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A1IBD
A1IBD
Name:~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide
Formula:C10 H16 N2 O2 S
SMILES:C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1
InChi:InChI=1S/C10H16N2O2S/c1-8-3-5-10(6-4-8)15(13,14)12-7-9(2)11/h3-6,9,12H,7,11H2,1-2H3/t9-/m0/s1
Definition date:2024-05-10
Last modified:2024-06-28
Release date:2024-07-03
Identifier:~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide
A1IBE
A1IBE
Name:~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
Formula:C9 H13 F N2 O3 S
SMILES:NC[CH](O)CN[S](=O)(=O)c1ccccc1F
InChi:InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1
Definition date:2024-05-10
Last modified:2024-06-28
Release date:2024-07-03
Identifier:~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
A1IBQ
A1IBQ
Name:~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide
Formula:C14 H14 F2 N2 O2 S
SMILES:N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2
InChi:InChI=1S/C14H14F2N2O2S/c15-11-6-12(16)8-13(7-11)21(19,20)18-9-14(17)10-4-2-1-3-5-10/h1-8,14,18H,9,17H2/t14-/m1/s1
Definition date:2024-05-14
Last modified:2024-06-28
Release date:2024-07-03
Identifier:~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide
G8I
G8I
Name:(2S)-2-hydroxy-3,3-dimethylbutanoic acid
Formula:C6 H12 O3
SMILES:O=C(O)C(O)C(C)(C)C
InChi:InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
Definition date:2023-07-20
Last modified:2024-06-28
Release date:2024-07-03
Identifier:(2S)-2-hydroxy-3,3-dimethylbutanoic acid
GHO
GHO
Name:(1R)-1-hydroxyethane-1-sulfonic acid
Formula:C2 H6 O4 S
SMILES:CC(O)S(=O)(=O)O
InChi:InChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)/t2-/m1/s1
Definition date:2023-07-20
Last modified:2024-06-28
Release date:2024-07-03
Identifier:(1R)-1-hydroxyethane-1-sulfonic acid
GIW
GIW
Name:1,3-dithiane-2-carboxylic acid
Formula:C5 H8 O2 S2
SMILES:O=C(O)C1SCCCS1
InChi:InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
Definition date:2023-07-20
Last modified:2024-06-28
Release date:2024-07-03
Identifier:1,3-dithiane-2-carboxylic acid
GJM
GJM
Name:(2S)-oxane-2-carboxylic acid
Formula:C6 H10 O3
SMILES:O=C(O)C1CCCCO1
InChi:InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)/t5-/m0/s1
Definition date:2023-07-20
Last modified:2024-06-28
Release date:2024-07-03
Identifier:(2S)-oxane-2-carboxylic acid
AJO
AJO
Name:2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide
Formula:C11 H14 N4 O
SMILES:CN(CC#N)CC(=O)Nc1cccc(C)n1
InChi:InChI=1S/C11H14N4O/c1-9-4-3-5-10(13-9)14-11(16)8-15(2)7-6-12/h3-5H,7-8H2,1-2H3,(H,13,14,16)
Definition date:2021-11-09
Last modified:2024-06-26
Release date:2024-06-19
Identifier:2-[cyanomethyl(methyl)amino]-~{N}-(6-methylpyridin-2-yl)ethanamide
XCQ
XCQ
Name:7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C23 H25 Cl N2 O6 S
SMILES:C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
InChi:InChI=1S/C23H25ClN2O6S/c1-13(32-19(27)7-4-10-25)16-5-3-6-17-20(22(23(28)29)26-21(16)17)14-8-9-15(18(24)11-14)12-33(2,30)31/h3,5-6,8-9,11,13,26H,4,7,10,12,25H2,1-2H3,(H,28,29)/t13-/m0/s1
Definition date:2023-06-06
Last modified:2024-06-21
Release date:2024-06-26
Identifier:7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XDO
XDO
Name:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:C27 H30 F6 O3
SMILES:C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C27H30F6O3/c1-17-19(15-20(34)16-22(17)35)9-8-18-7-6-12-24(3)21(18)10-14-23(24,2)11-4-5-13-25(36,26(28,29)30)27(31,32)33/h8-9,20-22,34-36H,1,6-7,10,12,14-16H2,2-3H3/b18-8+,19-9-/t20-,21+,22+,23+,24+/m1/s1
Synonyms:Xe4MeCF3 analog
Definition date:2023-06-06
Last modified:2024-06-21
Release date:2024-06-26
Identifier:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Y66
Y66
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
Formula:C40 H46 N12 O17 P2 S
SMILES:Cc1nnc(NC(=O)c2ccc(cc2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1
InChi:InChI=1S/C40H46N12O17P2S/c1-16-8-22-23(9-17(16)2)52-27(55)10-21(19-4-6-20(7-5-19)34(59)45-39-49-48-18(3)72-39)40(52)36(46-38(61)47-37(40)60)50(22)11-24(53)29(56)25(54)12-66-70(62,63)69-71(64,65)67-13-26-30(57)31(58)35(68-26)51-15-44-28-32(41)42-14-43-33(28)51/h4-9,14-15,21,24-27,29-31,35,53-58H,10-13H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,49,59)(H,47,60,61)/t21-,24+,25-,26+,27+,29+,30+,31+,35+,40-/m0/s1
Definition date:2023-01-06
Last modified:2024-06-21
Release date:2024-06-26
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
X1T
X1T
Name:6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
Formula:C21 H22 F2 N4 O3
SMILES:FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)CC1CCOC1
InChi:InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/t13-/m0/s1
Definition date:2023-10-19
Last modified:2024-06-21
Release date:2024-06-26
Identifier:6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
A1ACY
A1ACY
Name:4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
Formula:C16 H19 N O7
SMILES:CC1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc12
InChi:InChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)22-16-13(17)15(21)14(20)11(6-18)24-16/h2-5,11,13-16,18,20-21H,6,17H2,1H3/t11-,13-,14-,15-,16-/m1/s1
Definition date:2024-01-17
Last modified:2024-06-21
Release date:2024-06-26
Identifier:4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
ZRH
ZRH
Name:(2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one
Formula:C17 H16 F N3 O2
SMILES:CC(COc1ccccc1)C(=O)n1nc(N)c2ccc(F)cc21
InChi:InChI=1S/C17H16FN3O2/c1-11(10-23-13-5-3-2-4-6-13)17(22)21-15-9-12(18)7-8-14(15)16(19)20-21/h2-9,11H,10H2,1H3,(H2,19,20)/t11-/m0/s1
Definition date:2023-03-24
Last modified:2024-06-21
Release date:2024-06-26
Identifier:(2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one
X6U
X6U
Name:3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:C21 H20 N2 O4 S
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N
InChi:InChI=1S/C21H20N2O4S/c1-12(2)16-5-4-6-17-18(20(21(24)25)23-19(16)17)13-7-8-14(11-28(3,26)27)15(9-13)10-22/h4-9,12,23H,11H2,1-3H3,(H,24,25)
Definition date:2023-06-05
Last modified:2024-06-21
Release date:2024-06-26
Identifier:3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
X78
X78
Name:3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:C21 H19 N3 O3 S
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3cccc4nc(NC(C)=O)sc34
InChi:InChI=1S/C21H19N3O3S/c1-10(2)12-6-4-7-13-16(18(20(26)27)24-17(12)13)14-8-5-9-15-19(14)28-21(23-15)22-11(3)25/h4-10,24H,1-3H3,(H,26,27)(H,22,23,25)
Definition date:2023-06-05
Last modified:2024-06-21
Release date:2024-06-26
Identifier:3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
XZH
XZH
Name:7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C24 H27 F N6 O6 S2
SMILES:C[CH](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
InChi:InChI=1S/C24H27FN6O6S2/c1-14(31-12-17(29-30-31)11-27-39(36,37)9-8-26)18-4-3-5-19-21(23(24(32)33)28-22(18)19)15-6-7-16(20(25)10-15)13-38(2,34)35/h3-7,10,12,14,27-28H,8-9,11,13,26H2,1-2H3,(H,32,33)/t14-/m0/s1
Definition date:2023-06-09
Last modified:2024-06-21
Release date:2024-06-26
Identifier:7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XZL
XZL
Name:7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C26 H25 F N2 O5 S
SMILES:C[CH](Oc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
InChi:InChI=1S/C26H25FN2O5S/c1-15(34-19-10-6-16(13-28)7-11-19)20-4-3-5-21-23(25(26(30)31)29-24(20)21)17-8-9-18(22(27)12-17)14-35(2,32)33/h3-12,15,29H,13-14,28H2,1-2H3,(H,30,31)/t15-/m0/s1
Definition date:2023-06-09
Last modified:2024-06-21
Release date:2024-06-26
Identifier:7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XZQ
XZQ
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
Formula:C43 H48 N10 O17 P2
SMILES:O=C(Nc1ccccc1)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:InChI=1S/C43H48N10O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)14-25(22-7-6-8-23(13-22)38(60)48-24-9-4-3-5-10-24)43(53)40(49-42(62)50-41(43)61)51(26)15-28(54)33(57)29(55)16-67-71(63,64)70-72(65,66)68-17-30-34(58)35(59)39(69-30)52-19-47-32-36(44)45-18-46-37(32)52/h3-13,18-19,25,28-31,33-35,39,54-59H,14-17H2,1-2H3,(H,48,60)(H,63,64)(H,65,66)(H2,44,45,46)(H,50,61,62)/t25-,28+,29-,30-,31-,33+,34-,35-,39-,43+/m1/s1
Definition date:2022-12-19
Last modified:2024-06-21
Release date:2024-06-26
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
XZR
XZR
Name:7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C27 H27 Cl N2 O5 S
SMILES:C[CH](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
InChi:InChI=1S/C27H27ClN2O5S/c1-16(35-14-18-8-6-17(13-29)7-9-18)21-4-3-5-22-24(26(27(31)32)30-25(21)22)19-10-11-20(23(28)12-19)15-36(2,33)34/h3-12,16,30H,13-15,29H2,1-2H3,(H,31,32)/t16-/m1/s1
Definition date:2023-06-09
Last modified:2024-06-21
Release date:2024-06-26
Identifier:7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XZU
XZU
Name:3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide
Formula:C20 H22 N2 O
SMILES:O=C(Nc1ccccc1)c1cccc(c1)C1CC1NC1CCC1
InChi:InChI=1S/C20H22N2O/c23-20(22-17-8-2-1-3-9-17)15-7-4-6-14(12-15)18-13-19(18)21-16-10-5-11-16/h1-4,6-9,12,16,18-19,21H,5,10-11,13H2,(H,22,23)/t18-,19+/m1/s1
Definition date:2022-12-19
Last modified:2024-06-21
Release date:2024-06-26
Identifier:3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide
XLZ
XLZ
Name:7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C24 H26 Cl N5 O4 S
SMILES:C[CH](n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
InChi:InChI=1S/C24H26ClN5O4S/c1-14(30-12-17(28-29-30)5-4-10-26)18-6-3-7-19-21(23(24(31)32)27-22(18)19)15-8-9-16(20(25)11-15)13-35(2,33)34/h3,6-9,11-12,14,27H,4-5,10,13,26H2,1-2H3,(H,31,32)/t14-/m0/s1
Definition date:2023-06-08
Last modified:2024-06-21
Release date:2024-06-26
Identifier:7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XM8
XM8
Name:7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C27 H27 Cl N2 O5 S
SMILES:C[CH](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
InChi:InChI=1S/C27H27ClN2O5S/c1-16(35-14-18-8-6-17(13-29)7-9-18)21-4-3-5-22-24(26(27(31)32)30-25(21)22)19-10-11-20(23(28)12-19)15-36(2,33)34/h3-12,16,30H,13-15,29H2,1-2H3,(H,31,32)/t16-/m0/s1
Definition date:2023-06-08
Last modified:2024-06-21
Release date:2024-06-26
Identifier:7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Y0Z
Y0Z
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:C43 H48 N10 O17 P2
SMILES:O=C(Nc1ccccc1)c1cccc(c1)CCC(=O)N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=2
InChi:InChI=1S/C43H48N10O17P2/c1-21-13-26-27(14-22(21)2)53(31(56)12-11-23-7-6-8-24(15-23)40(60)48-25-9-4-3-5-10-25)33-39(49-43(62)50-41(33)61)51(26)16-28(54)34(57)29(55)17-67-71(63,64)70-72(65,66)68-18-30-35(58)36(59)42(69-30)52-20-47-32-37(44)45-19-46-38(32)52/h3-10,13-15,19-20,28-30,34-36,42,54-55,57-59H,11-12,16-18H2,1-2H3,(H,48,60)(H,63,64)(H,65,66)(H2,44,45,46)(H2,49,50,61,62)/t28-,29+,30+,34-,35+,36+,42+/m0/s1
Definition date:2022-12-21
Last modified:2024-06-21
Release date:2024-06-26
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
XMN
XMN
Name:3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:C22 H24 F N3 O4
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3
InChi:InChI=1S/C22H24FN3O4/c1-11(2)14-4-3-5-15-18(20(22(29)30)26-19(14)15)12-6-7-13(16(23)8-12)9-25-21(28)17(24)10-27/h3-8,11,17,26-27H,9-10,24H2,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1
Definition date:2023-06-08
Last modified:2024-06-21
Release date:2024-06-26
Identifier:3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

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数据于2025-10-15公开中

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