5S)-5-methyloxolane-2,2-diol
SJ3
SJ3
Name:(4R)-4-hydroxypentanoic acid
Formula:C5 H10 O3
SMILES:O=C(O)CCC(C)O
InChi:InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
Definition date:2022-07-05
Last modified:2023-01-06
Release date:2023-01-11
Identifier:(4R)-4-hydroxypentanoic acid
SJI
SJI
Name:N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
Formula:C24 H36 N4 O2
SMILES:CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
InChi:InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
Definition date:2022-07-06
Last modified:2023-01-06
Release date:2023-01-11
Identifier:N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
KG6
KG6
Name:3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
Formula:C28 H35 N13 O9
SMILES:NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
Definition date:2022-05-25
Last modified:2023-01-06
Release date:2023-01-11
Identifier:3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
KGI
KGI
Name:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
Formula:C27 H33 N13 O9
SMILES:NCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C27H33N13O9/c28-4-14(41)31-5-11-18(44)21(47)27(48-11)40-13(37-17-23(30)33-9-35-25(17)40)2-1-3-38(7-15(42)43)6-12-19(45)20(46)26(49-12)39-10-36-16-22(29)32-8-34-24(16)39/h8-12,18-21,26-27,44-47H,3-7,28H2,(H,31,41)(H,42,43)(H2,29,32,34)(H2,30,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
Definition date:2022-05-25
Last modified:2023-01-06
Release date:2023-01-11
Identifier:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

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